Publications

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)