Links to individual publications
All Publications of the Institute for Theoretical Chemistry
2021
- Oliveira, R. R., Molpeceres, G., Fantuzzi, F., Quitián-Lara, H. M., Boechat-Roberty, H. M., & Kästner, J. “Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs).” Mon. Not. R. Astron. Soc. 500, 2564–2576 (2021)
- Tschöpe, M., Schröder, B., Erfort, S., & Rauhut, G. “High-Level Rovibrational Calculations on Ketenimine.” Front. Chem. 8, 623641 (2021)
- Titze, M., Heitkämper, J., Junge, T., Kästner, J., & Peters, R. “Highly Active Cooperative Lewis Acid—Ammonium Salt Catalyst for the Enantioselective Hydroboration of Ketones.” Angew. Chem. Int. Ed. 60, 5544–5553 (2021)
- Patel, A. K., Jadeja, R. N., Butcher, Ray. J., Kesharwani, M. K., Kästner, J., & Muddassir, Mohd. “New copper(II) complexes with (Z)-N′-\(2-hydroxynaphthalen-1-yl\methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity.” Polyhedron 195, 114969 (2021)
- Mathea, T., Petrenko, T., & Rauhut, G. “VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene.” J. Phys. Chem. A 125, 990–998 (2021)
2020
- Qasim, D., Witlox, M. J. A., Fedoseev, G., Chuang, K.-J., Banu, T., Krasnokutski, S. A., Ioppolo, S., Kästner, J., van Dishoeck, E. F., & Linnartz, H. “A cryogenic ice setup to simulate carbon atom reactions in interstellar ices.” Rev. Sci. Instrum. 91, 054501 (2020)
- Erfort, S., Tschöpe, M., Rauhut, G., Zeng, X., & Tew, D. P. “Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO.” J. Chem. Phys. 152, 174306 (2020)
- Petrenko, T., & Rauhut, G. “Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1 ← S0 vibronic absorption spectrum of formaldehyde.” J. Chem. Phys. 152, 114109 (2020)
- Molpeceres, G., & Kästner, J. “Adsorption of H₂ on amorphous solid water studied with molecular dynamics simulations.” Phys. Chem. Chem. Phys. 22, 7552–7563 (2020)
- Mathea, T., & Rauhut, G. “Assignment of vibrational states within configuration interaction calculations.” J. Chem. Phys. 152, 194112 (2020)
- Benedikter, M., Musso, J., Kesharwani, M. K., Sterz, K. L., Elser, I., Ziegler, F., Fischer, F., Plietker, B., Frey, W., Kästner, J., Winkler, M., van Slageren, J., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. “Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach.” ACS Catal. 10, 14810–14823 (2020)
- Nandi, A., Kozuch, S., & Kästner, J. “Comment on ‘Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4.’” Chem. Phys. Lett. 754, 137678 (2020)
- Shingledecker, C. N., Lamberts, T., Laas, J. C., Vasyunin, A., Herbst, E., Kästner, J., & Caselli, P. “Efficient Production of S₈ in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions.” Astrophys. J. 888, 52 (2020)
- Cooper, A. M., Kästner, J., Urban, A., & Artrith, N. “Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide.” Npj Comput. Mater. 6, 54 (2020)
- Dietrich, C. A., Schuldt, R., Born, D., Solodenko, H., Schmitz, G., & Kästner, J. “Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT.” J. Phys. Chem. A 124, 8633–8642 (2020)
- Kirchhof, M., Gugeler, K., Fischer, F. R., Nowakowski, M., Bauer, A., Alvarez-Barcia, S., Abitaev, K., Schnierle, M., Qawasmi, Y., Frey, W., Baro, A., Estes, D. P., Sottmann, T., Ringenberg, M. R., Plietker, B., Bauer, M., Kästner, J., & Laschat, S. “Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions.” Organometallics 39, 3131–3145 (2020)
- Schwarz, T. M., Weikum, E. M., Meng, K., Hadjixenophontos, E., Dietrich, C. A., Kästner, J., Stender, P., & Schmitz, G. “Field evaporation and atom probe tomography of pure water tips.” Sci. Rep. 10, 20271 (2020)
- Zaverkin, V., & Kästner, J. “Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials.” J. Chem. Theory Comput. 16, 5410–5421 (2020)
- Denzel, A., & Kästner, J. “Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression.” J. Chem. Theory Comput. 16, 5083–5089 (2020)
- Qian, W., Chu, X., Song, C., Wu, Z., Jiao, M., Liu, H., Zou, B., Rauhut, G., Tew, D. P., Wang, L., & Zeng, X. “Hydrogen-Atom Tunneling in Metaphosphorous Acid.” Chem. Eur. J. 26, 8205–8209 (2020)
- Shingledecker, C. N., Molpeceres, G., Rivilla, V., Majumdar, L., & Kästner, J. “Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine.” Astrophys. J. 897, 158 (2020)
- Petrenko, T. T., & Rauhut, G. “Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism.” Mol. Phys. 118, e1643047 (2020)
- Molpeceres, G., Zaverkin, V., & Kästner, J. “Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption.” Mon. Not. R. Astron. Soc. 499, 1373–1384 (2020)
- Kesharwani, M. K., Elser, I., Musso, J. V., Buchmeiser, M. R., & Kästner, J. “Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst.” Organometallics 39, 3146–3159 (2020)
- Enrique-Romero, J., Álvarez-Barcia, S., Kolb, F. J., Rimola, A., Ceccarelli, C., Balucani, N., Meisner, J., Ugliengo, P., Lamberts, T., & Kästner, J. “Revisiting the reactivity between HCO and CH₃ on interstellar grain surfaces.” Month. Not. Royal Astron. Soc. 493, 2523–2527 (2020)
- Dinu, D. F., Ziegler, B., Podewitz, M., Liedl, K. R., Loerting, T., Grothe, H., & Rauhut, G. “The interplay of VSCF/VCI calculations and matrix-isolation IR spectroscopy – Mid infrared spectrum of CH3CH2F and CD3CD2F.” J. Mol. Spectrosc. 367, 111224 (2020)
- Werner, H.-J., Knowles, P. J., Manby, F. R., Black, J. A., Doll, K., Heßelmann, A., Kats, D., Köhn, A., Korona, T., Kreplin, D. A., Ma, Q., Miller, T. F., Mitrushchenkov, A., Peterson, K. A., Polyak, I., Rauhut, G., & Sibaev, M. “The Molpro quantum chemistry package.” J. Chem. Phys. 152, 144107 (2020)
- Clark, W. P., Köhn, A., & Niewa, R. “The Quasi-Binary Acetonitriletriide Sr₃C₂N₂.” Angew. Chem. Int. Ed. 59, 339–342 (2020)
- Chu, X., Qian, W., Lu, B., Wang, L., Qin, J., Li, J., Rauhut, G., Trabelsi, T., Francisco, J. S., & Zeng, X. “The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide.” Angew. Chem. Int. Ed. 59, 21949–21953 (2020)
- von Szentpály, L. “Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization.” Theoretical Chemistry Accounts 139, 54 (2020)
- Erfort, S., Tschöpe, M., & Rauhut, G. “Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules.” J. Chem. Phys. 152, 244104 (2020)
2019
- Ma, Q., & Werner, H.-J. “Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12].” J. Chem. Theory Comput. (2019)
- Ziegler, B., & Rauhut, G. “Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues.” J. Phys. Chem. A 123, 3367–3373 (2019)
- Qasim, D., Fedoseev, G., Lamberts, T., Chuang, K.-J., He, J., Ioppolo, S., Kästner, J., & Linnartz, H. “Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions.” ACS Earth Space Chem. 3, 986–999 (2019)
- Brodbeck, D., Álvarez-Barcia, S., Meisner, J., Broghammer, F., Klepp, J., Garnier, D., Frey, W., Kästner, J., & Peters, R. “Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF-/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source.” Chem. Eur. J. 25, 1515–1524 (2019)
- Álvarez-Barcia, S., & Kästner, J. “Copper coordination in formylglycine generating enzymes.” Eur. Phys. J. Spec. Top. 227, 1657--1664 (2019)
- von Szentpály, L., Schwarz, W. H. E., Stoll, H., & Werner, H.-J. “Correspondence on ‘Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon.’” Angewandte Chemie International Edition 58, 2–6 (2019)
- Forschner, R., Knelles, J., Bader, K., Müller, C., Frey, W., Köhn, A., Molard, Y., Giesselmann, F., & Laschat, S. “Flavylium Salts: A Blooming Core for Bioinspired Ionic Liquid Crystals.” Chem. Eur. J. 25, 12966–12980 (2019)
- Lamberts, T., Markmeyer, M. N., Kolb, F. J., & Kästner, J. “Formation of Acetaldehyde on CO-Rich Ices.” ACS Earth Space Chem. 3, 958–963 (2019)
- Mitsuta, Y., Kästner, J., Yamanaka, S., Kawakami, T., & Okumura, M. “Free energy reaction root mapping of alanine tripeptide in water.” Mol. Phys. 117, 2284–2292 (2019)
- Denzel, A., Haasdonk, B., & Kästner, J. “Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.” J. Phys. Chem. A 123, 9600–9611 (2019)
- Markmeyer, M. N., Lamberts, T., Meisner, J., & Kästner, J. “HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid.” Mon. Not. R. Astron. Soc. 482, 293–300 (2019)
- McConnell, S. R., & Kästner, J. “Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates.” J. Comput. Chem. 40, 866–874 (2019)
- Black, J. A., & Köhn, A. “Linear and quadratic internally contracted multireference coupled-cluster approximations.” J. Chem. Phys. 150, 194107 (2019)
- Ziegler, B., & Rauhut, G. “Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.” J. Chem. Theory Comput. 15, 4187–4196 (2019)
- Cooper, A. M., & Kästner, J. “Low-Temperature Kinetic Isotope Effects in CH₃OH + H → CH₂OH + H₂ Shed Light on the Deuteration of Methanol in Space.” J. Phys. Chem. A 123, 9061–9068 (2019)
- Elser, I., Groos, J., Hauser, P. M., Koy, M., van der Ende, M., Wang, D., Frey, W., Wurst, K., Meisner, J., Ziegler, F., Kästner, J., & Buchmeiser, M. R. “Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes.” Organometallics 38, 4133–4146 (2019)
- Zens, A., Bauer, F., Kolb, B., Mannchen, F., Seubert, P., Forschner, R., Flaig, K. S., Köhn, A., Kunz, D., & Laschat, S. “Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes: Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies.” Eur. J. Org. Chem. 2019, 6285--6295 (2019)
- Kats, D., & Köhn, A. “On the distinguishable cluster approximation for triple excitations.” J. Chem. Phys. 150, 151101 (2019)
- Holm, C., Ertl, T., Schmauder, S., Kästner, J., & Gross, J. “Particle methods in natural science and engineering.” Eur. Phys. J. - S. T. 227, 1493--1499 (2019)
- Aoto, Y. A., Bargholz, A., Kats, D., Werner, H.-J., & Köhn, A. “Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order.” J. Chem. Theory Comput. 15, 2291–2305 (2019)
- Zhao, X., Chu, X., Rauhut, G., Chen, C., Song, C., Lu, B., & Zeng, X. “Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH3OPO and CH3PO2.” Angew. Chem. Int. Ed. 58, 12164–12169 (2019)
- Zhao, X., Chu, X., Rauhut, G., Chen, C., Song, C., Lu, B., & Zeng, X. “Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH₃OPO and CH₃PO₂.” Angew. Chem. Int. Ed. 58, 12164–12169 (2019)
- Schuldt, R., Kästner, J., & Naumann, S. “Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.” J. Org. Chem. 84, 2209–2218 (2019)
