Publications

Weiyu Qian, Xianxu Chu, Chao Song, Zhuang Wu, Mengqi Jiao, Hanwen Liu, Bin Zou, Guntram Rauhut, David P. Tew, Lina Wang, and Xiaoqing Zeng. Hydrogen-Atom Tunneling in Metaphosphorous Acid. Chem. Eur. J., (26)37:8205-8209, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

V. Zaverkin, and J. Kästner. Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials. J. Chem. Theory Comput., (16):5410-5421, 2020. [PUMA: EXC2075 chemie from:danielborn kaestner kästner pn6 stuttgart theochem theoretische] URL

Taras T. Petrenko, and Guntram Rauhut. Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism. Mol. Phys., (118)6:e1643047, Taylor & Francis, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Taras Petrenko, and Guntram Rauhut. 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)11:114109, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Sebastian Erfort, Martin Tschöpe, Guntram Rauhut, Xiaoqing Zeng, and David P. Tew. Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO. J. Chem. Phys., (152)17:174306, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Tina Mathea, and Guntram Rauhut. Assignment of vibrational states within configuration interaction calculations. J. Chem. Phys., (152)19:194112, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, and Marat Sibaev. The Molpro quantum chemistry package. J. Chem. Phys., (152)14:144107, 2020. [PUMA: chemie from:g.rauhut koehn köhn myown rauhut stuttgart theochem werner] URL

G. Molpeceres, and Johannes Kästner. Adsorption of H₂ on amorphous solid water studied with molecular dynamics simulations. Phys. Chem. Chem. Phys., (22)14:7552-7563, 2020. [PUMA: chemie from:danielborn kaestner kästner stuttgart theochem theoretische] URL

William P Clark, Andreas Köhn, and Rainer Niewa. The Quasi-Binary Acetonitriletriide Sr₃[C₂N]₂. Angew. Chem. Int. Ed., (59)1:339-342, 2020. [PUMA: chemie from:akoehn koehn köhn myown theoretische] URL

László von Szentpály. Theorems and rules connecting bond energy and bond order with electronegativity equalization and hardness maximization. Theoretical Chemistry Accounts, (139)3:54, 2020. [PUMA: chemie from:alexanderdenzel theoretische stuttgart theochem szentpaly] URL

Christopher N. Shingledecker, Thanja Lamberts, Jacob C. Laas, Anton Vasyunin, Eric Herbst, Johannes Kästner, and Paola Caselli. Efficient Production of S₈ in Interstellar Ices: The Effects of Cosmic-Ray-driven Radiation Chemistry and Nondiffusive Bulk Reactions. Astrophys. J., (888)1:52, 2020. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Dennis F. Dinu, Benjamin Ziegler, Maren Podewitz, Klaus R. Liedl, Thomas Loerting, Hinrich Grothe, and Guntram Rauhut. The interplay of VSCF/VCI calculations and matrix-isolation IR spectroscopy – Mid infrared spectrum of CH3CH2F and CD3CD2F. J. Mol. Spectrosc., (367):111224, 2020. [PUMA: chemie myown rauhut from:g.rauhut stuttgart theochem] URL

Iris Elser, Jonas Groos, Philipp M. Hauser, Maximilian Koy, Melita van der Ende, Dongren Wang, Wolfgang Frey, Klaus Wurst, Jan Meisner, Felix Ziegler, Johannes Kästner, and Michael R. Buchmeiser. Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes. Organometallics, (38)21:4133-4146, 2019. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Alexander Denzel, Bernard Haasdonk, and Johannes Kästner. Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search. J. Phys. Chem. A, (123)44:9600-9611, 2019. [PUMA: EXC2075 chemie from:alexanderdenzel kaestner kästner pn3 stuttgart theochem theoretische] URL

April M. Cooper, and Johannes Kästner. Low-Temperature Kinetic Isotope Effects in CH₃OH + H → CH₂OH + H₂ Shed Light on the Deuteration of Methanol in Space. J. Phys. Chem. A, (123)42:9061-9068, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner stuttgart theochem theoretische] URL

Robert Forschner, Jakob Knelles, Korinna Bader, Carsten Müller, Wolfgang Frey, Andreas Köhn, Yann Molard, Frank Giesselmann, and Sabine Laschat. Flavylium Salts: A Blooming Core for Bioinspired Ionic Liquid Crystals. Chem. Eur. J., (25)56:12966-12980, 2019. [PUMA: chemie koehn myown from:akoehn köhn theoretische] URL

Anna Zens, Florian Bauer, Benedikt Kolb, Fabian Mannchen, Philipp Seubert, Robert Forschner, Kim S Flaig, Andreas Köhn, Doris Kunz, and Sabine Laschat. Ni(NHC) Catalyzed Rearrangement of 1-Acyl-2-vinylcyclopropanes: Tackling a Mechanistic Puzzle by Combined Experimental and Computational Studies. Eur. J. Org. Chem., (2019)36:6285--6295, John Wiley & Sons, Ltd, September 2019. [PUMA: chemie koehn myown from:akoehn köhn theoretische] URL

