Publications

Schwarz, T. M., Dietrich, C. A., Ott, J., Weikum, E. M., Lawitzki, R., Solodenko, H., Hadjixenophontos, E., Gault, B., Kästner, J., Schmitz, G., & Stender, P. “3D sub-nanometer analysis of glucose in an aqueous solution by cryo-atom probe tomography.” Sci. Rep. 11, 11607 (2021)

Murugan, S., Klostermann, S. V., Frey, W., Kästner, J., & Buchmeiser, M. R. “A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile).” Electrochem. Commun. 132, 107137 (2021)

Molpeceres, G., Zaverkin, V., Watanabe, N., & Kästner, J. “Binding energies and sticking coefficients of H₂ on crystalline and amorphous CO ice.” Astron. Astrophys. 648, A84 (2021)

Molpeceres, G., & Kästner, J. “Computational Study of the Hydrogenation Sequence of the Phosphorous Atom on Interstellar Dust Grains.” Astrophys. J. 910, 55 (2021)

Miranda-Rojas, S., Blanco-Esperguez, K., Tunon, I., Kästner, J., & Mendizabal, F. “Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study.” Biomolecules 11, 1051 (2021)

Zaverkin, V., & Kästner, J. “Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design.” Mach. Learn.: Sci. Technol. 2, 035009 (2021)

Zaverkin, V., Holzmüller, D., Steinwart, I., & Kästner, J. “Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments.” J. Chem. Theory Comput. 17, 6658–6670 (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)

Born, D., & Kästner, J. “Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches.” J. Chem. Theory Comput. 17, 5955–5967 (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)

Miksch, A. M., Riffelt, A., Oliveira, R., Kästner, J., & Molpeceres, G. “Hydrogenation of small aromatic heterocycles at low temperatures.” Mon. Not. R. Astron. Soc. 505, 3157–3164 (2021)

Schröder, B., & Rauhut, G. “Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations.” J. Chem. Phys. 154, 124114 (2021)

Emmerling, S. T., Schuldt, R., Bette, S., Yao, L., Dinnebier, R. E., Kästner, J., & Lotsch, B. V. “Interlayer Interactions as Design Tool for Large-Pore COFs.” J. Am. Chem. Soc. 143, 15711–15722 (2021)

Schnabel, J., Cheng, L., & Köhn, A. “Limitations of perturbative coupled-cluster approximations for highly accurate investigations of Rb₂⁺.” J. Chem. Phys. 155, 124101 (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)

Netz, J., Mitrushchenkov, A. O., & Köhn, A. “On the Accuracy of Mean-Field Spin–Orbit Operators for 3d Transition-Metal Systems.” Journal of Chemical Theory and Computation 17, 5530–5537 (2021)

Rauhut, G., & Schwerdtfeger, P. “Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr.” Phys. Rev. A 103, 042819 (2021)

Hückmann, L., Alvarez-Barcia, S., Fuhrer, M., Plietker, B., & Kästner, J. “Ruthenium-Catalyzed Secondary Amine Formation Studied by Density Functional Theory.” ChemCatChem 13, 1383–1388 (2021)

Miksch, A. M., Morawietz, T., Kästner, J., Urban, A., & Artrith, N. “Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations.” Mach. Learn.: Sci. Technol. 2, 031001 (2021)

Lu, B., Wu, Z., Wang, L., Zhu, B., Rauhut, G., & Zeng, X. “The simplest alkynyl thiocyanate HCCSCN and its isomers.” Chem. Commun. 57, 3343–3346 (2021)

Schnabel, J., Kampschulte, T., Rupp, S., Denschlag, J. H., & Köhn, A. “Towards photoassociation processes of ultracold rubidium trimers.” Phys. Rev. A 103, 022820 (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)

Köhn, A., Black, J. A., Aoto, Y. A., & Hanauer, M. “Improved and simplified orthogonalisation scheme and connected triples correction within the internally contracted multireference coupled-cluster method.” Mol. Phys. 118, e1743889 (2020)

Shingledecker, C. N., Molpeceres, G., Rivilla, V. M., 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)

