G. Rauhut

发表

Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: application to vibrational spectra.

Guntram Rauhut, Bernd Hartke, B. Hartke, 2009, The Journal of chemical physics.

Integral transformation with low‐order scaling for large local second‐order Møller–Plesset calculations

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner, 1998 .

Efficient calculation of potential energy surfaces for the generation of vibrational wave functions.

G. Rauhut, 2004, The Journal of chemical physics.

Fingerprints of delocalized transition states in quantum dynamics.

B. Hartke, G. Rauhut, H. F. von Horsten, 2006, The journal of physical chemistry. A.

Assignment of vibrational states within configuration interaction calculations.

G. Rauhut, Tina Mathea, 2020, The Journal of chemical physics.

High-Level Rovibrational Calculations on Ketenimine

Martin Tschöpe, G. Rauhut, Benjamin Schröder, 2021, Frontiers in Chemistry.

Anharmonic zero point vibrational energies: tipping the scales in accurate thermochemistry calculations?

G. Rauhut, K. Peterson, D. Feller, 2013, The Journal of chemical physics.

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory.

Guntram Rauhut, Hans-Joachim Werner, Gerald Knizia, 2009, The Journal of chemical physics.

Comparison of NMR Shieldings Calculated from Hartree−Fock and Density Functional Wave Functions Using Gauge-Including Atomic Orbitals

Guntram Rauhut, Peter Pulay, P. Pulay, 1996 .

Modeling localized electron pair correlation energies

P. Pulay, G. Rauhut, J. Boughton, 1995 .

Impact of local approximations on MP2 vibrational frequencies

G. Rauhut, H. Werner, F. Eckert, 1999 .

Modal optimisation within the time-independent eigenstate-free Raman wavefunction formalism

G. Rauhut, T. Petrenko, 2019, Molecular Physics.

Vibrational spectrum and gas-phase structure of disulfur dinitride (S2N2).

G. Rauhut, Xiaoqing Zeng, H. Beckers, 2014, Chemistry.

Azidoacetylene--interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations.

G. Rauhut, Xiaoqing Zeng, H. Beckers, 2013, Physical chemistry chemical physics : PCCP.

Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications

B. Hartke, G. Rauhut, J. Sielk, 2011 .

Anharmonic frequencies of [F, C, N, X] isomers (X = O, S) obtained from explicitly correlated coupled-cluster calculations

G. Rauhut, Verónica-María Rodríguez-Betancourtt, V.-M. Quezada-Navarro, 2011 .

Franck–Condon profiles in photodetachment-photoelectron spectra of and based on vibrational configuration interaction wavefunctions

G. Rauhut, J. Huh, R. Berger, 2010 .

A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane.

Guntram Rauhut, G. Rauhut, T. Petrenko, 2017, Journal of chemical theory and computation.

Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1← S0 vibronic absorption spectrum of formaldehyde.

G. Rauhut, T. Petrenko, 2020, The Journal of chemical physics.

Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.

G. Rauhut, H. Werner, T. Hrenar, 2005, Physical chemistry chemical physics : PCCP.

Erratum: “Toward large scale vibrational configuration interaction calculations” [J. Chem. Phys. 131, 124129 (2009)]

G. Rauhut, Michael Neff, 2009 .

Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory.

A. Mitrushchenkov, G. Rauhut, H. Stoll, 2018, Journal of chemical theory and computation.

Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n = 2—4.

G. Rauhut, H. Werner, M. Schuetz, 1998 .

Advances in vibrational configuration interaction theory ‐ part 2: Fast screening of the correlation space

G. Rauhut, T. Petrenko, Tina Mathea, 2021, J. Comput. Chem..

Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms

G. Rauhut, Tina Mathea, 2021, J. Comput. Chem..

Experimental and theoretical studies on the synthesis, spectroscopic data, and reactions of formyl azide.

G. Rauhut, J. Friedrich, K. Banert, 2012, Angewandte Chemie.

Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI).

