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Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

The Journal of chemical physics, 2019-07, Vol.151 (1), p.014110-014110

2019

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Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084122-084122

2022

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Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l‑C3H+, HC3H+, and c‑C3H2 +: Structures, Isomers, and the Influence of Ne-Tagging

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (37), p.8053-8062

2019

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Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.696-709

2017

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Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

The Journal of chemical physics, 2023-05, Vol.158 (17)

2023

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Coupled-cluster theory for atoms and molecules in strong magnetic fields

The Journal of chemical physics, 2015-08, Vol.143 (7), p.074110-074110

2015

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Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

International reviews in physical chemistry, 2010-04, Vol.29 (2), p.273-367

2010

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Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

The Journal of chemical physics, 2015-07, Vol.143 (1), p.011101-011101

2015

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Choice of the Right Supporting Electrolyte in Electrochemical Reductions: A Principal Component Analysis

Journal of the American Chemical Society, 2024-06, Vol.146 (22), p.15119-15129

2024

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Analytic energy derivatives in relativistic quantum chemistry

International journal of quantum chemistry, 2014-09, Vol.114 (17), p.1108-1127

2014

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Determining Factors for the Unfolding Pathway of Peptides, Peptoids, and Peptidic Foldamers

The journal of physical chemistry. B, 2016-10, Vol.120 (40), p.10433-10441

2016

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Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

The Journal of chemical physics, 2004-11, Vol.121 (19), p.9257-9269

2004

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Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

The Journal of chemical physics, 2013-01, Vol.138 (2), p.024111-024111

2013

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Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

The Journal of chemical physics, 2019-05, Vol.150 (20), p.204115-204115

2019

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Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory

The Journal of chemical physics, 2018-10, Vol.149 (14), p.141101-141101

2018

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Reinhart Ahlrichs (1940–2016)

Angewandte Chemie (International ed.), 2017-01, Vol.56 (1), p.37-38

International ed. in English, 2017

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Ro-vibrational Spectrum of Linear Dialuminum Monoxide (Al2O) at 10 μm

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-05, Vol.127 (17), p.3824-3831

2023

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Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104102-104102

2014

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Exotic SiO2H2 Isomers: Theory and Experiment Working in Harmony

The journal of physical chemistry letters, 2016-05, Vol.7 (10), p.1895-1900

2016

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Analytic second derivatives for the spin-free exact two-component theory

The Journal of chemical physics, 2011-12, Vol.135 (24), p.244104-244104-8

2011

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Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

Journal of chemical theory and computation, 2008-01, Vol.4 (1), p.64-74

2008

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The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

The Journal of chemical physics, 2022-04, Vol.156 (14), p.144307-144307

2022

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Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers

Biochemical and biophysical research communications, 2018-03, Vol.498 (2), p.327-333

2018

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Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz

The Journal of chemical physics, 2008-11, Vol.129 (19), p.194106-194106-6

2008

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High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

The Journal of chemical physics, 2008-03, Vol.128 (11), p.114111-114111-15

2008

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Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

Computation of NMR shieldings at the CASSCF level using gauge-including atomic orbitals and Cholesky decomposition

Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l‑C3H+, HC3H+, and c‑C3H2 +: Structures, Isomers, and the Influence of Ne-Tagging

Importance of Triples Contributions to NMR Spin–Spin Coupling Constants Computed at the CC3 and CCSDT Levels

Hyperfine-resolved spectra of HDS together with a global ro-vibrational analysis

Coupled-cluster theory for atoms and molecules in strong magnetic fields

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

Communication: spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme

Choice of the Right Supporting Electrolyte in Electrochemical Reductions: A Principal Component Analysis

Analytic energy derivatives in relativistic quantum chemistry

Determining Factors for the Unfolding Pathway of Peptides, Peptoids, and Peptidic Foldamers

Calculation of excited-state properties using general coupled-cluster and configuration-interaction models

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

Analytic evaluation of first-order properties within the mean-field variant of spin-free exact two-component theory

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory

Reinhart Ahlrichs (1940–2016)

Ro-vibrational Spectrum of Linear Dialuminum Monoxide (Al2O) at 10 μm

Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: evaluation of first-order electrical properties

Exotic SiO2H2 Isomers: Theory and Experiment Working in Harmony

Analytic second derivatives for the spin-free exact two-component theory

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

The He–H3+ complex. I. Vibration-rotation-tunneling states and transition probabilities

Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers

Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

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