Kesharwani, M. K., Sylvetsky, N., Köhn, A., Tew, D. P., & Martin, J. M. L. “Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? the case of atomization energies.” J. Chem. Phys. 149, 154109 (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)

Meisner, J., & Kästner, J. “Dual-Level Approach to Instanton Theory.” J. Chem. Theory Comput. 14, 1865–1872 (2018)

von Szentpály, L. “Eliminating symmetry problems in electronegativity equalization and correcting self-interaction errors in conceptual DFT.” Journal of Computational Chemistry 39, 1949–1969 (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)

Samanta, P. K., & Köhn, A. “First-order properties from internally contracted multireference coupled-cluster theory with particular focus on hyperfine coupling tensors.” J. Chem. Phys. 149, 64101 (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)

von Szentpály, L. “Multiply Charged Anions, Maximum Charge Acceptance, and Higher Electron Affinities of Molecules, Superatoms, and Clusters.” Acta Physico-Chimica Sinica 34, 675 (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)

Liu, W., Müller, L., Ma, S., Barlow, S., Marder, S. R., Kowalsky, W., Köhn, A., & Lovrincic, R. “The Origin of the π-π Spacing Change upon Doping of Semiconducting Polymers.” J. Phys. Chem. C 122, 27983–27990 (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)

Brodbeck, D., Broghammer, F., Meisner, J., Klepp, J., Garnier, D., Frey, W., Kästner, J., & Peters, R. “An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes.” Angew. Chem. Int. Ed. 56, 4056–4060 (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)

Meisner, J., Markmeyer, M. N., Bohner, M. U., & Kästner, J. “Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.” Phys. Chem. Chem. Phys. 19, 23085–23094 (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)

Hietzschold, S., Hillebrandt, S., Ullrich, F., Bombsch, J., Rohnacher, V., Ma, S., Liu, W., Köhn, A., Jaegermann, W., Pucci, A., Kowalsky, W., Mankel, E., Beck, S., & Lovrincic, R. “Functionalized Nickel Oxide Hole Contact Layers: Work Function versus Conductivity.” ACS Appl. Mater. Interfaces 9, 39821–39829 (2017)

von Szentpály, L. “Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy.” Journal of Molecular Modeling 23, 217 (2017)

Koy, M., Elser, I., Meisner, J., Frey, W., Wurst, K., Kästner, J., & Buchmeiser, M. R. “High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity.” Chemistry — A European Journal 23, 15484–15490 (2017)

Aoto, Y. A., De Lima Batista, A. P., Köhn, A., & De Oliveira-Filho, A. G. S. “How to Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?” J. Chem. Theory Comput. 13, 5291–5316 (2017)

Kobayashi, H., Hidaka, H., Lamberts, T., Hama, T., Kawakita, H., Kästner, J., & Watanabe, N. “Hydrogenation and Deuteration of C₂H₂ and C₂H₄ on Cold Grains: A Clue to the Formation Mechanism of C₂H₆ with Astronomical Interest.” Astrophys. J. 837, 155 (2017)

Lamberts, T., Fedoseev, G., Kästner, J., Ioppolo, S., & Linnartz, H. “Importance of tunneling in H-abstraction reactions by OH radicals. The case of CH₄ + OH studied through isotope-substituted analogs.” Astron. Astrophys. 599, A132 (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)

McConnell, S., & Kästner, J. “Instanton rate constant calculations close to and above the crossover temperature.” J. Comput. Chem. 38, 2570–2580 (2017)

Lipparini, F., Kirsch, T., Köhn, A., & Gauss, J. “Internally Contracted Multireference Coupled Cluster Calculations with a Spin-Free Dirac-Coulomb Hamiltonian: Application to the Monoxides of Titanium, Zirconium, and Hafnium.” J. Chem. Theory Comput. 13, 3171–3184 (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)

Haenle, J. C., Bruchlos, K., Ludwigs, S., Köhn, A., & Laschat, S. “Rigidified Push–Pull Dyes: Using Chromophore Size, Donor, and Acceptor Units to Tune the Ground State between Neutral and the Cyanine Limit.” Chempluschem 82, 1197–1210 (2017)