- Molpeceres, G., Rimola, A., Ceccarelli, C., Kästner, J., Ugliengo, P., & Maté, B. “Silicate-mediated interstellar water formation: a theoretical study.” Monthly Notices of the Royal Astronomical Society 482, 5389–5400 (2019)
- Shingledecker, C. N., Álvarez-Barcia, S., Korn, V. H., & Kästner, J. “The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone.” Astrophys. J. 878, 80 (2019)
- Höfener, S., Schieschke, N., Klopper, W., & Köhn, A. “The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory.” J. Chem. Phys. 150, 184110 (2019)
- Meisner, J., Kamp, I., Thi, W.-F., & Kästner, J. “The role of atom tunneling in gas-phase reactions in planet-forming disks.” Astron. Astrophys. 627, A45 (2019)
- Köhn, A., & Bargholz, A. “The second-order approximate internally contracted multireference coupled-cluster singles and doubles method icMRCC2.” J. Chem. Phys. 151, 041106 (2019)
- Qin, Y., Lu, B., Rauhut, G., Hagedorn, M., Banert, K., Song, C., Chu, X., Wang, L., & Zeng, X. “The Simplest, Isolable, Alkynyl Isocyanate HC≡CNCO: Synthesis and Characterization.” Angew. Chem. Int. Ed. 58, 17277–17281 (2019)
- Hallmen, P. P., Werner, H.-J., Kats, D., Lenz, S., Rauhut, G., Stoll, H., & van Slageren, J. “Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes.” Phys. Chem. Chem. Phys. 21, 9769–9778 (2019)
- Oprzeska-Zingrebe, E. A., Kohagen, M., Kästner, J., & Smiatek, J. “Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies.” Eur. Phys. J. - S. T. 227, 1665--1679 (2019)
- Meisner, J., Hallmen, P. P., Kästner, J., & Rauhut, G. “Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃+—Rg (Rg = He, Ne, Ar, Kr).” J. Chem. Phys. 150, 084306 (2019)
- Ziegler, B., & Rauhut, G. “Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate.” Mol. Phys. 117, 1741–1745 (2019)
2018
- Liu, W., Canola, S., Köhn, A., Engels, B., Negri, F., & Fink, R. F. “A model Hamiltonian tuned toward high level ab initiocalculations to describe the character of excitonic states in perylenebisimide aggregates.” J. Comput. Chem. 39, 1979–1989 (2018)
- Gyorffy, W., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12.” J. Chem. Phys. 148 (2018)
- Löhle, A., & Kästner, J. “Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble.” J. Chem. Theory Comput. 14, 5489–5498 (2018)
- Hallmen, P. P., Rauhut, G., Stoll, H., Mitrushchenkov, A. O., & Van Slageren, J. “Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory.” J. Chem. Theory Comput. 14, 3998–4009 (2018)
- Rieckhoff, S., Meisner, J., Kästner, J., Frey, W., & Peters, R. “Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement.” Angew. Chem. Int. Ed. 57, 1404–1408 (2018)
- Werner, H.-J., Kats, D., Köhn, A., Giereth, R., & Coughtrie, D. J. “Embedded Multireference Coupled Cluster Theory.” J. Chem. Theory Comput. 14, 693–709 (2018)
- Zhang, P., Perfetti, M., Kern, M., Hallmen, P. P., Ungur, L., Lenz, S., Ringenberg, M. R., Frey, W., Stoll, H., Rauhut, G., & Van Slageren, J. “Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes.” Chem. Sci. 9, 1221–1230 (2018)
- Denzel, A., & Kästner, J. “Gaussian process regression for geometry optimization.” J. Chem. Phys. 148, 094114 (2018)
- Denzel, A., & Kästner, J. “Gaussian Process Regression for Transition State Search.” J. Chem. Theory Comput. 14, 5777–5786 (2018)
- Álvarez-Barcia, S., Russ, P., Kästner, J., & Lamberts, T. “Hydrogen transfer reactions of interstellar complex organic molecules.” Mon. Not. R. Astron. Soc. 479, 2007–2015 (2018)
- Cooper, A. M., Hallmen, P. P., & Kästner, J. “Potential energy surface interpolation with neural networks for instanton rate calculations.” J. Chem. Phys. 148, 094106 (2018)
- Petrenko, T., & Rauhut, G. “Refined analysis of the X̃2A₂←X̃1A₁ photoelectron spectrum of furan.” J. Chem. Phys. 148, 054306 (2018)
- Ziegler, B., & Rauhut, G. “Rigorous use of symmetry within the construction of multidimensional potential energy surfaces.” J. Chem. Phys. 149, 164110 (2018)
- Ma, Q., & Werner, H. J. “Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals.” J. Chem. Theory Comput. 14, 198–215 (2018)
- Krause, C., & Werner, H.-J. “Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2.” J. Chem. Theory Comput. (2018)
- Meisner, J., Karwounopoulos, J., Walther, P., Kästner, J., & Naumann, S. “The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights.” Molecules 23, 432 (2018)
- Zaverkin, V., Lamberts, T., Markmeyer, M. N., & Kästner, J. “Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium.” Astron. Astrophys. 617, A25 (2018)
- Miranda-Rojas, S., Fernandez, I., Kästner, J., Toro-Labbé, A., & Mendizábal, F. “Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase.” ChemCatChem 10, 1052 (2018)
2017
- Petrenko, T., & Rauhut, G. “A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B₁←X̃1A₁Photoelectron Spectrum of Difluoromethane.” J. Chem. Theory Comput. 13, 5515–5527 (2017)
- Petrenko, T., & Rauhut, G. “A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems.” J. Chem. Phys. 146, 124101 (2017)
- Gyorffy, W., Knizia, G., & Werner, H. J. “Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 147 (2017)
- Lenz, M., Meisner, J., Quertinmont, L., Lutz, S., Kästner, J., & Nestl, B. M. “Asymmetric Ketone Reduction by Imine Reductases.” ChemBioChem 18, 253–256 (2017)
- Álvarez-Barcia, S., & Kästner, J. “Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.” J. Phys. Chem. B 121, 5347–5354 (2017)
- Meisner, J., Lamberts, T., & Kästner, J. “Atom Tunneling in the Water Formation Reaction H₂ + OH → H₂O + H on an Ice Surface.” ACS Earth Space Chem. 1, 399–410 (2017)
- Roy, S., & Kästner, J. “Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.” Chem. Eur. J. 23, 8949–8962 (2017)
- Hallmen, P. P., Köppl, C., Rauhut, G., Stoll, H., & Van Slageren, J. “Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes.” J. Chem. Phys. 147, 164101 (2017)
- Lamberts, T., & Kästner, J. “Influence of Surface and Bulk Water Ice on the Reactivity of a Water-forming Reaction.” Astrophys. J. 846, 43 (2017)
- Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “On the Accessible Reaction Channels of Vinyl Gold(I) Species: π-and σ-Pathways.” Chem. Eur. J. 23, 10901–10905 (2017)
- McConnell, S. R., Löhle, A., & Kästner, J. “Rate constants from instanton theory via a microcanonical approach.” J. Chem. Phys. 146, 074105 (2017)
- Schwilk, M., Ma, Q., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD).” J. Chem. Theory Comput. 13, 3650–3675 (2017)
- Ma, Q., Schwilk, M., Köppl, C., & Werner, H. J. “Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12).” J. Chem. Theory Comput. 13, 4871–4896 (2017)
- Lamberts, T., & Kästner, J. “Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H₂S → H₂ + HS in the Interstellar Medium.” J. Phys. Chem. A 121, 9736–9741 (2017)
2016
- Werner, H. J. “Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.” J. Chem. Phys. 145 (2016)
- Ziegler, B., & Rauhut, G. “Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions.” J. Chem. Phys. 144, 114114 (2016)
- Song, L., & Kästner, J. “Formation of the prebiotic molecule NH₂CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.” Phys. Chem. Chem. Phys. 18, 29278–29285 (2016)
- Menezes, F., Kats, D., & Werner, H. J. “Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2).” J. Chem. Phys. 145 (2016)
- Liu, Q., Li, H., Wu, Z., Li, D., Beckers, H., Rauhut, G., & Zeng, X. “Photolysis of Carbonyl Diisocyanate: Generation of Isocyanatocarbonyl Nitrene and Diazomethanone.” Chem. - An Asian J. 11, 2953–2959 (2016)
- Lamberts, T., Samanta, P. K., Köhn, A., & Kästner, J. “Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H₂O₂ → H₂O + OH.” Phys. Chem. Chem. Phys. 18, 33021–33030 (2016)
- Meisner, J., & Kästner, J. “Reaction Rates and Kinetic Isotope Effects of H₂ + OH → H₂O + H.” J. Chem. Phys. 144, 174303 (2016)
- Roy, S., & Kästner, J. “Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations.” Angew. Chem. Int. Ed. 55, 1168–1172 (2016)
- Ostrowski, L., Ziegler, B., & Rauhut, G. “Tensor decomposition in potential energy surface representations.” J. Chem. Phys. 145, 104103 (2016)
- Miranda-Rojas, S., Salazar-Molina, R., Kästner, J., Arratia-Perez, R., & Mendizabal, F. “Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials.” RSC Adv. 6, 4458–4468 (2016)
- Gündemir-Durmaz, T., Schmid, F., El Baz, Y., Häusser, A., Schneider, C., Bilitewski, U., Rauhut, G., Garnier, D., Baro, A., & Laschat, S. “Truncated borrelidin analogues: Synthesis by sequential cross metathesis/olefination for the southern fragment and biological evaluation.” Org. Biomol. Chem. 14, 8261–8269 (2016)
2015
- Kats, D., Kreplin, D., Werner, H. J., & Manby, F. R. “Accurate thermochemistry from explicitly correlated distinguishable cluster approximation.” J. Chem. Phys. 142, 064111 (2015)
- Sen, S., Frey, W., Meisner, J., Kästner, J., & Buchmeiser, M. R. “An Anionic Molybdenum Amidato Bisalkyl Alkylidyne Complex.” J. Organomet. Chem. 799, 223–225 (2015)
- Rauhut, G. “Anharmonic Franck-Condon Factors for the X̃2B₁ ← X̃1A₁ Photoionization of Ketene.” J. Phys. Chem. A 119, 10264–10271 (2015)
- Schwilk, M., Usvyat, D., & Werner, H. J. “Communication: Improved pair approximations in local coupled-cluster methods.” J. Chem. Phys. 142, 121102 (2015)
- Meier, P., & Rauhut, G. “Comparison of methods for calculating Franck-Condon factors beyond the harmonic approximation: How important are Duschinsky rotations?” Mol. Phys. 113, 3859–3873 (2015)
- Zenn, R. K., Abad, E., & Kästner, J. “Influence of the Environment on the Oxidative Deamination of p-Substituted Benzylamines in Monoamine Oxidase.” J. Phys. Chem. B 119, 3678–3686 (2015)
- Hallmen, P. P., & Kästner, J. “N₂ binding to the FeMo-cofactor of nitrogenase.” Z. Anorg. Allg. Chem. 641, 118 (2015)
- Köppl, C., & Werner, H. J. “On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals.” J. Chem. Phys. 142 (2015)
- Werner, H. J., Knizia, G., Krause, C., Schwilk, M., & Dornbach, M. “Scalable electron correlation methods I.: PNO-LMP2 with linear scaling in the molecular size and near-inverse-linear scaling in the number of processors.” J. Chem. Theory Comput. 11, 484–507 (2015)
- Ramakrishnan, R., & Rauhut, G. “Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations.” J. Chem. Phys. 142, 154118 (2015)
- Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “The Stabilizing Effects in Gold Carbene Complexes.” Angew. Chem. Int. Ed. 54, 10336–10340 (2015)
- Petrenko, T., & Rauhut, G. “Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation.” J. Chem. Phys. 143, 234106 (2015)
- Meier, P., Oschetzki, D., Pfeiffer, F., & Rauhut, G. “Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches.” J. Chem. Phys. 143, 244111 (2015)
- Krylov, A. I., Herbert, J. M., Furche, F., Head-Gordon, M., Knowles, P. J., Lindh, R., Manby, F. R., Pulay, P., Skylaris, C. K., & Werner, H. J. “What is the price of open-source software?” J. Phys. Chem. Lett. 6, 2751–2754 (2015)
2014
- Metz, S., Kästner, J., Sokol, A. A., Keal, T. W., & Sherwood, P. “ChemShell—a modular software package for QM/MM simulations.” WIREs Comput. Mol. Sci. 4, 101–110 (2014)
- Klein, J. E. M. N., Knizia, G., Miehlich, B., Kästner, J., & Plietker, B. “Fe or Fe–NO Catalysis? A Quantum Chemical Investigation of the [Fe(CO)₃(NO)]−-Catalyzed Cloke—Wilson Rearrangement.” Chem. Eur. J. 20, 7254–7257 (2014)
- Pfeiffer, F., & Rauhut, G. “Multi-reference vibration correlation methods.” J. Chem. Phys. 140, 064110 (2014)
- Oschetzki, D., & Rauhut, G. “Pushing the limits in accurate vibrational structure calculations: Anharmonic frequencies of lithium fluoride clusters (LiF)ₙ, n = 2-10.” Phys. Chem. Chem. Phys. 16, 16426–16435 (2014)
- Abad, E., Rommel, J. B., & Kästner, J. “Reaction Mechanism of the Bicopper Enzyme Peptidylglycine-alpha-Hydroxylating Monooxygenase.” J. Biol. Chem. 289, 13726–13738 (2014)
- Hajdok, I., Bona, A., Werner, H. J., & Kerres, J. “Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes.” Eur. Polym. J. 52, 76–87 (2014)
- Klein, J. E. M. N., Miehlich, B., Holzwarth, M. S., Bauer, M., Milek, M., Khusniyarov, M. M., Knizia, G., Werner, H. J., & Plietker, B. “The electronic ground state of [Fe(CO)₃(NO)]-: A spectroscopic and theoretical study.” Angew. Chemie - Int. Ed. 53, 1790–1794 (2014)
- Kästner, J. “Theory and Simulation of Atom Tunneling in Chemical Reactions.” WIREs Comput. Mol. Sci. 4, 158 (2014)
- Neff, M., & Rauhut, G. “Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.” Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 119, 100–106 (2014)
- Meier, P., Oschetzki, D., Berger, R., & Rauhut, G. “Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations.” J. Chem. Phys. 140, 184111 (2014)
- Álvarez-Barcia, S., Flores, J. R., & Kästner, J. “Tunneling Above the Crossover Temperature.” J. Phys. Chem. A 118, 78 (2014)
- Perrin, A., Flores Antognini, A., Zeng, X., Beckers, H., Willner, H., & Rauhut, G. “Vibrational spectrum and gas-phase structure of disulfur dinitride (S₂N₂).” Chem. - A Eur. J. 20, 10323–10331 (2014)
2013
- Grebner, C., Kästner, J., Thiel, W., & Engels, B. “A new Tabu-Search based algorithm for solvation of proteins.” J. Chem. Theory Comput. 9, 814 (2013)
- Bohner, M. U., Meisner, J., & Kästner, J. “A Quadratically-Converging Nudged Elastic Band Optimizer.” J. Chem. Theory Comput. 9, 3498–3504 (2013)
- Gyrffy, W., Shiozaki, T., Knizia, G., & Werner, H. J. “Analytical energy gradients for second-order multireference perturbation theory using density fitting.” J. Chem. Phys. 138 (2013)
- Pfeiffer, F., Rauhut, G., Feller, D., & Peterson, K. A. “Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?” J. Chem. Phys. 138, 044311 (2013)
- Oschetzki, D., Zeng, X., Beckers, H., Banert, K., & Rauhut, G. “Azidoacetylene-interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations.” Phys. Chem. Chem. Phys. 15, 6719–6725 (2013)
- Klein, J. E. M. N., Miehlich, B., Kästner, J., & Plietker, B. “Carbonylation of alkyl halides with [Fe(CO)₃(NO)]−: in silico identification of a common intermediate.” Dalton Trans. 42, 7519 (2013)
- Neff, M., Oschetzki, D., Yudin, Y., Dorozhko, Y., Currle-Linde, N., Resch, M., & Rauhut, G. “Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters.” In W. Nagel (Ed.), High Perform. Comput. Sci. Eng. ‘13 (pp. 219–230) (2013)
- Bross, D. H., Hill, J. G., Werner, H. J., & Peterson, K. A. “Explicitly correlated composite thermochemistry of transition metal species.” J. Chem. Phys. 139 (2013)
- Mascarenhas, N. M., & Kästner, J. “How maltose influences structural changes to bind to maltose-binding protein: Results from umbrella sampling simulation.” Proteins 81, 185 (2013)
- Dienberg, L., Haug, J., Rauhut, G., & Roduner, E. “Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes.” Phys. Chem. Chem. Phys. 15, 5836–5843 (2013)
- Meier, P., Bellchambers, G., Klepp, J., Manby, F. R., & Rauhut, G. “Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method.” Phys. Chem. Chem. Phys. 15, 10233–10240 (2013)
- Shiozaki, T., & Werner, H. J. “Multireference explicitly correlated F12 theories.” Mol. Phys. 111, 607–630 (2013)
- Shiozaki, T., Woywod, C., & Werner, H. J. “Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method.” Phys. Chem. Chem. Phys. 15, 262–269 (2013)
- Schütz, M., Yang, J., Chan, G. K. L., Manby, F. R., & Werner, H. J. “The orbital-specific virtual local triples correction: OSV-L(T).” J. Chem. Phys. 138, 054109 (2013)
- Kästner, J. “The Path Length Determines the Tunneling Decay of Substituted Carbenes.” Chem. Eur. J. 19, 8207–8212 (2013)
2012
- Bohner, M. U., & Kästner, J. “An algorithm to find minimum free-energy paths using umbrella integration.” J. Chem. Phys. 137, 034105 (2012)
- Mascarenhas, N. M., & Kästner, J. “Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?” BMC Struct. Biol. 12, 8 (2012)
- Krause, C., & Werner, H. J. “Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.” Phys. Chem. Chem. Phys. 14, 7591–7604 (2012)
- Meier, P., Broghammer, F., Latendorf, K., Rauhut, G., & Peters, R. “Cooperative Al(salen)-pyridinium catalysts for the asymmetric synthesis of trans-configured β-lactones by [2+2]-cyclocondensation of acylbromides and aldehydes: Investigation of pyridinium substituent effects.” Molecules 17, 7121–7150 (2012)
- Banert, K., Berndt, C., Hagedorn, M., Liu, H., Anacker, T., Friedrich, J., & Rauhut, G. “Experimental and theoretical studies on the synthesis, spectroscopic data, and reactions of formyl azide.” Angew. Chemie - Int. Ed. 51, 4718–4721 (2012)
- Rommel, J. B., Liu, Y., Werner, H. J., & Kästner, J. “Role of tunneling in the enzyme glutamate mutase.” J. Phys. Chem. B 116, 13682–13689 (2012)
- Oschetzki, D., Neff, M., Meier, P., Pfeiffer, F., & Rauhut, G. “Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation.” Croat. Chem. Acta 85, 379–390 (2012)
- Yang, J., Chan, G. K. L., Manby, F. R., Schütz, M., & Werner, H. J. “The orbital-specific-virtual local coupled cluster singles and doubles method.” J. Chem. Phys. 136, 144105 (2012)
- Kästner, J. “Umbrella integration with higher-order correction terms.” J. Chem. Phys. 136, 234102 (2012)
2011
- Argyrakis, W., Köppl, C., Werner, H. J., Frey, W., Baro, A., & Laschat, S. “A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides.” J. Phys. Org. Chem. 24, 682–692 (2011)
- Shamasundar, K. R., Knizia, G., & Werner, H. J. “A new internally contracted multi-reference configuration interaction method.” J. Chem. Phys. 135 (2011)
- Meier, P., Neff, M., & Rauhut, G. “Accurate vibrational frequencies of borane and its isotopologues.” J. Chem. Theory Comput. 7, 148–152 (2011)
- Rommel, J. B., & Kästner, J. “Adaptive Integration Grids in Instanton Theory Improve the Numerical Accuracy at Low Temperature.” J. Chem. Phys. 134, 184107 (2011)
- Werner, H. J., & Schütz, M. “An efficient local coupled cluster method for accurate thermochemistry of large systems.” J. Chem. Phys. 135, 144116 (2011)
- Adler, T. B., & Werner, H. J. “An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit.” J. Chem. Phys. 135, 144117 (2011)
- Pfeiffer, F., & Rauhut, G. “Anharmonic frequencies of CX₂Y₂(X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.” J. Phys. Chem. A 115, 11050–11056 (2011)
- Rodriguez-Betancourtt, V. M., Quezada-Navarro, V. M., Neff, M., & Rauhut, G. “Anharmonic frequencies of [F, C, N, X] isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations.” Chem. Phys. 387, 1–4 (2011)
- Peterson, K. A., Krause, C., Stoll, H., Hill, J. G., & Werner, H. J. “Application of explicitly correlated coupled-cluster methods to molecules containing post-3 d main group elements.” Mol. Phys. 109, 2607–2623 (2011)
- Theurer, M., El Baz, Y., Koschorreck, K., Urlacher, V. B., Rauhut, G., Baro, A., & Laschat, S. “Chemoenzymatic synthesis of the C3-C11-fragment of borrelidin.” European J. Org. Chem. 4241–4249 (2011)
- Shiozaki, T., Gyroffy, W., Celani, P., & Werner, H. J. “Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients.” J. Chem. Phys. 135 (2011)
- Lique, F., Li, G., Werner, H. J., & Alexander, M. H. “Communication: Non-adiabatic coupling and resonances in the F + H₂ reaction at low energies.” J. Chem. Phys. 134 (2011)
- Heislbetz, S., Pfeiffer, F., & Rauhut, G. “Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds.” J. Chem. Phys. 134, 204108 (2011)
- Neff, M., Hrenar, T., Oschetzki, D., & Rauhut, G. “Convergence of vibrational angular momentum terms within the Watson Hamiltonian.” J. Chem. Phys. 134, 064105 (2011)
- Knizia, G., Li, W., Simon, S., & Werner, H. J. “Determining the numerical stability of quantum chemistry algorithms.” J. Chem. Theory Comput. 7, 2387–2398 (2011)
- Botschwina, P., Oswald, R., & Rauhut, G. “Explicitly correlated coupled cluster calculations for the propargyl cation (H₂C₃H+) and related species.” Phys. Chem. Chem. Phys. 13, 7921–7929 (2011)
- Werner, H. J., Knizia, G., & Manby, F. R. “Explicitly correlated coupled cluster methods with pair-specific geminals.” Mol. Phys. 109, 407–417 (2011)
- Shiozaki, T., & Werner, H. J. “Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections.” J. Chem. Phys. 134 (2011)
- Shiozaki, T., Knizia, G., & Werner, H. J. “Explicitly correlated multireference configuration interaction: MRCI-F12.” J. Chem. Phys. 134 (2011)
- Meisner, J., Rommel, J. B., & Kästner, J. “Kinetic Isotope Effects Calculated with the Instanton Method.” J. Comput. Chem. 32, 3456 (2011)