G. Rauhut, Benjamin Schröder, B. Schröder, 2022, The Journal of chemical physics.

Quantum chemical rovibrational analysis of aminoborane and its isotopologues

G. Rauhut, M. Schneider, 2022, J. Comput. Chem..

Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic molecules.

Martin Tschöpe, G. Rauhut, Sebastian Erfort, 2020, The Journal of chemical physics.

The interplay of VSCF/VCI calculations and matrix-isolation IR spectroscopy – Mid infrared spectrum of CH3CH2F and CD3CD2F

K. Liedl, G. Rauhut, Maren Podewitz, 2020 .

Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues.

G. Rauhut, B. Ziegler, 2019, The journal of physical chemistry. A.

Tensor decomposition in potential energy surface representations.

G. Rauhut, L. Ostrowski, B. Ziegler, 2016, The Journal of chemical physics.

Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mössbauer spectroscopy and DFT calculations

S. Laschat, G. Rauhut, E. Roduner, 2010 .

Vibrational spectra obtained from high quality potential energy surfaces spanned by low level normal coordinates: application to CHFClI and CDFClI

P. Schwerdtfeger, G. Rauhut, Sandra Heislbetz, 2007 .

Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants

G. Rauhut, F. Eckert, 2000 .

Quantum Chemical Studies on the Reactivity of Electron-Rich Heterocycles: Benzofuroxans

G. Rauhut, F. Eckert, 1999 .

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

P. Meier, G. Rauhut, R. Peters, 2012, Molecules.

The vibrational spectra of furoxan and dichlorofuroxan: A comparative theoretical study using density functional theory and local electron correlation methods

G. Rauhut, H. Werner, 2003 .

Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis-trans isomerization of HOPO.

D. Tew, Martin Tschöpe, G. Rauhut, 2020, The Journal of chemical physics.

Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologues.

A. Császár, G. Rauhut, D. Kȩdziera, 2022, Physical chemistry chemical physics : PCCP.

FTIR measurements and quantum chemical calculations of ethylene adsorbed on CuNaY

G. Rauhut, H. Stoll, E. Roduner, 2002 .

A comparison of metallophilic attraction in (X–M–PH3)2(M = Cu, Ag, Au; X = H, Cl)

M. Schütz, G. Rauhut, H. Werner, 2002 .

Vibrational spectrum and photochemistry of phosphaketene HPCO.

G. Rauhut, Xiaoqing Zeng, H. Grützmacher, 2021, Physical chemistry chemical physics : PCCP.

Hydrogen-Atom Tunneling in Metaphosphorous Acid.

D. Tew, G. Rauhut, Xiaoqing Zeng, 2020, Chemistry.

Ethyne adsorbed on CuNaY zeolite: FTIR spectra and quantum chemical calculations

G. Rauhut, H. Stoll, E. Roduner, 2003 .

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields. [Erratum to document cited in CA122:199802]

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

Truncated borrelidin analogues: synthesis by sequential cross metathesis/olefination for the southern fragment and biological evaluation.

S. Laschat, G. Rauhut, U. Bilitewski, 2016, Organic & biomolecular chemistry.

A COMPUTATIONAL STUDY ON THE MECHANISM AND KINETICS OF THE PYROLYSIS OF 2-NITROPHENYL AZIDE

G. Rauhut, F. Eckert, 1999 .

Recent Advances in Computing Heteroatom-Rich Five- and Six-Membered Ring Systems

Guntram Rauhut, G. Rauhut, 2001 .

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes.

G. Rauhut, H. Stoll, J. van Slageren, 2017, The Journal of chemical physics.

Potential symmetry breaking, structure and definite vibrational assignment for azulene: Multiconfigurational and density functional results

Guntram Rauhut, Peter Pulay, Pawel M. Kozlowski, 1995 .

Chemoenzymatic Synthesis of the C3–C11‐Fragment of Borrelidin

S. Laschat, V. Urlacher, G. Rauhut, 2011 .

Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes.

G. Rauhut, E. Roduner, Lucia Dienberg, 2013, Physical chemistry chemical physics : PCCP.

Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.