Mühlhäuser, T., Savin, A., Frey, W., Baro, A., Schneider, A. J., Döteberg, H. G., Bauer, F., Köhn, A., & Laschat, S. “Role of Regioisomeric Bicyclo［3.3.0］octa-2,5-diene Ligands in Rh Catalysis: Synthesis, Structural Analysis, Theoretical Study, and Application in Asymmetric 1,2- and 1,4-Additions.” J. Org. Chem. 82, 13468–13480 (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)

Mai, S., Plasser, F., Pabst, M., Neese, F., Köhn, A., & González, L. “Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.” J. Chem. Phys. 147, 184109 (2017)

Wöhrle, T., Gündemir, R., Frey, W., Knecht, F., Köhn, A., & Laschat, S. “Thermotropic MIDA Boronates as a Case Study for the Role of Dipolar Interactions in Liquid Crystalline Self-Assembly.” Chem. - A Eur. J. 23, 4149–4159 (2017)

Song, L., & Kästner, J. “Tunneling rate constants for H₂CO + H on amorphous solid water surfaces.” Astrophys. J. 850, 118 (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)

Álvarez-Barcia, S., Russ, M.-S., Meisner, J., & Kästner, J. “Atom tunnelling in the reaction NH₃⁺ + H₂ →  NH₄⁺ + H and its astrochemical relevance.” Faraday Disc. 195, 69–80 (2016)

Meisner, J., & Kästner, J. “Atom-Tunneling in Chemistry.” Angew. Chem. Int. Ed. 55, 5400–5413 (2016)

von Szentpály, L. “Comment on ‘A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity’ by S. Kaya and C. Kaya Comput. Theoret. Chem. 1052 (2015) 42–46.” Computational and Theoretical Chemistry 1083, 72–74 (2016)

Werner, H. J. “Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals.” J. Chem. Phys. 145 (2016)

Kühn, M., Mankel, E., Köhn, A., Mayer, T., & Jaegermann, W. “Doping mechanism of MoO₃ in 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl: A photoelectron spectroscopic study.” Phys. Status Solidi Basic Res. 253, 1697–1706 (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)

Chang, K. Y. S., Fias, S., Ramakrishnan, R., & Von Lilienfeld, O. A. “Fast and accurate predictions of covalent bonds in chemical space.” J. Chem. Phys. 144 (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)

Nunes dos Santos Comprido, L., Klein, J. E. M. N., Knizia, G., Kästner, J., & Hashmi, A. S. K. “Gold(I) vinylidene complexes as reactive intermediates and  their tendency to pi-backbond.” Chem. Eur. J. 22, 2892–2895 (2016)

Aoto, Y. A., & Köhn, A. “Internally contracted multireference coupled-cluster theory in a multistate framework.” J. Chem. Phys. 144, 74103 (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)

Aoto, Y. A., & Köhn, A. “Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method.” Phys. Chem. Chem. Phys. 18, 30241–30253 (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)

Loke, I., Bentzinger, G., Holz, J., Raja, A., Bhasin, A., Sasse, F., Köhn, A., Schobert, R., & Laschat, S. “Synthesis of the AB ring system of clifednamide utilizing Claisen rearrangement and Diels-Alder reaction as key steps.” Org. Biomol. Chem. 14, 884–894 (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)

Liu, W., Lunkenheimer, B., Settels, V., Engels, B., Fink, R. F., & Köhn, A. “A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems.” J. Chem. Phys. 143, 84106 (2015)

Mondal, S., Mandal, S., Carrella, L., Jana, A., Fleck, M., Köhn, A., Rentschler, E., & Mohanta, S. “A series of MIICuII3stars (M = Mn, Ni, Cu, Zn) exhibiting unusual magnetic properties.” Inorg. Chem. 54, 117–131 (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)

Georgieva, I., Aquino, A. J. A., Plasser, F., Trendafilova, N., Köhn, A., & Lischka, H. “Intramolecular Charge-Transfer Excited-State Processes in 4-(N, N -Dimethylamino)benzonitrile: The Role of Twisting and the πσ∗ State.” J. Phys. Chem. A 119, 6232–6243 (2015)