- Rommel, J. B., Goumans, T. P. M., & Kästner, J. “Locating instantons in many degrees of freedom.” J. Chem. Theory Comput. 7, 690 (2011)
- Knowles, P. J., Manby, F. R., Werner, H.-J., Knizia, G., & Schütz, M. “Molpro: a general-purpose quantum chemistry program package.” Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 242–253 (2011)
- Rommel, J. B., & Kästner, J. “The Fragmentation–Recombination Mechanism of the Enzyme Glutamate Mutase Studied by QM/MM Simulations.” J. Am. Chem. Soc. 133, 10195 (2011)
- Sielk, J., Von Horsten, H. F., Hartke, B., & Rauhut, G. “Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications.” Chem. Phys. 380, 1–8 (2011)
- Kästner, J. “Umbrella Sampling.” WIREs Comput. Mol. Sci. 1, 932 (2011)
2010
- Chabbal, S., Stoll, H., Werner, H. J., & Leininger, T. “Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems.” Mol. Phys. 108, 3373–3382 (2010)
- Werner, H. J., Knizia, G., Adler, T. B., & Marchetti, O. “Benchmark studies for explicitly correlated perturbation- and coupled cluster theories.” Zeitschrift Fur Phys. Chemie 224, 493–511 (2010)
- Shiozaki, T., & Werner, H. J. “Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.” J. Chem. Phys. 133, 141103 (2010)
- Goll, E., Werner, H. J., & Stoll, H. “Coupling of short-range density-functional with long-range post-hartree-fock methods.” Zeitschrift Fur Phys. Chemie 224, 481–491 (2010)
- Huh, J., Neff, M., Rauhut, G., & Berger, R. “Franck-Condon profiles in photodetachment-photoelectron spectra of HS₂− and DS₂− based on vibrational configuration interaction wavefunctions.” Mol. Phys. 108, 409–423 (2010)
- Knowles, P. J., Rauhut, G., & Stoll, H. “Hans-Joachim Werner.” Mol. Phys. 108, 221–222 (2010)
- Goumans, T. P. M., & Kästner, J. “Hydrogen-Atom Tunneling Could Contribute to H₂ Formation in Space.” Angew. Chem. Int. Ed. 49, 7350–7352 (2010)
- Dieterich, J. M., Werner, H. J., Mata, R. A., Metz, S., & Thiel, W. “Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.” J. Chem. Phys. 132, 035101 (2010)
- Thierfelder, C., Rauhut, G., & Schwerdtfeger, P. “Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr.” Phys. Rev. A - At. Mol. Opt. Phys. 81, 032513 (2010)
- Santra, S., Stoll, H., & Rauhut, G. “Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol.” Phys. Chem. Chem. Phys. 12, 6345–6351 (2010)
- Rajagopalan, S., Asthalter, T., Rabe, V., Laschat, S., Rauhut, G., & Roduner, E. “Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations.” In H. Muller (Ed.), J. Phys. Conf. Ser (Vol. 217, p. 012030) (2010)
- Heislbetz, S., & Rauhut, G. “Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations.” J. Chem. Phys. 132, 124102 (2010)
2009
- Rauhut, G., Knizia, G., & Werner, H. J. “Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.” J. Chem. Phys. 130, 054105 (2009)
- Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated coupled cluster wave functions and a dispersion-weighted MP2 method.” J. Phys. Chem. A 113, 11580–11585 (2009)
- Archipov, T., Santra, S., Ene, A. B., Stoll, H., Rauhut, G., & Roduner, E. “Adsorption of benzene to copper in CuHY zeolite.” J. Phys. Chem. C 113, 4107–4116 (2009)
- Santra, S., Archipov, T., Ene, A. B., Komnik, H., Stoll, H., Roduner, E., & Rauhut, G. “Adsorption of dioxygen to copper in CuHY zeolite.” Phys. Chem. Chem. Phys. 11, 8855–8866 (2009)
- Goumans, T. P. M., Catlow, C. R. A., Brown, W. A., Kästner, J., & Sherwood, P. “An embedded cluster study of the formation of water on interstellar dust grains.” Phys. Chem. Chem. Phys. 11, 5431 (2009)
- Kästner, J., Carr, J. M., Keal, T. W., Thiel, W., Wander, A., & Sherwood, P. “DL-FIND: an Open-Source Geometry Optimizer for Atomistic Simulations.” J. Phys. Chem. A 113, 11856–11865 (2009)
- Kästner, J., Loeffler, H. H., Roberts, S. K., Martin-Fernandez, M. L., & Winn, M. D. “Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.” J. Struct. Biol. 167, 117 (2009)
- Neff, M., & Rauhut, G. “Erratum: Toward large scale vibrational configuration interaction calculations (Journal of Chemical Physics (2009) 131 (124129)).” J. Chem. Phys. 131, 229901 (2009)
- Hill, J. G., Peterson, K. A., Knizia, G., & Werner, H. J. “Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.” J. Chem. Phys. 131 (2009)
- Senn, H. M., Kästner, J., Breidung, J., & Thiel, W. “Finite-temperature effects in enzymatic reactions – Insights from QM/MM free-energy simulations.” Can. J. Chem. 87, 1322 (2009)
- Botschwinat, P., Oswald, R., Knizia, G., & Werner, H. J. “High-level ab-initio calculations for astrochemically relevant polyynes (HC₂11H), their isomers (C₂H₂) and their anions (C₂W).” Zeitschrift Fur Phys. Chemie 223, 447–460 (2009)
- Adler, T. B., & Werner, H. J. “Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors.” J. Chem. Phys. 130 (2009)
- Adler, T. B., Werner, H. J., & Manby, F. R. “Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules.” J. Chem. Phys. 130 (2009)
- Rauhut, G., & Hartke, B. “Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra.” J. Chem. Phys. 131, 014108 (2009)
- Knizia, G., Adler, T. B., & Werner, H. J. “Simplified CCSD(T)-F12 methods: Theory and benchmarks.” J. Chem. Phys. 130 (2009)
- WERNER, H.-J., PALMIERI, P., KNOWLES, P. J., BERNING, A., & SCHWEIZER, M. “Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions.” Mol. Phys. 98, 1823–1833 (2009)
- Polly, R., Schimmelpfennig, B., Flörsheimer, M., Kruse, K., Abdelmonem, A., Klenze, R., Rauhut, G., & Fanghänel, T. “Theoretical investigation of the water/corundum (0001) interface.” J. Chem. Phys. 130, 064702 (2009)
- Werner, H.-J., Logunov, I., Schulten, K., Lu, H., & Humphrey, W. “Three Electronic State Model of the Primary Phototransformation of Bacteriorhodopsin.” Biophys. J. 75, 1689–1699 (2009)
- Neff, M., & Rauhut, G. “Toward large scale vibrational configuration interaction calculations.” J. Chem. Phys. 131, 124129 (2009)
- Kästner, J. “Umbrella integration in two or more reaction coordinates.” J. Chem. Phys. 131, 034109 (2009)
2008
- Rauhut, G., & Hrenar, T. “A combined variational and perturbational study on the vibrational spectrum of P₂F₄.” Chem. Phys. 346, 160–166 (2008)
- Marchetti, O., & Werner, H. J. “Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions.” Phys. Chem. Chem. Phys. 10, 3400–3409 (2008)
- Mata, R. A., Werner, H. J., & Schütz, M. “Correlation regions within a localized molecular orbital approach.” J. Chem. Phys. 128 (2008)
- Werner, H. J. “Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 129, 101103 (2008)
- Lique, F., Alexander, M. H., Li, G., Werner, H. J., Nizkorodov, S. A., Harper, W. W., & Nesbitt, D. J. “Evidence for excited spin-orbit state reaction dynamics in F+ H₂: Theory and experiment.” J. Chem. Phys. 128, 084313 (2008)
- Knizia, G., & Werner, H. J. “Explicitly correlated RMP2 for high-spin open-shell reference states.” J. Chem. Phys. 128, 154103 (2008)
- Goll, E., Leininger, T., Manby, F. R., Mitrushchenkov, A., Werner, H. J., & Stoll, H. “Local and density fitting approximations within the short-range/long-range hybrid scheme: Application to large non-bonded complexes.” Phys. Chem. Chem. Phys. 10, 3353–3357 (2008)
- Goll, E., Werner, H. J., & Stoll, H. “Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes.” Chem. Phys. 346, 257–265 (2008)
- Peterson, K. A., Adler, T. B., & Werner, H. J. “Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar.” J. Chem. Phys. 128 (2008)
- Kaminsky, J., Mata, R. A., Werner, H. J., & Jensen, F. “The accuracy of local MP2 methods for conformational energies.” Mol. Phys. 106, 1899–1906 (2008)
- Werner, H. J., Kállay, M., & Gauss, J. “The barrier height of the F+H₂ reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations.” J. Chem. Phys. 128 (2008)
- Dai, D., Alexander, M. H., Wang, X., Che, L., Yang, X., Jiang, B., Sun, Z., Lee, S.-Y., Dong, W., Ren, Z., Zhang, D. H., Xiao, C., Xie, D., Werner, H.-J., & Casavecchia, P. “The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H₂.” Science (80-. ). 322, 573–576 (2008)
- Mata, R. A., Werner, H. J., Thiel, S., & Thiel, W. “Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.” J. Chem. Phys. 128 (2008)
2007
- Adler, T. B., Knizia, G., & Werner, H. J. “A simple and efficient CCSD(T)-F12 approximation.” J. Chem. Phys. 127 (2007)
- Vald́s, Á., Prosmiti, R., Villarreal, P., Delgado-Barrio, G., & Werner, H. J. “Ab initio potential energy surface and spectrum of the B (3Π) state of the HeI2complex.” J. Chem. Phys. 126, 204301 (2007)
- Hrenar, T., Werner, H. J., & Rauhut, G. “Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods.” J. Chem. Phys. 126, 134108 (2007)
- Kästner, J., & Blöchl, P. E. “Ammonia Production at the FeMo Cofactor of Nitrogenase: Results from Density Functional Theory.” J. Am. Chem. Soc. 129, 2998 (2007)
- Lique, F., Wang, X., Li, G., Che, L., Alexander, M. H., Werner, H.-J., Yang, X., Dong, W., Sheng, L., Dai, D., Ren, Z., & Zhang, D. H. “Breakdown of the Born-Oppenheimer Approximation in the F+ o-D₂ -> DF + D Reaction.” Science (80-. ). 317, 1061–1064 (2007)
- Mitrushchenkov, A., & Werner, H. J. “Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals.” Mol. Phys. 105, 1239–1249 (2007)
- Bennett, D. I. G., Butler, L. J., & Werner, H. J. “Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals.” J. Chem. Phys. 127 (2007)
- Rauhut, G. “Configuration selection as a route towards efficient vibrational configuration interaction calculations.” J. Chem. Phys. 127, 184109 (2007)
- Kästner, J., Thiel, S., Senn, H. M., Sherwood, P., & Thiel, W. “Exploiting QM/MM Capabilities in Geometry Optimization: a Microiterative Approach Using Electrostatic Embedding.” J. Chem. Theory Comput. 3, 1064 (2007)
- Werner, H. J., Adler, T. B., & Manby, F. R. “General orbital invariant MP2-F12 theory.” J. Chem. Phys. 126 (2007)
- Harding, M. E., Gauss, J., Pflüger, K., & Werner, H. J. “High-accuracy extrapolated ab initio thermochemistry of vinyl chloride.” J. Phys. Chem. A 111, 13623–13628 (2007)
- Mata, R. A., & Werner, H. J. “Local correlation methods with a natural localized molecular orbital basis.” Mol. Phys. 105, 2753–2761 (2007)
- Li, G., Werner, H. J., Lique, F., & Alexander, M. H. “New ab initio potential energy surfaces for the F+ H₂ reaction.” J. Chem. Phys. 127 (2007)