Guntram Rauhut, Florian Pfeiffer, G. Rauhut, 2011, The journal of physical chemistry. A.

Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data

Guntram Rauhut, Michael Dolg, Hermann Stoll, 2005 .

Analytical energy gradients for local second-order Mo/ller–Plesset perturbation theory

Guntram Rauhut, Peter Pulay, Hans-Joachim Werner, 1998 .

Vibronic-spin-orbit coupling in 1,3,6,8-tetrachlorodibenzo-p-dioxin

V. G. Klimenko, G. Rauhut, E. A. Gastilovich, 2002 .

Excited electronic states and effect of vibronic-spin–orbit coupling on the radiative deactivation of the lowest triplet states of dioxins

V. G. Klimenko, G. Rauhut, E. A. Gastilovich, 2001 .

Toward an understanding of the furoxan-dinitrosoethylene equilibrium.

G. Rauhut, M. Schweizer, J. Stevens, 2001, Journal of the American Chemical Society.

A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methods

Timothy Clark, Thomas Steinke, Guntram Rauhut, 1993 .

Adsorption of dioxygen to copper in CuHY zeolite.

G. Rauhut, H. Stoll, E. Roduner, 2009, Physical chemistry chemical physics : PCCP.

Adsorption of Benzene to Copper in CuHY Zeolite

G. Rauhut, H. Stoll, E. Roduner, 2009 .

Parity-violation effects in the vibrational spectra of CHFClBr and CDFClBr

P. Schwerdtfeger, G. Rauhut, 2021 .

The Simplest, Isolable, Alkynyl Isocyanate HC≡CNCO: Synthesis and Characterization

G. Rauhut, Xiaoqing Zeng, Chao Song, 2019, Angewandte Chemie.

The Simplest but Isolable Alkynyl Isocyanate HC≡CNCO

G. Rauhut, Xiaoqing Zeng, Chao Song, 2019 .

Relativistic coupled-cluster study of the parity-violation energy shift of CHFClBr

P. Schwerdtfeger, G. Rauhut, C. Thierfelder, 2010 .

Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.

Guntram Rauhut, Vincenzo Barone, Peter Schwerdtfeger, 2006, The Journal of chemical physics.

Time-independent eigenstate-free calculation of vibronic spectra beyond the harmonic approximation.

Guntram Rauhut, G. Rauhut, T. Petrenko, 2015, The Journal of chemical physics.

Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenol.

G. Rauhut, H. Stoll, S. Santra, 2010, Physical chemistry chemical physics : PCCP.

Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan

Guntram Rauhut, Peter Pulay, Andrzej A. Jarzecki, 1997, J. Comput. Chem..

Combined ab initio and density functional study of ring chain tautomerism in benzofurazan‐1‐oxide

G. Rauhut, 1996 .

The natural atomic orbital point charge model for PM3: Multipole moments and molecular electrostatic potentials

Bernd Beck, Timothy Clark, Guntram Rauhut, 1994, J. Comput. Chem..

Anharmonic Franck-Condon Factors for the X̃(2)B1 ← X̃(1)A1 Photoionization of Ketene.

Guntram Rauhut, G. Rauhut, 2015, The journal of physical chemistry. A.

A Theoretical and Experimental Study of the Molecular Rearrangement of 5-Methyl-4-nitrobenzofuroxan

G. Rauhut, P. Steel, F. Eckert, 1999 .

Phosphorus Analogues of Methyl Nitrite CH3OPO and Nitromethane CH3PO2.

Guntram Rauhut, Xiaoqing Zeng, Chao Song, 2019, Angewandte Chemie.

Phosphorus Analogues of Methyl Nitrite and Nitromethane: CH 3 OPO and CH 3 PO 2

G. Rauhut, Xiaoqing Zeng, Chao Song, 2019, Angewandte Chemie.

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

Vibrational analysis of nitrosamine, a molecule with an almost constant potential along the inversion coordinate

Guntram Rauhut, G. Rauhut, Benjamin Ziegler, 2018, Molecular Physics.