Lin, C. H., Pursley, D., Klein, J. E. M. N., Teske, J., Allen, J. A., Rami, F., Köhn, A., & Plietker, B. “Non-decarbonylative photochemical versus thermal activation of Bu₄N［Fe(CO)₃(NO)］ - the Fe-catalyzed Cloke-Wilson rearrangement of vinyl and arylcyclopropanes.” Chem. Sci. 6, 7034–7043 (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)

von Szentpály, L. “Physical Basis and Limitations of Equalization Rules and Principles: Valence-State Electronegativity and Valence-Pair-Affinity versus Operational Chemical Potential.” Quantum Matter 4, 47–55 (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)

von Szentpály, L. “Symmetry Laws Improve Electronegativity Equalization by Orders of Magnitude and Call for a Paradigm Shift in Conceptual Density Functional Theory.” The Journal of Physical Chemistry A 119, 1715–1722 (2015)

Heidt, T., Baro, A., Köhn, A., & Laschat, S. “Synthesis of Cembranoid Analogues through Ring-Closing Metathesis of Terpenoid Precursors: A Challenge Regarding Ring-Size Selectivity.” Chem. - A Eur. J. 21, 12396–12404 (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)

Cooper, A. M., & Kästner, J. “Averaging Techniques for Reaction Barriers in QM/MM  Simulations.” ChemPhysChem 15, 3264–3269 (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)

Diehl, F. P., Roos, C., Duymaz, A., Lunkenheimer, B., Köhn, A., & Basché, T. “Emergence of coherence through variation of intermolecular distances in a series of molecular dimers.” J. Phys. Chem. Lett. 5, 262–269 (2014)

Samanta, P. K., Mukherjee, D., Hanauer, M., & Köhn, A. “Excited states with internally contracted multireference coupled-cluster linear response theory.” J. Chem. Phys. 140, 134108 (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)

Aquino, A. A. J., Borges, I., Nieman, R., Köhn, A., & Lischka, H. “Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes.” Phys. Chem. Chem. Phys. 16, 20586–20597 (2014)

Pfeiffer, F., & Rauhut, G. “Multi-reference vibration correlation methods.” J. Chem. Phys. 140, 064110 (2014)

Bohner, M. U., Zeman, J., Smiatek, J., Arnold, A., & Kästner, J. “Nudged-elastic band used to find reaction coordinates  based on the free energy.” J. Chem. Phys. 140, 074109 (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)

Roos, C., Köhn, A., Gauss, J., & Diezemann, G. “The temperature dependence of vibronic lineshapes: Linear electron-phonon coupling.” J. Chem. Phys. 141, 154110 (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)

Borges, I., Aquino, A. J. A., Köhn, A., Nieman, R., Hase, W. L., Chen, L. X., & Lischka, H. “Ab initio modeling of excitonic and Charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system.” J. Am. Chem. Soc. 135, 18252–18255 (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)

Köhn, A. “Complete basis set results in electron correlation methods using F12 theory.” Chem. Model. 10, 32–63 (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 Nagel, WE and Kroner, DH and Resch, MM (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)

Liu, W., Hanauer, M., & Köhn, A. “Explicitly correlated internally contracted multireference coupled-cluster singles and doubles theory: Ic-MRCCSD(F12*).” Chem. Phys. Lett. 565, 122–127 (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)

Glaser, T., Beck, S., Lunkenheimer, B., Donhauser, D., Köhn, A., Kröger, M., & Pucci, A. “Infrared study of the MoO₃ doping efficiency in 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (CBP).” Org. Electron. Physics, Mater. Appl. 14, 575–583 (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)

Abad, E., Zenn, R. K., & Kästner, J. “Reaction Mechanism of Monoamine Oxidase from QM/MM  Calculations.” J. Phys. Chem. B 117, 14238–14246 (2013)