- Heislbetz, S., Schwerdtfeger, P., & Rauhut, G. “Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: Application to CHFClI and CDFClI.” Mol. Phys. 105, 1385–1394 (2007)
2006
- Gori-Giorgi, P., Leininger, T., Werner, H.-J., Savin, A., Goll, E., & Stoll, H. “A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers.” Chem. Phys. 329, 276–282 (2006)
- Wu, T., Werner, H. J., & Manthe, U. “Accurate potential energy surface and quantum reaction rate calculations for the H+CH₄ → H₂ +CH₃ reaction.” J. Chem. Phys. 124, 164307 (2006)
- Kästner, J., & Thiel, W. “Analysis of the statistical error in umbrella sampling simulations by umbrella integration.” J. Chem. Phys. 124, 234106 (2006)
- Polly, R., Werner, H. J., Dahle, P., & Taylor, P. R. “Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 124 (2006)
- Hill, J. G., Platts, J. A., & Werner, H. J. “Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods.” Phys. Chem. Chem. Phys. 8, 4072–4078 (2006)
- Mata, R. A., & Werner, H. J. “Calculation of smooth potential energy surfaces using local electron correlation methods.” J. Chem. Phys. 125 (2006)
- Schweiger, S., & Rauhut, G. “Double proton transfer reactions with plateau-like transition state regions: Pyrazole-trifluoroacetic acid clusters.” J. Phys. Chem. A 110, 2816–2820 (2006)
- Manby, F. R., Werner, H. J., Adler, T. B., & May, A. J. “Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor.” J. Chem. Phys. 124 (2006)
- Werner, H. J., & Manby, F. R. “Explicitly correlated second-order perturbation theory using density fitting and local approximations.” J. Chem. Phys. 124 (2006)
- Von Horsten, H. F., Rauhut, G., & Hartke, B. “Fingerprints of delocalized transition states in quantum dynamics.” J. Phys. Chem. A 110, 13014–13021 (2006)
- Claeyssens, F., Harvey, J. N., Manby, F. R., Mata, R. A., Mulholland, A. J., Ranaghan, K. E., Schütz, M., Thiel, S., Thiel, W., & Werner, H. J. “High-accuracy computation of reaction barriers in enzymes.” Angew. Chemie - Int. Ed. 45, 6856–6859 (2006)
- Hrenar, T., Rauhut, G., & Werner, H. J. “Impact of local and density fitting approximations on harmonic vibrational frequencies.” J. Phys. Chem. A 110, 2060–2064 (2006)
- Kästner, J., Senn, H. M., Thiel, S., Otte, N., & Thiel, W. “QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction.” J. Chem. Theory Comput. 2, 452 (2006)
- Bradforth, S. E., Stark, K., Arnold, D. W., Manolopoulos, D. E., Neumark, D. M., & Werner, H.-J. “The Transition State of the F + H₂ Reaction.” Science (80-. ). 262, 1852–1855 (2006)
- Rauhut, G., Barone, V., & Schwerdtfeger, P. “Vibrational analyses for CHFCIBr and CDFCIBr based on high level ab initio calculations.” J. Chem. Phys. 125, 054308 (2006)
2005
- Goll, E., Werner, H. J., & Stoll, H. “A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers.” Phys. Chem. Chem. Phys. 7, 3917–3923 (2005)
- Rode, M. F., & Werner, H. J. “Ab initio study of the O₂ binding in dicopper complexes.” Theor. Chem. Acc. 114, 309–317 (2005)
- Kästner, J., Hemmen, S., & Blöchl, P. E. “Activation and Protonation of Dinitrogen at the FeMo-Cofactor of Nitrogenase.” J. Chem. Phys. 123, 074306 (2005)
- Kästner, J., & Thiel, W. “Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: ``Umbrella Integration’’.” J. Chem. Phys. 123, 144104 (2005)
- Riedel, S., Pyykkö, P., Mata, R. A., & Werner, H. J. “Comparative calculations for the A-frame molecules [S(MPH₃) 2] (M = Cu, Ag, Au) at levels up to CCSD(T).” Chem. Phys. Lett. 405, 148–152 (2005)
- Schweiger, S., Hartke, B., & Rauhut, G. “Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: A comparative ab initio study.” Phys. Chem. Chem. Phys. 7, 493–500 (2005)
- Bobbenkamp, R., Paladini, A., Russo, A., Loesch, H. J., Meńndez, M., Verdasco, E., Aoiz, F. J., & Werner, H. J. “Effect of rotational energy on the reaction Li+HF(v=0,j) →LiF+H: An experimental and computational study.” J. Chem. Phys. 122, 244304 (2005)
- Figgen, D., Rauhut, G., Dolg, M., & Stoll, H. “Energy-consistent pseudopotentials for group 11 and 12 atoms: Adjustment to multi-configuration Dirac-Hartree-Fock data.” Chem. Phys. 311, 227–244 (2005)
- Kästner, J., & Blöchl, P. E. “Model for Acetylene Reduction by Nitrogenase Derived from Density Functional Theory.” Inorg. Chem. 44, 4568 (2005)
- Pflüger, K., Paulus, M., Jagiella, S., Burkert, T., & Rauhut, G. “Multi-level vibrational SCF calculations and FTIR measurements on furazan.” Theor. Chem. Acc. 114, 327–332 (2005)
- Kaufmann, K., Jungen, M., & Werner, H. J. “Quartet states of triatomic hydrogen.” J. Phys. Chem. 87, 3806–3807 (2005)
- Saez Rabanos, V., Stark, K., Banares, L., Werner, H.-J., Aoiz, F. J., & Herrero, V. J. “Quasi-Classical Trajectory Study of the F + D₂ .fwdarw. DF + D Reaction on a New ab Initio Potential Energy Surface. Comparison with Molecular Beam Experimental Results.” J. Phys. Chem. 98, 10665–10670 (2005)
- Senekowitsch, J., O, Knowles, P., & Werner, H. J. “The 3Πg ← 3Σu+ transition in nitrogen (N₂2+).” J. Phys. Chem. 95, 2125–2127 (2005)
- Hrenar, T., Werner, H. J., & Rauhut, G. “Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.” Phys. Chem. Chem. Phys. 7, 3123–3125 (2005)
- Kästner, J., & Blöchl, P. E. “Towards an Understanding of the Workings of Nitrogenase from DFT Calculations.” ChemPhysChem 6, 1724 (2005)
2004
- Gillery, C., Rosmus, P., Werner, H. J., Stoll, H., & Maier, J. P. “A theoretical study of the electronically excited states in linear and cyclic C₆+.” Mol. Phys. 102, 2227–2236 (2004)
- Capecchi, G., & Werner, H. J. “Ab initio calculations of coupled potential energy surfaces for the Cl(2P3/2,2P1/2) + H₂reaction.” Phys. Chem. Chem. Phys. 6, 4975–4983 (2004)
- Schweiger, S., Hartke, B., & Rauhut, G. “Analysis and dynamics of unusual double proton transfer reactions based on the reaction path Hamiltonian.” Phys. Chem. Chem. Phys. 6, 3341–3349 (2004)
- Schütz, M., Werner, H. J., Lindh, R., & Manby, F. R. “Analytical energy gradients for local second-order Moøller-Plesset perturbation theory using density fitting approximations.” J. Chem. Phys. 121, 737–750 (2004)
- Alexander, M. H., Capecchi, G., & Werner, H. J. “Details and consequences of the nonadiabatic coupling in the Cl( 2P) + H₂ reaction.” Faraday Discuss. 127, 59–72 (2004)
- Deskevich, M. P., Nesbitt, D. J., & Werner, H. J. “Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H₂O→HF+OH reaction paths.” J. Chem. Phys. 120, 7281–7289 (2004)
- Rauhut, G. “Efficient calculation of potential energy surfaces for the generation of vibrational wave functions.” J. Chem. Phys. 121, 9313–9322 (2004)
- Polly, R., Werner, H. J., Manby, F. R., & Knowles, P. J. “Fast Hartree-Fock theory using local density fitting approximations.” Mol. Phys. 102, 2311–2321 (2004)
- Wu, T., Werner, H. J., & Manthe, U. “First-principles theory for the H + CH₄ → H₂ + CH₃ reaction.” Science (80-. ). 306, 2227–2229 (2004)
- Blöchl, P. E., Kästner, J., & Först, C. J. “Handbook of Materials Modeling.” In R. Catlow, H. Shercliff, & S. Yip (Eds.). Kluwer Academic Publishers (2004)
- Alexander, M. H., Dagdigian, P. J., & Werner, H.-J. “Potential-energy surface control of the NH product state distribution in the decomposition reaction HN₃ (X1 A′)→ NH(a1Δ)+ N+ (X1 Σ+g).” Faraday Discuss. Chem. Soc. 91, 319–335 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H. J. “Rotational and alignment effects in a multisurface wavepacket calculation for the Cl + H₂ reaction.” Phys. Chem. Chem. Phys. 6, 5000–5006 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H.-J. “Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction.” Int. J. Quantum Chem. 99, 577–584 (2004)
- Celani, P., Stoll, H., Werner, H. J., & Knowles, P. J. “The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer.” Mol. Phys. 102, 2369–2379 (2004)
- Balucani, N., Skouteris, D., Capozza, G., Segoloni, E., Casavecchia, P., Alexander, M. H., Capecchi, G., & Werner, H. J. “The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H₂: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces.” Phys. Chem. Chem. Phys. 6, 5007–5017 (2004)
- Korona, T., Pflüger, K., & Werner, H. J. “The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities.” Phys. Chem. Chem. Phys. 6, 2059–2065 (2004)
- Marthe, U., Capecchi, G., & Werner, H. J. “The effect of spin-orbit coupling on the thermal rate constant of the H₂+ Cl → H + HCl reaction.” Phys. Chem. Chem. Phys. 6, 5026–5030 (2004)
- Kluner, T., & Rauhut, G. “Theoretical chemistry 2003.” Nachr. Chem. 52, 313–316 (2004)
- Werner, H.-J., Schinke, R., Dobbyn, A. J., Yamashita, K., Mordaunt, D. H., Fluethmann, H., Keller, H.-M., & Stumpf, M. “Unimolecular dissociations of HCO, HNO and HO₂: from regular to irregular dynamics.” Faraday Discuss. 102, 193 (2004)
- Skouteris, D., Laganà, A., Capecchi, G., & Werner, H. J. “Wave packet calculations for the Cl + H₂reaction.” Int. J. Quantum Chem. 96, 562–567 (2004)
2003
- Ko, C., Levine, B., Toniolo, A., Manohar, L., Olsen, S., Werner, H. J., & Martínez, T. J. “Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore.” J. Am. Chem. Soc. 125, 12710–12711 (2003)
- Werner, H., Kalcher, J., & Reinsch, E. “Accurate abinitio calculations of radiative transition probabilities between the A 3 Σ + u , B 3 Π g , W 3 Δ u , B ′ 3 Σ − u , and C 3 Π u states of N+.” J. Chem. Phys. 81, 2420–2431 (2003)
- Celani, P., & Werner, H. J. “Analytical energy gradients for internally contracted second-order multireference perturbation theory.” J. Chem. Phys. 119, 5044–5057 (2003)
- Rauhut, G., & Werner, H.-J. “Analytical energy gradients for local coupled-cluster methodsElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b105126c/.” Phys. Chem. Chem. Phys. 3, 4853–4862 (2003)
- Nilsson Lill, S. O., Rauhut, G., & Anders, E. “Chemical reactivity controlled by negative hyperconjugation: A theoretical study.” Chem. - A Eur. J. 9, 3143–3153 (2003)
- Skouteris, D., Cartechini, L., Balucani, N., Casavecchia, P., Werner, H.-J., Capozza, G., Capecchi, G., Alexander, M. H., & Segoloni, E. “Differential Cross Sections from Quantum Calculations on Coupled Ab Initio Potential Energy Surfaces and Scattering Experiments for Cl(P2)+H₂ Reactions.” Phys. Rev. Lett. 91 (2003)
