Jürgen Gauss

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 26

Top Topics

Density Functional Theory

Helicobacter Pylori Infection

Energy Transfer

Transition Metal

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry. A

Journal of computational chemistry

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

Publications

Jonas Greiner, Ivan Gianni, Tommaso Nottoli, Filippo Lipparini, Janus J Eriksen, Jürgen Gauss
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces. Journal of chemical theory and computation 20 (11) (2024)
Jonas Greiner, Jürgen Gauss, Janus J Eriksen
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction. The journal of physical chemistry. A (2024)
Jonas Greiner, Jürgen Gauss, Janus J Eriksen
Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction. The journal of physical chemistry. A 128 (32) (2024)
Qian Wang, Dage Sundholm, Jürgen Gauss, Tommaso Nottoli, Filippo Lipparini, Shota Kino, Shusaku Ukai, Norihito Fukui, Hiroshi Shinokubo
Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole. Physical chemistry chemical physics : PCCP 26 (20) (2024)
Qian Wang, Dage Sundholm, Jürgen Gauss, Tommaso Nottoli, Filippo Lipparini, Shota Kino, Shusaku Ukai, Norihito Fukui, Hiroshi Shinokubo
Changing aromatic properties through stacking: the face-to-face dimer of Ni(II) bis(pentafluorophenyl)norcorrole. Physical chemistry chemical physics : PCCP (2024)
Laura Grazioli, Luca T Schleicher, Stella Stopkowicz, Jürgen Gauss
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. Journal of computational chemistry 45 (15) (2024)
Laura Grazioli, Luca T Schleicher, Stella Stopkowicz, Jürgen Gauss
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. Journal of computational chemistry 45 (15) (2024)
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, Jürgen Gauss, Lan Cheng
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules. Journal of chemical theory and computation (2024)
Jonas Greiner, Ivan Gianni, Tommaso Nottoli, Filippo Lipparini, Janus J Eriksen, Jürgen Gauss
MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces. Journal of chemical theory and computation (2024)
Laura Grazioli, Luca T Schleicher, Stella Stopkowicz, Jürgen Gauss
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. Journal of computational chemistry (2024)
Chaoqun Zhang, Filippo Lipparini, Stella Stopkowicz, Jürgen Gauss, Lan Cheng
Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules. Journal of chemical theory and computation 20 (2) (2024)
Laura Grazioli, Luca T Schleicher, Stella Stopkowicz, Jürgen Gauss
Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride. Journal of computational chemistry (2024)
Tereza Uhlířová, Davide Cianchino, Tommaso Nottoli, Filippo Lipparini, Jürgen Gauss
Cholesky Decomposition in Spin-Free Dirac-Coulomb Coupled-Cluster Calculations. The journal of physical chemistry. A (2024)
Jonas Greiner, Jürgen Gauss, Janus J Eriksen
Exploiting Non-Abelian Point-Group Symmetry to Estimate the Exact Ground-State Correlation Energy of Benzene in a Polarized Split-Valence Triple-Zeta Basis Set. The journal of physical chemistry letters (2024)
Florian Mast, Maximilian M Hielscher, Tom Wirtanen, Max Erichsen, Jürgen Gauss, Gregor Diezemann, Siegfried R Waldvogel
Choice of the Right Supporting Electrolyte in Electrochemical Reductions: A Principal Component Analysis. Journal of the American Chemical Society (2024)
Florian Mast, Maximilian M Hielscher, Tom Wirtanen, Max Erichsen, Jürgen Gauss, Gregor Diezemann, Siegfried R Waldvogel
Choice of the Right Supporting Electrolyte in Electrochemical Reductions: A Principal Component Analysis. Journal of the American Chemical Society 146 (22) (2024)
Daniel Witsch, Eileen Döring, Alexander A Breier, Jürgen Gauss, Thomas F Giesen, Guido W Fuchs
Ro-vibrational Spectrum of Linear Dialuminum Monoxide (Al 2 O) at 10 μm. The journal of physical chemistry. A (2023)
Mattia Melosso, Ningjing Jiang, Jürgen Gauss, Cristina Puzzarini
Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis. The Journal of chemical physics 158 (17) (2023)
Daniel Witsch, Eileen Döring, Alexander A Breier, Jürgen Gauss, Thomas F Giesen, Guido W Fuchs
Ro-vibrational Spectrum of Linear Dialuminum Monoxide (Al 2 O) at 10 μm. The journal of physical chemistry. A 127 (17) (2023)
Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Ursula Röthlisberger, Michele Cascella, Jürgen Gauss
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC. Journal of chemical theory and computation 18 (1) (2021)
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals. Journal of chemical theory and computation 17 (11) (2021)
Devin A Matthews, Lan Cheng, Michael E Harding, Filippo Lipparini, Stella Stopkowicz, Thomas-Christian Jagau, Péter G Szalay, Jürgen Gauss, John F Stanton
Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of chemical physics 152 (21) (2020)
Lan Cheng, Fan Wang, John F Stanton, Jürgen Gauss
Perturbative treatment of spin-orbit-coupling within spin-free exact two-component theory using equation-of-motion coupled-cluster methods. The Journal of chemical physics 148 (4) (2018)
Ken Schäfer, Marco Oestereich, Jürgen Gauss, Gregor Diezemann
Force probe simulations using a hybrid scheme with virtual sites. The Journal of chemical physics 147 (13) (2018)
Kaushik D Nanda, Anna I Krylov, Jürgen Gauss
Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory. The Journal of chemical physics 149 (14) (2018)
Ajith Perera, Jürgen Gauss, Prakash Verma, Jorge A Morales
Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions. The Journal of chemical physics 146 (16) (2018)