Lunkenheimer, B., & Köhn, A. “Solvent effects on electronically excited states using the conductor-like screening model and the second-order correlated method ADC(2).” J. Chem. Theory Comput. 9, 977–994 (2013)

Köhn, A., Hanauer, M., Mück, L. A., Jagau, T. C., & Gauss, J. “State-specific multireference coupled-cluster theory.” Wiley Interdiscip. Rev. Comput. Mol. Sci. 3, 176–197 (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)

Evangelista, F. A., Hanauer, M., Köhn, A., & Gauss, J. “A sequential transformation approach to the internally contracted multireference coupled cluster method.” J. Chem. Phys. 136, 204108 (2012)

Pabst, M., Sundholm, D., & Köhn, A. “Ab initio studies of triplet-state properties for organic semiconductor molecules.” J. Phys. Chem. C 116, 15203–15217 (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)

Hanauer, M., & Köhn, A. “Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.” J. Chem. Phys. 137, 131103 (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)

Hättig, C., Klopper, W., Köhn, A., & Tew, D. P. “Explicitly correlated electrons in molecules.” Chem. Rev. 112, 4–74 (2012)

Hanauer, M., & Köhn, A. “Meaning and magnitude of the reduced density matrix cumulants.” Chem. Phys. 401, 50–61 (2012)

Hanauer, M., & Köhn, A. “Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory.” J. Chem. Phys. 136, 204107 (2012)

Ambrosek, D., Köhn, A., Schulze, J., & Kühn, O. “Quantum chemical parametrization and spectroscopic characterization of the frenkel exciton hamiltonian for a J-aggregate forming perylene bisimide dye.” J. Phys. Chem. A 116, 11451–11458 (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)

Goumans, T. P. M., & Kästner, J. “Deuterium Enrichment of Interstellar Methanol Explained by  Atom Tunneling.” J. Phys. Chem. A 115, 10767 (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)

Tynan, C. J., Roberts, S. K., Rolfe, D. J., Clarke, D. T., Loeffler, H. H., Kästner, J., Winn, M. D., Parker, P. J., & Martin-Fernandez, M. “Human Epidermal Growth Factor Receptor (EGFR) Aligned on  the Plasma Membrane Adopts Key Features of  Drosophila EGFR Asymmetry.” Mol. Cell. Biol. 31, 2241 (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)

Hanauer, M., & Köhn, A. “Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly.” J. Chem. Phys. 134, 204111 (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)

Pabst, M., Lunkenheimer, B., & Köhn, A. “The triplet excimer of naphthalene: A model system for triplet-triplet interactions and its spectral properties.” J. Phys. Chem. C 115, 8335–8344 (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)

Pabst, M., Köhn, A., Gauss, J., & Stanton, J. F. “A worrisome failure of the CC2 coupled-cluster method when applied to ozone.” Chem. Phys. Lett. 495, 135–140 (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)

Diehl, F. P., Roos, C., Jankowiak, H. C., Berger, R., Köhn, A., Diezemann, G., & Basché, T. “Combined experimental and theoretical study of the vibronic spectra of perylenecarboximides.” J. Phys. Chem. B 114, 1638–1647 (2010)

Shiozaki, T., & Werner, H. J. “Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.” J. Chem. Phys. 133, 141103 (2010)

Hättig, C., Tew, D. P., & Köhn, A. “Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12.” J. Chem. Phys. 132, 231102 (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)

Pabst, M., & Köhn, A. “Excited states of ［3.3］(4,4′)biphenylophane: The role of charge-transfer excitations in dimers with π-π interaction.” J. Phys. Chem. A 114, 1639–1649 (2010)

Köhn, A., & Tew, D. P. “Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12).” J. Chem. Phys. 133, 174117 (2010)

Köhn, A. “Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.” J. Chem. Phys. 133, 174118 (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)

Kästner, J., & Sherwood, P. “The ribosome catalyses peptide bond formation by providing  high ionic strength.” Mol. Phys. 108, 293 (2010)

Köhn, A., & Tew, D. P. “Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a complementary auxiliary basis set.” J. Chem. Phys. 132, 24101 (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 Muller, H and Reissner, M and Steiner, W and Wiesinger, G (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)