- Hübner, G., Rauhut, G., Stoll, H., & Roduner, E. “Ethyne Adsorbed on CuNaY Zeolite: FTIR Spectra and Quantum Chemical Calculations.” J. Phys. Chem. B 107, 8568–8573 (2003)
- Pollet, R., Colonna, F., Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory.” Int. J. Quantum Chem. 91, 84–93 (2003)
- Werner, H. J., Manby, F. R., & Knowles, P. J. “Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations.” J. Chem. Phys. 118, 8149–8160 (2003)
- Himmel, H. J., Konrad, S., Friedrichsen, W., & Rauhut, G. “First identification of an aliphatic cis-α,β-dinitroso compound: A combined experimental and quantum chemical study.” J. Phys. Chem. A 107, 6731–6737 (2003)
- Korona, T., & Werner, H. J. “Local treatment of electron excitations in the EOM-CCSD method.” J. Chem. Phys. 118, 3006–3019 (2003)
- Rauhut, G. “Modulation of reaction barriers by generating reactive intermediates: Double proton transfer reactions.” Phys. Chem. Chem. Phys. 5, 791–800 (2003)
- Schimpl, J., Petrilli, H. M., & Blöchl, P. E. “Nitrogen Binding to the FeMo-Cofactor of Nitrogenase.” J. Am. Chem. Soc. 125, 15772 (2003)
- Schweiger, S., & Rauhut, G. “Plateau Reactions: Double Proton-Transfer Processes with Structureless Transition States.” J. Phys. Chem. A 107, 9668–9678 (2003)
- Rauhut, G., & Werner, H. J. “The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods.” Phys. Chem. Chem. Phys. 5, 2001–2008 (2003)
- Diehr, M., Chambaud, G., & Werner, H. J. “Theoretical study of the dissociation and isomerization of NCS.” Zeitschrift Fur Phys. Chemie 217, 255–264 (2003)
2002
- Magnko, L., Schweizer, M., Rauhut, G., Schütz, M., Stoll, H., & Werner, H. J. “A comparison of metallophilic attraction in (X-M-PH₃)₂(M = Cu, Ag, Au; X = H, Cl).” Phys. Chem. Chem. Phys. 4, 1006–1013 (2002)
- Stark, K., Castillo, J. F., Martínez-Haya, B., Bañares, L., Werner, H.-J., Aoiz, F. J., & Manolopoulos, D. E. “Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction.” J. Phys. Chem. A 101, 6403–6414 (2002)
- Skouteris, D., Hartke, B., & Werner, H.-J. “Calculation of the Raman Spectrum of Photodissociating H₂ S around 195 nm †.” J. Phys. Chem. A 105, 2458–2467 (2002)
- Winter, R. F., & Rauhut, G. “Computational studies on 3-aza-Cope rearrangements: Protonation-induced switch of mechanism in the reaction of vinylpropargylamine.” Chem. - A Eur. J. 8, 641–649 (2002)
- Werner, H.-J., Kalvoda, S., Stoll, H., Dolg, M., & Paulus, B. “Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)₂₂ (n = 5–12) and B₄H₄.” Phys. Chem. Chem. Phys. 3, 514–522 (2002)
- Hübner, G., Rauhut, G., Stoll, H., & Roduner, E. “FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY.” Phys. Chem. Chem. Phys. 4, 3112–3121 (2002)
- Schütz, M., Rauhut, G., & Werner, H.-J. “Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H₂ O) n , n = 2−4.” J. Phys. Chem. A 102, 5997–6003 (2002)
- Alexander, M. H., Capecchi, G., & Werner, H. J. “Theoretical study of the validity of the Born-Oppenheimer approximation in the CL + H₂→ HCL + H reaction.” Science (80-. ). 296, 715–718 (2002)
- Figgen, D., Metz, B., Stoll, H., & Rauhut, G. “Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials.” J. Phys. Chem. A 106, 6810–6816 (2002)
- Keller, H.-M., Bauer, C., Werner, H.-J., Stumpf, M., Schröder, T., Stöck, C., Temps, F., Schinke, R., & Rosmus, P. “Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data.” J. Chem. Phys. 106, 5359–5378 (2002)
- Gastilovich, E. A., Serov, S. A., Korol, Klimenko, V. G., & Rauhut, G. “Vibronic-spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin.” Opt. Spectrosc. 92, 524–531 (2002)
2001
- Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Skouteris, D., & Werner, H. J. “A quantum mechanical and quasi-classical trajectory study of the Cl+H₂ reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation.” J. Chem. Phys. 115, 2074–2081 (2001)
- Rauhut, G., & Werner, H. J. “Analytical energy gradients for local coupled-cluster methods.” Phys. Chem. Chem. Phys. 3, 4853–4862 (2001)
- Gastilovich, E. A., Klimenko, V. G., Korol, & Rauhut, G. “Excited electronic states and effect of vibronic-spin-orbit coupling on the radiative deactivation of the lowest triplet states of dioxins.” Chem. Phys. 270, 41–54 (2001)
- Skouteris, D., Werner, H.-J., Aoiz, F. J., Bañares, L., Castillo, J. F., Menéndez, M., Balucani, N., Cartechini, L., & Casavecchia, P. “Experimental and theoretical differential cross sections for the reactions Cl+H₂/D₂.” J. Chem. Phys. 114, 10662–10672 (2001)
- Rauhut, G. “Recent advances in computing heteroatom-rich five- and six-membered ring systems.” In Katritzky AR (Ed.), Adv. Heterocycl. Chem (Vol. 81, pp. 1–105) (2001)
- Rauhut, G. “Theoretical prediction of a base-catalyzed bicyclic Boulton-Katritzky rearrangement.” J. Org. Chem. 66, 5444–5448 (2001)
- Stevens, J., Schweizer, M., & Rauhut, G. “Toward an understanding of the furoxan-dinitrosoethylene equilibrium.” J. Am. Chem. Soc. 123, 7326–7333 (2001)
2000
- Alexander, M. H., Manolopoulos, D. E., & Werner, H.-J. “An investigation of the F+H₂ reaction based on a full ab initio description of the open-shell character of the F(2P) atom.” J. Chem. Phys. 113, 11084–11100 (2000)
- Nicklass, A., Peterson, K. A., Berning, A., Werner, H.-J., & Knowles, P. J. “Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br.” J. Chem. Phys. 112, 5624–5632 (2000)
- Balucani, N., Cartechini, L., Casavecchia, P., Volpi, G. G., Aoiz, F. J., Bañares, L., Menéndez, M., Bian, W., & Werner, H. J. “Dynamics of the Cl+D₂ reaction: A comparison of crossed molecular beam experiments with quasi-classical trajectory calculations on a new ab initio potential energy surface.” Chem. Phys. Lett. 328, 500–508 (2000)
- Knowles, P. J., Hampel, C., & Werner, H.-J. “Erratum: ‘Coupled cluster theory for high spin, open shell reference wave functions’ [ J. Chem. Phys. 99 , 5219 (1993)].” J. Chem. Phys. 112, 3106–3107 (2000)
- Crespo, O., Laguna, A., Fernandez, E. J., Lopez-de Luzuriaga, J. M., Jones, P. G., Teichert, M., Monge, M., Pyykko, P., Runeberg, N., Schutz, M., & Werner, H. J. “Experimental and theoretical studies of the d8 - d10 Interaction between Pd(II) and Au(I): Bis(chloro[(phenylthiomethyl)diphenylphosphine]gold(I)) - Dichloropalladimn(II) and related systems.” Inorg. Chem. 39, 4786–4792 (2000)
- Bian, W., Liu, C., & Werner, H. J. “Fully ab initio potential energy surface for ClH₂ reactive system.” Sci. China, Ser. B Chem. 43, 396–404 (2000)
- Bian, W., & Werner, H. J. “Global ab initio potential energy surfaces for the CIH₂ reactive system.” J. Chem. Phys. 112, 220–229 (2000)
- Schütz, M., & Werner, H. J. “Local perturbative triples correction (T) with linear cost scaling.” Chem. Phys. Lett. 318, 370–378 (2000)
- Hetzer, G., Schütz, M., Stoll, H., & Werner, H.-J. “Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory.” J. Chem. Phys. 113, 9443–9455 (2000)
- Celani, P., & Werner, H. J. “Multireference perturbation theory for large restricted and selected active space reference wave functions.” J. Chem. Phys. 112, 5546–5557 (2000)
- Gauss, J., & Werner, H. J. “NMR chemical shift calculations within local correlation methods: The GIAO-LMP2 approach.” Phys. Chem. Chem. Phys. 2, 2083–2090 (2000)
- Werner, H. J. “Perspective on ‘theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions.’” Theor. Chem. Acc. 103, 322–325 (2000)
- Alexander, M. H., Yang, X., Dagdigian, P. J., Berning, A., & Werner, H.-J. “Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state.” J. Chem. Phys. 112, 781–791 (2000)
- Rauhut, G., & Eckert, F. “Quantum chemical studies on heterocyclic rearrangements in benzofuroxans: Reaction paths, vibrational spectra, and rate constants.” In E. Krause (Ed.), HIGH Perform. Comput. Sci. Eng. `99 (pp. 183–193). High Performance Comp Ctr Stuttgart (2000)
1999
- Rauhut, G., & Eckert, F. “A computational study on the mechanism and kinetics of the pyrolysis of 2-nitrophenyl azide.” J. Phys. Chem. A 103, 9086–9092 (1999)
- Eckert, F., Rauhut, G., Katritzky, A. R., & Steel, P. J. “A theoretical and experimental study of the molecular rearrangement of 5-methyl-4-nitrobenzofuroxan.” J. Am. Chem. Soc. 121, 6700–6711 (1999)
- Rauhut, G., El Azhary, A., Eckert, F., Schumann, U., & Werner, H.-J. “Impact of local approximations on MP2 vibrational frequencies.” Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 55, 647–658 (1999)
- Schutz, M., Lindh, R., & Werner, H. J. “Integral-direct electron correlation methods.” Mol. Phys. 96, 719–733 (1999)
- Eckert, F., & Werner, H. J. “Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions.” Chem. Phys. Lett. 302, 208–214 (1999)
- Hetzer, G., Werner, H.-J., & Schütz, M. “Low-order scaling local electron correlation methods. I. Linear scaling local MP2.” J. Chem. Phys. 111, 5691–5705 (1999)
- Simah, D., Hartke, B., & Werner, H. J. “Photodissociation dynamics of H₂S on new coupled ab initio potential energy surfaces.” J. Chem. Phys. 111, 4523–4534 (1999)
- Rauhut, G., & Eckert, F. “Quantum chemical studies on the reactivity of electron-rich heterocycles: Benzofuroxans.” Sci. Prog. 82, 209–231 (1999)
- Manthe, U., Bian, W., & Werner, H. J. “Quantum-mechanical calculation of the thermal rate constant for the H₂+Cl → H+HCl reaction.” Chem. Phys. Lett. 313, 647–654 (1999)
- Hochlaf, M., Chambaud, G., Rosmus, P., Andersen, T., & Werner, H. J. “Quartet and sextet states of CS-.” J. Chem. Phys. 110, 11835–11840 (1999)
- Runeberg, N., Schütz, M., & Werner, H. J. “The aurophilic attraction as interpreted by local correlation methods.” J. Chem. Phys. 110, 7210–7215 (1999)
- Skouteris, D., Manolopoulos, D. E., Bian, W., Werner, H. J., Lai, L. H., & Liu, K. “Van der Waals interactions in the Cl + HD reaction.” Science (80-. ). 286, 1713–1716 (1999)
1998
- Eckert, F., & Rauhut, G. “A computational study on the reaction mechanism of the Boulton-Katritzky rearrangement.” J. Am. Chem. Soc. 120, 13478–13484 (1998)
- Bagatur, Safonov, A. A., Stoll, H., & Werner, H. J. “Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2.” J. Chem. Phys. 109, 3096–3107 (1998)
- El Azhary, A., Rauhut, G., Pulay, P., & Werner, H. J. “Analytical energy gradients for local second-order Møller-Plesset perturbation theory.” J. Chem. Phys. 108, 5185–5193 (1998)