Andreas Köhn, and Arne Bargholz. The second-order approximate internally contracted multireference coupled-cluster singles and doubles method icMRCC2. J. Chem. Phys., (151):041106, AIP Publishing, LLC, 2019. [PUMA: Chemie Theoretische from:akoehn koehn köhn myown] URL

Xiaofang Zhao, Xianxu Chu, Guntram Rauhut, Changyun Chen, Chao Song, Bo Lu, and Xiaoqing Zeng. Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH₃OPO and CH₃PO₂. Angew. Chem. Int. Ed., (58):12164-12169, 2019. [PUMA: chemie from:g.rauhut myown rauhut rauhutsend:unibiblio stuttgart theochemsend:unibiblio] URL

Wenlan Liu, Sofia Canola, Andreas Köhn, Bernd Engels, Fabrizia Negri, and Reinhold F Fink. A model Hamiltonian tuned toward high level ab initiocalculations to describe the character of excitonic states in perylenebisimide aggregates. J. Comput. Chem., (39)24:1979-1989, John Wiley & Sons, Ltd, October 2018. [PUMA: chemie from:akoehn koehn köhn myown theoretische] URL

László von Szentpály, W. H. Eugen Schwarz, Hermann Stoll, and Hans-Joachim Werner. Correspondence on “Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon”. Angewandte Chemie International Edition, (58):2-6, 2019. [PUMA: chemie werner from:alexanderdenzel stoll theoretische stuttgart theochem szentpaly] URL

Yuki Mitsuta, Johannes Kästner, Shusuke Yamanaka, Takashi Kawakami, and Mitsutaka Okumura. Free energy reaction root mapping of alanine tripeptide in water. Mol. Phys., (117)17:2284-2292, 2019. [PUMA: chemie kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

J. Meisner, I. Kamp, W.-F. Thi, and J. Kästner. The role of atom tunneling in gas-phase reactions in planet-forming disks. Astron. Astrophys., (627):A45, 2019. [PUMA: EXC310 chemie from:alexanderdenzel kaestner kästner meisner stuttgart theochem theoretische] URL

Danna Qasim, Gleb Fedoseev, Thanja Lamberts, Ko-Ju Chuang, Jiao He, Sergio Ioppolo, Johannes Kästner, and Harold Linnartz. Alcohols on the Rocks: Solid-State Formation in a H₃CC≣CH + OH Cocktail under Dark Cloud Conditions. ACS Earth Space Chem., (3)6:986-999, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Christopher N. Shingledecker, Sonia Álvarez-Barcia, Viktoria H. Korn, and Johannes Kästner. The Case of H₂C₃O Isomers, Revisited: Solving the Mystery of the Missing Propadienone. Astrophys. J., (878)2:80, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Thanja Lamberts, Max N. Markmeyer, Florian J. Kolb, and Johannes Kästner. Formation of Acetaldehyde on CO-Rich Ices. ACS Earth Space Chem., (3)6:958-963, 2019. [PUMA: chemie imported kaestner from:alexanderdenzel kästner theoretische stuttgart theochem] URL

Benjamin Ziegler, and Guntram Rauhut. Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate. Mol. Phys., (117)13:1741-1745, Taylor & Francis, 2019. [PUMA: chemie rauhut from:g.rauhut stuttgart theochem] URL

Benjamin Ziegler, and Guntram Rauhut. Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues. J. Phys. Chem. A, (123)15:3367-3373, 2019. [PUMA: chemie from:g.rauhut rauhut stuttgart theochem theoretische] URL

Philipp P. Hallmen, Hans-Joachim Werner, Daniel Kats, Samuel Lenz, Guntram Rauhut, Hermann Stoll, and Joris van Slageren. Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Phys. Chem. Chem. Phys., (21)19:9769-9778, The Royal Society of Chemistry, 2019. [PUMA: chemie from:g.rauhut myown rauhut stuttgart theochem theoretische] URL

Sonia Álvarez-Barcia, and Johannes Kästner. Copper coordination in formylglycine generating enzymes. Eur. Phys. J. Spec. Top., (227)14:1657--1664, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner stuttgart theochem theoretische] URL

Jan Meisner, Philipp P. Hallmen, Johannes Kästner, and Guntram Rauhut. Vibrational analysis of methyl cation—Rare gas atom complexes: CH₃⁺—Rg (Rg = He, Ne, Ar, Kr). J. Chem. Phys., (150)8:084306, 2019. [PUMA: chemie from:alexanderdenzel kaestner kästner meisner rauhut stuttgart theochem theoretische] URL