Köhn, A. “A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory.” J. Chem. Phys. 130, 104104 (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)

Köhn, A. “Explicitly correlated connected triple excitations in coupled-cluster theory.” J. Chem. Phys. 130, 131101 (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)

Sagvolden, E., Furche, F., & Köhn, A. “Förster energy transfer and davydov splittings in time-dependent density functional theory: lessons from 2-pyridone dimer.” J. Chem. Theory Comput. 5, 873–880 (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)

Hanauer, M., & Köhn, A. “Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions.” J. Chem. Phys. 131, 124118 (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)

Köhn, A., Richings, G. W., & Tew, D. P. “Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence.” J. Chem. Phys. 129, 201103 (2008)

Pabst, M., & Köhn, A. “Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model.” J. Chem. Phys. 129, 214101 (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)

Kästner, J., & Sherwood, P. “Superlinearly converging dimer method for transition state  search.” J. Chem. Phys. 128, 014106 (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)

Fückel, B., Köhn, A., Harding, M. E., Diezemann, G., Hinze, G., Basch́, T., & Gauss, J. “Theoretical investigation of electronic excitation energy transfer in bichromophoric assemblies.” J. Chem. Phys. 128, 74505 (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)

Köhn, A., & Tajti, A. “Can coupled-cluster theory treat conical intersections?” J. Chem. Phys. 127, 44105 (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)

Köhn, A., & Olsen, J. “Coupled-cluster with active space selected higher amplitudes: Performance of seminatural orbitals for ground and excited state calculations.” J. Chem. Phys. 125, 174110 (2006)

Hättig, C., Hellweg, A., & Köhn, A. “Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.” Phys. Chem. Chem. Phys. 8, 1159–1169 (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)

Pecul, M., Pawłowski, F., Jørgensen, P., Köhn, A., & Hättig, C. “High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results.” J. Chem. Phys. 124, 114101 (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)

Hättig, C., Hellweg, A., & Köhn, A. “Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle.” J. Am. Chem. Soc. 128, 15672–15682 (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)

Gaertner, B., Köhn, A., & Himmel, H.-J. “The First End-On Bonded Superoxo Complexes of Ga and In: The Oxygen-Rich Compounds GaO₄ and InO₄.” Eur. J. Inorg. Chem. 2006, 1496–1504 (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)

Høst, S., Jørgensen, P., Köhn, A., Pawłowski, F., Klopper, W., & Hättig, C. “Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3.” J. Chem. Phys. 123, 94303 (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)

Köhn, A., Gaertner, B., & Himmel, H. J. “On the oxidation of gallium and indium: Characterization of the cyclic and linear GaO₂ and InO₂ molecules generated by the spontaneous and photoinduced reaction of Ga and in atoms with O2and determination of the reaction mechanism.” Chem. - A Eur. J. 11, 5575–5588 (2005)

Köhn, A., & Olsen, J. “Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit.” J. Chem. Phys. 122, 84116 (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’Neil, S., Knowles, P., & Werner, H. J. “The 3Πg ← 3Σu⁺ transition in nitrogen (N₂²⁺).” J. Phys. Chem. 95, 2125–2127 (2005)

Thøgersen, L., Olsen, J., Köhn, A., Jørgensen, P., Sałek, P., & Helgaker, T. “The trust-region self-consistent field method in Kohn-Sham density-functional theory.” J. Chem. Phys. 123, 74103 (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)

Köhn, A., & Hättig, C. “On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile.” J. Am. Chem. Soc. 126, 7399–7410 (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)

Fliegl, H., Köhn, A., Hättig, C., & Ahlrichs, R. “Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene.” J. Am. Chem. Soc. 125, 9821–9827 (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)

Köhn, A., & Hättig, C. “Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation.” J. Chem. Phys. 119, 5021–5036 (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)

Blöchl, P. E., Först, C. J., & Schimpl, J. “Projector augmented wave method: ab initio molecular  dynamics with full wave functions.” Bull. Mater. Sci. 26, 33 (2003)