- Hartke, B., Schütz, M., & Werner, H. J. “Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2.” Chem. Phys. 239, 561–572 (1998)
- Rauhut, G., Pulay, P., & Werner, H. J. “Integral transformation with low-order scaling for large local second-order Møller-Plesset calculations.” J. Comput. Chem. 19, 1241–1254 (1998)
- Schütz, M., Rauhut, G., & Werner, H.-J. “Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H₂O)ₙ , n = 2−4.” J. Phys. Chem. A 102, 5997–6003 (1998)
- Hetzer, G., Pulay, P., & Werner, H. J. “Multipole approximation of distant pair energies in local MP2 calculations.” Chem. Phys. Lett. 290, 143–149 (1998)
- Castillo, J. F., Hartke, B., Werner, H. J., Aoiz, F. J., Bañares, L., & Martínez-Haya, B. “Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H₂→HF+H reaction on two ab initio potential energy surfaces.” J. Chem. Phys. 109, 7224–7237 (1998)
- Eckert, F., & Werner, H. J. “Reaction path following by quadratic steepest descent.” Theor. Chem. Acc. 100, 21–30 (1998)
- Alexander, M. H., Werner, H. J., & Manolopoulos, D. E. “Spin-orbit effects in the reaction of F(2P) with H₂.” J. Chem. Phys. 109, 5710–5713 (1998)
1997
- Eckert, F., Pulay, P., & Werner, H. J. “Ab initio geometry optimization for large molecules.” J. Comput. Chem. 18, 1473–1483 (1997)
- Loettgers, A., Untch, A., Keller, H.-M., Schinke, R., Werner, H.-J., Bauer, C., & Rosmus, P. “Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the X̃ 2 A′ − Ã 2 A ″ Renner–Teller coupling.” J. Chem. Phys. 106, 3186–3204 (1997)
- Schmelz, T., Rosmus, P., Berning, A., & Werner, H. J. “Bound rovibronic levels of the HeN+2 (A2Π) complex.” Spectrochim. Acta - Part A Mol. Biomol. Spectrosc. 53, 1133–1138 (1997)
- Leininger, T., Stoll, H., Werner, H. J., & Savin, A. “Combining long-range configuration interaction with short-range density functional.” Chem. Phys. Lett. 275, 151–160 (1997)
- Rauhut, G., Jarzfcki, A. A., & Pulay, P. “Density functional based vibrational study of conformational isomers: molecular rearrangement of benzofuroxan.” J. Comput. Chem. 18, 489–500 (1997)
- Leininger, T., Berning, A., Nicklass, A., Stoll, H., Werner, H. J., & Flad, H. J. “Spin-orbit interaction in heavy group 13 atoms and TlAr.” Chem. Phys. 217, 19–27 (1997)
- Hartke, B., & Werner, H. J. “Time-dependent quantum simulations of FH₂₂ photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species.” Chem. Phys. Lett. 280, 430–438 (1997)
1996
- Yang, M., Alexander, M. H., Werner, H. J., & Bemish, R. J. “Ab initio and scaled potential energy surfaces for Ar-C₂H₂: Comparison with scattering and spectroscopic experiments.” J. Chem. Phys. 105, 10462–10471 (1996)
- Stark, K., & Werner, H. J. “An accurate multireference configuration interaction calculation of the potential energy surface for the F+H₂→HF+H reaction.” J. Chem. Phys. 104, 6515–6530 (1996)
- Rauhut, G. “Combined ab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide.” J. Comput. Chem. 17, 1848–1856 (1996)
- Rauhut, G., Puyear, S., Wolinski, K., & Pulay, P. “Comparison of nmr shieldings calculated from hartree-fock and density functional wave functions using gauge-including atomic orbitals.” J. Phys. Chem. 100, 6310–6316 (1996)
- Rauhut, G., & Pulay, P. “Considerations regarding the local treatment of Laplace transform MPPT.” Chem. Phys. Lett. 248, 223–227 (1996)
- Baer, M., Faubel, M., Martinez‐Haya, B., Rusin, L. Y., Tappe, U., Toennies, J. P., Stark, K., & Werner, H. ‐J. “Integral and differential state‐to‐state cross‐sections for the reactions F+D₂(vᵢ=0, jᵢ)→DF(v_f,j_f)+D: A comparison between three‐dimensional quantum mechanical and experimental results.” J. Chem. Phys. 104, 2743–2745 (1996)
- Hampel, C., & Werner, H. J. “Local treatment of electron correlation in coupled cluster theory.” J. Chem. Phys. 104, 6286–6297 (1996)
- Castillo, J. F., Manolopoulos, D. E., Stark, K., & Werner, H. J. “Quantum mechanical angular distributions for the F+H₂reaction.” J. Chem. Phys. 104, 6531–6546 (1996)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Stark, K., & Werner, H. J. “Reaction cross sections and rate constants for the F+H₂(D₂)→HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface.” Chem. Phys. Lett. 254, 341–348 (1996)
- Alagia, M., Balucani, N., Casavecchia, P., Stranger, D., Volpi, G. G., Clary, D. C., Kliesch, A., & Werner, H.-J. “The dynamics of the reaction OH + D₂ → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces.” Chem. Phys. 207, 389–409 (1996)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., Tanarro, I., & Werner, H. J. “The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface.” Chem. Phys. Lett. 262, 175–182 (1996)
- Peterson, K. A., & Werner, H. J. “The photodissociation of ClO₂: Potential energy surfaces of OClO→Cl+O₂.” J. Chem. Phys. 105, 9823–9832 (1996)
- Keller, H. M., Floethmann, H., Dobbyn, A. J., Schinke, R., Werner, H. J., Bauer, C., & Rosmus, P. “The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data.” J. Chem. Phys. 105, 4983–5004 (1996)
- Werner, H. J. “Third-order multireference perturbation theory The CASPT3 method.” Mol. Phys. 89, 645–661 (1996)
- Green, S., Keller, H. M., Schinke, R., & Werner, H. J. “Vibration-rotation excitation of CO by hot hydrogen atoms: Comparison of two potential energy surfaces.” J. Chem. Phys. 105, 5416–5422 (1996)
1995
- Clark, T., Rauhut, G., & Breindl, A. “A Combined Semiempirical MO/Neural Net Technique for Estimating 13C Chemical Shifts.” Mol. Model. Annu. 1, 22–35 (1995)
- Grampp, G., & Rauhut, G. “Experimental and theoretical estimations of the solvent independence of the electronic coupling matrix element for an organic homogeneous electron self-exchange reaction.” J. Phys. Chem. 99, 1815–1817 (1995)
- Rauhut, G., & Pulay, P. “Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins.” J. Am. Chem. Soc. 117, 4167–4172 (1995)
- Rauhut, G., Boughton, J. W., & Pulay, P. “Modeling localized electron pair correlation energies.” J. Chem. Phys. 103, 5662–5673 (1995)
- Kozlowski, P. M., Rauhut, G., & Pulay, P. “Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results.” J. Chem. Phys. 103, 5650–5661 (1995)
- Esposti, A. D., Berning, A., & Werner, H. “Quantum scattering studies of the Λ doublet resolved rotational energy transfer of OH( X 2 Π) in collisions with He and Ar.” J. Chem. Phys. 103, 2067–2082 (1995)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. ‐J. “The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments.” J. Chem. Phys. 102, 9248–9262 (1995)
- Yang, M., Alexander, M. H., Werner, H. J., Hohmann, J., Neitsch, L., Stuhl, F., & Dagdigian, P. J. “The rotational relaxation of NH(c 1Π) in collisions with Ar: A combined theoretical and experimental investigation.” J. Chem. Phys. 102, 4069–4083 (1995)
- Werner, H. J., Bauer, C., Rosmus, P., Keller, H. M., Stumpf, M., & Schinke, R. “The unimolecular dissociation of HCO: I. Oscillations of pure CO stretching resonance widths.” J. Chem. Phys. 102, 3593–3611 (1995)
- Rauhut, G., & Pulay, P. “Transferable scaling factors for density functional derived vibrational force fields.” J. Phys. Chem. 99, 3093–3100 (1995)
1994
- Woywod, C., Domcke, W., Sobolewski, A. L., & Werner, H. J. “Characterization of the S1-S2conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods.” J. Chem. Phys. 100, 1400–1413 (1994)
- Aoiz, F. J., Bañares, L., Herrero, V. J., Sáez Rábanos, V., Stark, K., & Werner, H. J. “Classical dynamics for the F + H₂ → HF + H reaction on a new ab initio potential energy surface. A direct comparison with experiment.” Chem. Phys. Lett. 223, 215–226 (1994)
- Baer, M., Loesch, H. J., Werner, H. J., & Last, I. “Integral and differential cross sections for the Li+HF→LiF+H process. A comparison between jzquantum mechanical and experimental results.” Chem. Phys. Lett. 219, 372–378 (1994)
- Rauhut, G., & Clark, T. “Molecular orbital studies of electron-transfer reactions.” J. Chem. Soc. Faraday Trans. 90, 1783–1788 (1994)
- Berning, A., & Werner, H. J. “Quantum scattering studies of electronically inelastic collisions of N++(X 2Σg+, A 2Πu) with He.” J. Chem. Phys. 100, 1953–1967 (1994)
- Miller, S. M., Clary, D. C., Kliesch, A., & Werner, H. J. “Rotationally inelastic and bound state dynamics of h2-oh(X2it).” Mol. Phys. 83, 405–428 (1994)
- Beck, B., Rauhut, G., & Clark, T. “The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials.” J. Comput. Chem. 15, 1064–1073 (1994)
- AndreaLoettgers, AgatheUntch, MichaelStumpf, ReinhardSchinke, Hans-JoachimWerner, CorneliaBauer, & PavelRosmus. “The Renner-Teller-induced predissociation of HCO(Ã 2A′): Wavepacket calculations using new ab initio potential energy surfaces.” Chem. Phys. Lett. 230, 290–298 (1994)
1993
- Dagdigian, P. J., Patel-Misra, D., Berning, A., Werner, H. J., & Alexander, M. H. “A joint experimental and theoretical study of a2Π→X2Σ+electronic energy transfer in the CN molecule induced by collisions with helium.” J. Chem. Phys. 98, 8580–8592 (1993)
- Peterson, K. A., & Werner, H. “A multireference configuration interaction study of the low‐lying electronic states of ClO+₂ and the X1 A 1 state of ClO₂₂.” J. Chem. Phys. 99, 302–307 (1993)
- Rauhut, G., Clark, T., & Steinke, T. “A Numerical Self-Consistent Reaction Field (SCRF) Model for Ground and Excited States in NDDO-Based Methods.” J. Am. Chem. Soc. 115, 9174–9181 (1993)
- Knowles, P. J., Hampel, C., & Werner, H. J. “Coupled cluster theory for high spin, open shell reference wave functions.” J. Chem. Phys. 99, 5219–5227 (1993)
- Rauhut, G., & Clark, T. “Electron-Transfer Reactions: AM1 and ab Initio Studies on Self-Exchange in p-Diaminobenzene Systems.” J. Am. Chem. Soc. 115, 9127–9135 (1993)
- Rauhut, G., & Clark, T. “High quality molecular electrostatic potentials from AM1 calculations.” Journal of Molecular Graphics 11, 64 (1993)
- Rauhut, G., & Clark, T. “Multicenter point charge model for high‐quality molecular electrostatic potentials from AM1 calculations.” J. Comput. Chem. 14, 503–509 (1993)
- Spielfiedel, A., Feautrier, N., Chabaud, G., Feautrier, N., & Werner, H. J. “The first dipole-allowed electronic transition 11Σ+u-X1Σ+gof CO₂.” Chem. Phys. Lett. 216, 162–166 (1993)
- Brommer, M., Weis, B., Follmeg, B., Rosmus, P., Carter, S., Handy, N. C., Werner, H., & Knowles, P. J. “Theoretical spin–rovibronic 2 A 1 (Π u )– 2 B 1 spectrum of the H₂O+ , HDO + , and D₂O + cations.” J. Chem. Phys. 98, 5222–5234 (1993)
1992
- Hampel, C., Peterson, K. A., & Werner, H. J. “A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods.” Chem. Phys. Lett. 190, 1–12 (1992)
- Spielfiedel, A., Feautrier, N., Cossart‐Magos, C., Chambaud, G., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “Bent valence excited states of CO₂.” J. Chem. Phys. 97, 8382–8388 (1992)
- Knowles, P. J., & Werner, H. J. “Internally contracted multiconfiguration-reference configuration interaction calculations for excited states.” Theor. Chim. Acta 84, 95–103 (1992)
- Peterson, K. A., & Werner, H. J. “Multireference configuration interaction calculations of the low-lying electronic states of ClO₂.” J. Chem. Phys. 96, 8948–8961 (1992)
- Sölter, D., Werner, H. J., Von Dirke, M., Untch, A., Vegiri, A., & Schinke, R. “The photodissociation of CINO through excitation in the T1 state: An ab initio study.” J. Chem. Phys. 97, 3357–3374 (1992)
1991
- Knowles, P. J., Stark, K., & Werner, H. J. “A full-CI study of the energetics of the reaction F + H₂ → HF+H.” Chem. Phys. Lett. 185, 555–561 (1991)
- Senekowitsch, J., Oneil, S. V., Werner, H. J., & Knowles, P. J. “Ab initio characterization of NF₂+.” J. Phys. D. Appl. Phys. 24, 1529–1538 (1991)
- Glenewinkel‐Meyer, Th., Müller, B., Ottinger, Ch., Rosmus, P., Knowles, P. J., & Werner, H. ‐J. “Abinitio calculations on the four lowest electronic states of AlF+ and AlCl+.” J. Chem. Phys. 95, 5133–5141 (1991)
- Werner, H. J., & Knowles, P. J. “Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N₂.” J. Chem. Phys. 94, 1264–1270 (1991)
- Busch, T., Esposti, A. D., & Werner, H. J. “Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals.” J. Chem. Phys. 94, 6708–6715 (1991)
- Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculations on vibrational predissociation of Ar-OH (A2Σ+).” J. Chem. Phys. 95, 8149–8165 (1991)
- Mänz, U., Reinsch, E. A., Rosmus, P., Werner, H. J., & Neil, S. O. “Dissociation of NH₃ to NH + H₂.” J. Chem. Soc. Faraday Trans. 87, 1809–1814 (1991)
- Schmelz, T., Chambaud, G., Rosmus, P., Köppel, H., Cederbaum, L., & Werner, H.-J. “Electronic states of the O3+ radical cation.” Chem. Phys. Lett. 183, 209–216 (1991)
- Polanyi, J. C., Neumark, D. M., Schatz, G., Truhlar, D. G., Valentini, J. J., Taylor, H., Balint-Kurti, G. G., Manolopoulos, D. E., Child, M. S., Manz, J., Kubach, C., Bowman, J. M., Laganà, A., Aguilar, A., Gimenez, X., Lucas, J. M., Dixon, R. N., … Burnett, K. “General discussion.” Faraday Discuss. Chem. Soc. 91, 111–172 (1991)
- Spielfiedel, A., Feautrier, N., Chambaud, G., Rosmus, P., & Werner, H. J. “Interactions of Rydberg and valence states in CO₂.” Chem. Phys. Lett. 183, 16–20 (1991)
- Glenewinkel-Meyer, T., Ottinger, C., Rosmus, P., & Werner, H. J. “MRCI potential energy functions for the charge transfer reactions H+ + HCl(X1Σ+)→ H + HCl+ (X2Πi, A 2Σ+).” Chem. Phys. 152, 409–427 (1991)
- Follmeg, B., Werner, H. J., & Rosmus, P. “On the rotational angular momentum polarization in N+₂-He. Classical trajectory and hard-ellipsoid model calculations.” J. Chem. Phys. 95, 979–985 (1991)
- Alexander, M. H., & Werner, H. “Rotationally inelastic collisions of Li 2 ( A 1 Σ + u ) with Ne: Fully abinitio cross sections and comparison with experiment.” J. Chem. Phys. 95, 6524–6535 (1991)
- Brommer, M., Chambaud, G., Reinsch, E., Rosmus, P., Spielfiedel, A., Feautrier, N., & Werner, H. “Theoretical potential energy function and rovibronic spectrum of CO + 2 ( X 2 Π g ).” J. Chem. Phys. 94, 8070–8082 (1991)
- Fischer, I., Bondybey, V. E., Rosmus, P., & Werner, H. J. “Theoretical study of the electronic states of BeLi and Be2+.” Chem. Phys. 151, 295–308 (1991)
1990
- Werner, H. J., & Knowles, P. J. “A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations.” Theor. Chim. Acta 78, 175–187 (1990)
- Alexander, M. H., Werner, H. J., Hemmer, T., & Knowles, P. J. “Ab initio study of the energetics of the spin-allowed and spin-forbidden decomposition of HN3.” J. Chem. Phys. 93, 3307–3318 (1990)
- Esposti, A. D., & Werner, H. “Abinitio calculation of the OH ( X 2 Π, A 2 Σ + )+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH ( A 2 Σ + ) state.” J. Chem. Phys. 93, 3351–3366 (1990)
- Senekowitsch, J., ONeil, S. V., Werner, H., & Knowles, P. J. “Abinitio calculation of the X 2 Σ + and A 2 Π states of CF+.” J. Chem. Phys. 93, 562–569 (1990)
- Chakravarty, C., Clary, D. C., Degli Esposti, A., & Werner, H. J. “Calculation of the electronic spectrum for Ar-OH.” J. Chem. Phys. 93, 3367–3378 (1990)
- Miller, P. J., Rogers, S. A., Senekowitsch, J., Oneil, S. V., Leone, S. R., Werner, H.-J., & Knowles, P. J. “Multireference—configuration interaction (MRCI) calculations of ClO₂+ and experimental observation via electron impact ionization of H₂S.” Int. J. Mass Spectrom. Ion Process. 100, 505–519 (1990)
- Werner, H. J., Spielfiedel, A., Feautrier, N., Chambaud, G., & Rosmus, P. “On the Rathenau bands in the absorption spectrum of CO₂.” Chem. Phys. Lett. 175, 203–208 (1990)
- Senekowitsch, J., Carter, S., Rosmus, P., & Werner, H. J. “Potential energy and dipole moment functions of the HCS radical.” Chem. Phys. 147, 281–292 (1990)
- Jörg, A., Esposti, A. D., & Werner, H. “Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v ’=0) in collisions with He( 1 S ).” J. Chem. Phys. 93, 8757–8763 (1990)
- Peterson, K. A., Claude Woods, R., Rosmus, P., & Werner, H. J. “Spectroscopic properties of the X1Σ+ and a 3Π electronic states of CF+, SiF+, and CCl+ by multireference configuration interaction.” J. Chem. Phys. 93, 1889–1894 (1990)
- Follmeg, B., Rosmus, P., & Werner, H. J. “Theoretical investigation of collision induced rotational alignment in N+₂-He.” J. Chem. Phys. 93, 4687–4698 (1990)
- Blöcker, J. H., Reinsch, E.-A., Rosmus, P., Werner, H.-J., & Knowles, P. J. “Theoretical radiative transition probabilities of the CS+ ion.” Chem. Phys. 147, 99–108 (1990)
- Alexander, M. H., Berning, A., Esposti, A. D., Joerg, A., Kliesch, A., & Werner, H. ‐J. “Theoretical Studies of Collision‐induced Energy Transfer in Electronically Excited States.” Berichte Der Bunsen-Gesellschaft-Physical Chem. Chem. Phys. 94, 1253–1262 (1990)
1989
- Weis, B., Carter, S., Rosmus, P., Werner, H. J., & Knowles, P. J. “A theoretical rotationally resolved infrared spectrum for H₂O+(X̃2B₁).” J. Chem. Phys. 91, 2818–2833 (1989)
- Furio, N., Ali, A., Dagdigian, P. J., & Werner, H. J. “Laser excitation of the overlapping CN B-A (8, 7) and B-X (8, 11) bands: The relative phase of the B-A and B-X transition moments.” J. Mol. Spectrosc. 134, 199–213 (1989)
- Werner, H., Follmeg, B., Alexander, M. H., & Lemoine, D. “Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He.” J. Chem. Phys. 91, 5425–5439 (1989)
- Senekowitsch, J., Carter, S., Zilch, A., Werner, H. J., Handy, N. C., & Rosmus, P. “Theoretical rotational-vibrational spectrum of H₂S.” J. Chem. Phys. 90, 783–794 (1989)
- Oneil, S. V., Nesbitt, D. J., Rosmus, P., Werner, H. J., & Clary, D. C. “Weakly bound NeHF.” J. Chem. Phys. 91, 711–721 (1989)
1988
- Senekowitsch, J., Carter, S., Werner, H. J., & Rosmus, P. “Ab initio calculations of the vibration-rotation spectrum of HCS-.” J. Chem. Phys. 88, 2641–2651 (1988)
- Miller, S., Tennyson, J., Follmeg, B., Rosmus, P., & Werner, H. J. “Ab initio investigation of the bound rovibrational states in the electronic ground state of HeN+₂.” J. Chem. Phys. 89, 2178–2184 (1988)
- Werner, H. J., Follmeg, B., & Alexander, M. H. “Adiabatic and diabetic potential energy surfaces for collisions of CN (X 2Σ+, A 2Π) with He.” J. Chem. Phys. 89, 3139–3151 (1988)
- Werner, H. J., & Knowles, P. J. “An efficient internally contracted multiconfiguration-reference configuration interaction method.” J. Chem. Phys. 89, 5803–5814 (1988)
- Knowles, P. J., & Werner, H. J. “An efficient method for the evaluation of coupling coefficients in configuration interaction calculations.” Chem. Phys. Lett. 145, 514–522 (1988)
- Alexander, M. H., Werner, H., & Dagdigian, P. J. “Energetics and spin‐ and Λ‐doublet selectivity in the infrared multiphoton dissociation HN₃ ( X̃1 A ’)→N+ ( X1 Σ+ g )+NH( X3Σ₂ , a1Δ): Theory.” J. Chem. Phys. 89, 1388–1400 (1988)
- Knowles, P. J., Rosmus, P., & Werner, H. J. “On the assignment of the electronically excited singlet states in linear CO₂.” Chem. Phys. Lett. 146, 230–235 (1988)
- Knowles, P. J., Werner, H. J., Hay, P. J., & Cartwright, D. C. “The A2Π-X2Σ+red and B2Σ+-X2Σ+violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities.” J. Chem. Phys. 89, 7334–7343 (1988)
- Mänz, U., Rosmus, P., Werner, H. J., & Botschwina, P. “The first excited triplet state of NH₃.” Chem. Phys. 122, 387–393 (1988)
- Senekowitsch, J., Zilch, A., Carter, S., Werner, H. J., Rosmus, P., & Botschwina, P. “Theoretical calculations of the vibrational transition probabilities in hydrogen selenide.” Chem. Phys. 122, 375–386 (1988)
1987
- McCarthy, M. I., Rosmus, P., Werner, H. ‐J., Botschwina, P., & Vaida, V. “Dissociation of NH 3 to NH₂ +H.” J. Chem. Phys. 86, 6693–6700 (1987)
- Werner, H. J., Mänz, U., & Rosmus, P. “On the structure and stability of the H₂O- ion.” J. Chem. Phys. 87, 2913–2918 (1987)
- ONeil, S. V., Rosmus, P., & Werner, H. ‐J. “The radiative lifetime of A 1 Π u C 2.” J. Chem. Phys. 87, 2847–2853 (1987)
- Vaida, V., McCarthy, M. I., Engelking, P. C., Rosmus, P., Werner, H. ‐J., & Botschwina, P. “The ultraviolet absorption spectrum of the A ̃ 1 A ‘ 2 ← X̃1 A 1 transition of jet‐cooled ammonia.” J. Chem. Phys. 86, 6669–6676 (1987)
- Rosmus, P., Botschwina, P., Werner, H. ‐J., Vaida, V., Engelking, P. C., & McCarthy, M. I. “Theoretical A 1 A ‘ 2 – X1 A 1 absorption and emission spectrum of ammonia.” J. Chem. Phys. 86, 6677–6692 (1987)
- Folomeg, B., Rosmus, P., & Werner, H. J. “Vibration-rotation transition probabilities in CH+ and CD+.” Chem. Phys. Lett. 136, 562–565 (1987)
- Senekowitsch, J., Carter, S., Werner, H. J., & Rosmus, P. “Vibrational radiative lifetimes in H₂Se and HCS-.” Chem. Phys. Lett. 140, 375–380 (1987)