Diazophosphane HPN2.

G. Rauhut, Xiaoqing Zeng, Wei-Fen Fang, 2022, Journal of the American Chemical Society.

The simplest alkynyl thiocyanate HCCSCN and its isomers.

G. Rauhut, Xiaoqing Zeng, Zhuang Wu, 2021, Chemical communications.

Photolysis of Carbonyl Diisocyanate: Generation of Isocyanatocarbonyl Nitrene and Diazomethanone.

G. Rauhut, Qifan Liu, Dingqing Li, 2016, Chemistry, an Asian journal.

Electron-transfer reactions : AM1 and ab initio studies on self-exchange in p-diaminobenzene systems

T. Clark, G. Rauhut, 1993 .

A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems.

Guntram Rauhut, G. Rauhut, T. Petrenko, 2017, The Journal of chemical physics.

Toward large scale vibrational configuration interaction calculations.

Guntram Rauhut, Michael Neff, G. Rauhut, 2009, The Journal of chemical physics.

Molecular orbital studies of electron-transfer reactions

T. Clark, G. Rauhut, 1994 .

Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n = 2−4

Guntram Rauhut, Hans-Joachim Werner, Martin Schütz, 1998 .

Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods.

Guntram Rauhut, Hans-Joachim Werner, G. Rauhut, 2007, The Journal of chemical physics.

Computational studies on 3-aza-Cope rearrangements: protonation-induced switch of mechanism in the reaction of vinylpropargylamine.

G. Rauhut, R. Winter, 2002, Chemistry.

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species.

P. Botschwina, G. Rauhut, R. Oswald, 2011, Physical chemistry chemical physics : PCCP.

A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential

G. Rauhut, Xiaoqing Zeng, Tina Mathea, 2022, Journal of Molecular Spectroscopy.

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations.

Martin Tschöpe, G. Rauhut, 2022, The Journal of chemical physics.

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes.

Guntram Rauhut, Daniel Kats, Hans-Joachim Werner, 2019, Physical chemistry chemical physics : PCCP.

Positioning of grid points for spanning potential energy surfaces-How much effort is really needed?

G. Rauhut, D. Born, M. Schneider, 2023, The Journal of chemical physics.

Double proton transfer reactions at the transition from a concerted to a stepwise mechanism: a comparative ab initio study

B. Hartke, G. Rauhut, Stefan Schweiger, 2005 .

Analysis and dynamics of unusual double proton transfer reactions based on the reaction path Hamiltonian

B. Hartke, G. Rauhut, Stefan Schweiger, 2004 .

Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactions

G. Rauhut, 2003 .

Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2-10.

Dominik Oschetzki, Guntram Rauhut, G. Rauhut, 2014, Physical chemistry chemical physics : PCCP.

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

Guntram Rauhut, G. Rauhut, Sandra Heislbetz, 2010, The Journal of chemical physics.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches.

Dominik Oschetzki, Guntram Rauhut, Florian Pfeiffer, 2015, The Journal of chemical physics.

Convergence of vibrational angular momentum terms within the Watson Hamiltonian.

Dominik Oschetzki, Guntram Rauhut, Michael Neff, 2011, The Journal of chemical physics.

Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr).

Guntram Rauhut, Johannes Kästner, Jan Meisner, 2019, The Journal of chemical physics.

Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations.

Guntram Rauhut, Raghunathan Ramakrishnan, R. Ramakrishnan, 2015, The Journal of chemical physics.

Plateau Reactions: Double Proton-Transfer Processes with Structureless Transition States

Guntram Rauhut, Stefan Schweiger, G. Rauhut, 2003 .

VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene.

G. Rauhut, T. Petrenko, Tina Mathea, 2021, The journal of physical chemistry. A.

Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride.

G. Rauhut, Xiaoqing Zeng, Bo Lu, 2023, The journal of physical chemistry letters.

Modeling of high-order terms in potential energy surface expansions using the reference-geometry Harris-Foulkes method.

Guntram Rauhut, Frederick R Manby, P. Meier, 2013, Physical chemistry chemical physics : PCCP.

Configuration selection as a route towards efficient vibrational configuration interaction calculations.

Guntram Rauhut, G. Rauhut, 2007, The Journal of chemical physics.

Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins

Guntram Rauhut, Peter Pulay, P. Pulay, 1995 .

Comparison of methods for calculating Franck–Condon factors beyond the harmonic approximation: how important are Duschinsky rotations?

Guntram Rauhut, P. Meier, G. Rauhut, 2015 .

Efficient generation of sum-of-products representations of high-dimensional potential energy surfaces based on multimode expansions.

Guntram Rauhut, Benjamin Ziegler, G. Rauhut, 2016, The Journal of chemical physics.

CONSIDERATIONS REGARDING THE LOCAL TREATMENT OF LAPLACE TRANSFORM MPPT

Guntram Rauhut, Peter Pulay, P. Pulay, 1996 .

Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations.

Dominik Oschetzki, Guntram Rauhut, Robert Berger, 2014, The Journal of chemical physics.

Multi-reference vibration correlation methods.

Guntram Rauhut, Florian Pfeiffer, G. Rauhut, 2014, The Journal of chemical physics.

Towards black-box calculations of tunneling splittings obtained from vibrational structure methods based on normal coordinates.

Guntram Rauhut, Michael Neff, G. Rauhut, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters

Michael Neff, Dominik Oschetzki, Yuriy Yudin, 2013, High Performance Computing in Science and Engineering.

Impact of local and density fitting approximations on harmonic vibrational frequencies.

Guntram Rauhut, Hans-Joachim Werner, G. Rauhut, 2006, The journal of physical chemistry. A.

A Comparison of Metallophilic Attraction in (X—M—PH3)2 (M: Cu, Ag, Au; X: H, Cl).

G. Rauhut, H. Werner, H. Stoll, 2002 .

Theoretical investigation of the water/corundum (0001) interface.

B. Schimmelpfennig, G. Rauhut, M. Flörsheimer, 2009, The Journal of chemical physics.

Potential Energy Surfaces of Unusual Double Proton Transfer Reactions

G. Rauhut, Stefan Schweiger, 2005 .

Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologue.

J. de Vos, G. Rauhut, B. Schröder, 2023, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

A combined variational and perturbational study on the vibrational spectrum of P2F4

Guntram Rauhut, G. Rauhut, Tomica Hrenar, 2008 .

Multi-level vibrational SCF calculations and FTIR measurements on furazan

Guntram Rauhut, Klaus Pflüger, G. Rauhut, 2005 .

Analytical energy gradients for local coupled-cluster methods

Guntram Rauhut, Hans-Joachim Werner, G. Rauhut, 2001 .

The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide.

J. Qin, Jun Li, J. S. Francisco, 2020, Angewandte Chemie.

The Triplet Hydroxyl Radical Complex of Phosphorus Monoxide

Jun Li, G. Rauhut, T. Trabelsi, 2020, Angewandte Chemie.

A Combined Semiempirical MO/Neural Net Technique for Estimating 13C Chemical Shifts

Timothy Clark, Guntram Rauhut, Andreas Breindl, 1995 .

Multicenter point charge model for high‐quality molecular electrostatic potentials from AM1 calculations

Timothy Clark, Guntram Rauhut, T. Clark, 1993, J. Comput. Chem..

Six-dimensional dynamics study of reactive and non reactive scattering of H(2) from Cu(111) using a chemically accurate potential energy surface.

C. Díaz, L. Broadbelt, M. Bauer, 2010, Physical chemistry chemical physics : PCCP.

Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.

G. Rauhut, H. Werner, T. Hrenar, 2005, Physical chemistry chemical physics : PCCP.

Identification and Photochemistry of the Mercaptomethyl Radical.

G. Rauhut, Xiaoqing Zeng, Zhuang Wu, 2023, The journal of physical chemistry letters.

From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra

G. Rauhut, Benjamin Schröder, 2024, The journal of physical chemistry letters.