Guntram Rauhut (G Rauhut)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 28

Top Topics

Molecular Dynamics Simulations

Endoplasmic Reticulum

Single Molecule

Helicobacter Pylori

Top Venues

The Journal of chemical physics

The journal of physical chemistry letters

Journal of computational chemistry

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Benjamin Schröder, Guntram Rauhut
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. The journal of physical chemistry letters 15 (11) (2024)
Benjamin Schröder, Guntram Rauhut
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. The journal of physical chemistry letters 15 (11) (2024)
Benjamin Schröder, Guntram Rauhut
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. The journal of physical chemistry letters (2024)
Benjamin Schröder, Guntram Rauhut
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra. The journal of physical chemistry letters 15 (11) (2024)
Junjie Jiang, Bo Lu, Bifeng Zhu, Xiaolong Li, Guntram Rauhut, Xiaoqing Zeng
Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride. The journal of physical chemistry letters (2023)
Moritz Schneider, Daniel Born, Johannes Karwounopoulos, Guntram Rauhut
Positioning of grid points for spanning potential energy surfaces-How much effort is really needed? The Journal of chemical physics 158 (14) (2023)
Junjie Jiang, Bo Lu, Bifeng Zhu, Xiaolong Li, Guntram Rauhut, Xiaoqing Zeng
Hydrogen-Bonded π Complexes between Phosphaethyne and Hydrogen Chloride. The journal of physical chemistry letters 14 (18) (2023)
Xin Shao, Zhuang Wu, Li-Na Wang, Guntram Rauhut, Xiaoqing Zeng
Identification and Photochemistry of the Mercaptomethyl Radical. The journal of physical chemistry letters (2023)
Benjamin Schröder, Guntram Rauhut
Comparison of body definitions for incremental vibrational configuration interaction theory (iVCI). The Journal of chemical physics 156 (17) (2022)
Bifeng Zhu, Junjie Jiang, Bo Lu, Xiaolong Li, Xin Jiang, Guntram Rauhut, Xiaoqing Zeng
Phosphenic isocyanate (O 2 PNCO): gas-phase generation, characterization, and photodecomposition reactions. Chemical communications (Cambridge, England) 58 (76) (2022)
Moritz Schneider, Guntram Rauhut
Quantum chemical rovibrational analysis of aminoborane and its isotopologues. Journal of computational chemistry (2022)
Bo Lu, Xin Shao, Xin Jiang, Lina Wang, Junfei Xue, Guntram Rauhut, Gengwen Tan, Wei Fang, Xiaoqing Zeng
Diazophosphane HPN 2 . Journal of the American Chemical Society 144 (48) (2022)
Martin Tschöpe, Guntram Rauhut
Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations. The Journal of chemical physics 157 (23) (2022)
Dariusz Kedziera, Guntram Rauhut, Attila G Császár
Structure, energetics, and spectroscopy of the chromophores of HHe+n, H 2 He+n, and He+n clusters and their deuterated isotopologues. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Tina Mathea, Guntram Rauhut
Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum terms. Journal of computational chemistry 42 (32) (2021)
Weiyu Qian, Bo Lu, Gengwen Tan, Guntram Rauhut, Hansjörg Grützmacher, Xiaoqing Zeng
Vibrational spectrum and photochemistry of phosphaketene HPCO. Physical chemistry chemical physics : PCCP 23 (35) (2021)
Tina Mathea, Taras Petrenko, Guntram Rauhut
VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene. The journal of physical chemistry. A 125 (4) (2021)
Tina Mathea, Taras Petrenko, Guntram Rauhut
Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation space. Journal of computational chemistry 43 (1) (2021)
Jan Meisner, Philipp P Hallmen, Johannes Karwounopoulos, Guntram Rauhut
Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr). The Journal of chemical physics 150 (8) (2019)
Benjamin Ziegler, Guntram Rauhut
Accurate Vibrational Configuration Interaction Calculations on Diborane and Its Isotopologues. The journal of physical chemistry. A 123 (15) (2019)
Benjamin Ziegler, Guntram Rauhut
Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules. Journal of chemical theory and computation 15 (7) (2019)
Taras Petrenko, Guntram Rauhut
Refined analysis of the X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan. The Journal of chemical physics 148 (5) (2018)
Taras Petrenko, Guntram Rauhut
A new efficient method for the calculation of interior eigenpairs and its application to vibrational structure problems. The Journal of chemical physics 146 (12) (2018)
Benjamin Ziegler, Guntram Rauhut
Rigorous use of symmetry within the construction of multidimensional potential energy surfaces. The Journal of chemical physics 149 (16) (2018)
P P Hallmen, C Köppl, Guntram Rauhut, H Stoll, Joris van Slageren
Fast and reliable ab initio calculation of crystal field splittings in lanthanide complexes. The Journal of chemical physics 147 (16) (2018)
Philipp P Hallmen, Guntram Rauhut, H Stoll, A O Mitrushchenkov, J van Slageren
Crystal Field Splittings in Lanthanide Complexes: Inclusion of Correlation Effects beyond Second Order Perturbation Theory. Journal of chemical theory and computation 14 (8) (2018)
Taras Petrenko, Guntram Rauhut
A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of Difluoromethane. Journal of chemical theory and computation 13 (11) (2017)
Peng Zhang, Mauro Perfetti, Michal Kern, Philipp P Hallmen, Liviu Ungur, Samuel Lenz, Mark R Ringenberg, Wolfgang Frey, Hermann Stoll, Guntram Rauhut, Joris van Slageren
Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes. Chemical science 9 (5) (2017)