Ewa Anna Oprzeska-Zingrebe, Miriam Kohagen, Johannes Kästner, and Jens Smiatek. Unfolding of DNA by co-solutes: insights from Kirkwood--Buff integrals and transfer free energies. Eur. Phys. J. - S. T., (227)14:1665--1679, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Christian Holm, Thomas Ertl, Siegfried Schmauder, Johannes Kästner, and Joachim Gross. Particle methods in natural science and engineering. Eur. Phys. J. - S. T., (227)14:1493--1499, 2019. [PUMA: chemie from:alexanderdenzel imported kaestner kästner stuttgart theochem theoretische] URL

Jesus F. Castillo, David E. Manolopoulos, Klaus Stark, and Hans Joachim Werner. Quantum mechanical angular distributions for the F+H₂reaction. J. Chem. Phys., (104)17:6531–6546, May 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans‐Joachim Werner, Bernd Follmeg, Millard H. Alexander, and Didier Lemoine. Quantum scattering studies of electronically inelastic collisions of CN ( X 2 Σ + , A 2 Π) with He. J. Chem. Phys., (91)9:5425–5439, 1989. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

F. J. Aoiz, L. Bañares, V. J. Herrero, V. Sáez Rábanos, K. Stark, I. Tanarro, and H. J. Werner. The F + HD reaction: Cross sections and rate constants on an ab initio potential energy surface. Chem. Phys. Lett., (262)3-4:175–182, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and A. D. Buckingham. An accurate ab initio calculation of the dipole moment function of GeH. Chem. Phys. Lett., (125)5-6:433–437, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and Wilfried Meyer. Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms. Phys. Rev. A, (13)1:13–16, January 1976. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Toru Shiozaki, and Hans Joachim Werner. Multireference explicitly correlated F12 theories. Mol. Phys., (111)5:607–630, 2013. [PUMA: werner configuration methods,multireference perturbation correlation,internal theoretische CASPT2,F12,MRCI,explicit contraction,multireference stuttgart chemie from:alexanderdenzel interaction,multireference theochem theory] URL

S. V. ONeil, P. Rosmus, and H.‐J. Werner. The radiative lifetime of A 1 Π u C 2. J. Chem. Phys., (87)5:2847–2853, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Heinrich Schomburg, Hubert Staerk, Albert Weller, and Hans Joachim Werner. Temperature dependence of the geminate recombination of radical ion pairs. Chem. Phys. Lett., (56)3:399–403, June 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Martin Keller, Heiner Floethmann, Abigail J. Dobbyn, Reinhard Schinke, Hans Joachim Werner, Cornelia Bauer, and Pavel Rosmus. The unimolecular dissociation of HCO. II. Comparison of calculated resonance energies and widths with high-resolution spectroscopic data. J. Chem. Phys., (105)12:4983–5004, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

K. Stark, J. F. Castillo, B. Martínez-Haya, L. Bañares, H.-J. Werner, F. J. Aoiz, and D. E. Manolopoulos. Ab Initio Simulation of Molecular Beam Experiments for the F + H₂ → HF + H Reaction. J. Phys. Chem. A, (101)36:6403–6414, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Andreas Jörg, Alessandra Degli Esposti, and Hans‐Joachim Werner. Quantum scattering study of rotational energy transfer in OH( A 2 Σ + , v '=0) in collisions with He( 1 S ). J. Chem. Phys., (93)12:8757–8763, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Dimitris Skouteris, Antonio Laganà, Gabriella Capecchi, and Hans-Joachim Werner. Rotational and alignment effects in a wave packet calculation for the Cl + H₂ reaction. Int. J. Quantum Chem., (99)5:577–584, 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Dimitris Skouteris, Antonio Laganà, Gabriella Capecchi, and Hans Joachim Werner. Wave packet calculations for the Cl + H₂reaction. Int. J. Quantum Chem., (96)6:562–567, 2004. [PUMA: chemie packet werner from:alexanderdenzel Calculation,Reaction,Surface grid,Wave theoretische stuttgart theochem] URL

Hans Joachim Werner, and Peter J. Knowles. A second order multiconfiguration SCF procedure with optimum convergence. J. Chem. Phys., (82)11:5053–5063, June 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J. Grant Hill, James A. Platts, and Hans Joachim Werner. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Phys. Chem. Chem. Phys., (8)35:4072–4078, 2006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

J Senekowitsch, S Carter, H J Werner, and P Rosmus. Vibrational radiative lifetimes in H₂Se and HCS-. Chem. Phys. Lett., (140)4:375–380, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S V ONeil, P Rosmus, D W Norcross, and H J Werner. Bound electronic states of HCl₂. J. Chem. Phys., (85)12:7232–7240, 1986. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL