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The Grignard Reaction – Unraveling a Chemical Puzzle

Journal of the American Chemical Society, 2020-02, Vol.142 (6), p.2984-2994

2020

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

Journal of the American Chemical Society, 2024-05, Vol.146 (22), p.15119-15129

2024

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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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Reinhart Ahlrichs (1940–2016)

Angewandte Chemie International Edition, 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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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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Comparative Study of the Mechanical Unfolding Pathways of α- and β‑Peptides

The journal of physical chemistry. B, 2015-07, Vol.119 (26), p.8313-8320

2015

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Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

Angewandte Chemie International Edition, 2018-11, Vol.57 (48), p.15822-15826

International ed. in English, 2018

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State-specific multireference coupled-cluster theory

Wiley interdisciplinary reviews. Computational molecular science, 2013-03, Vol.3 (2), p.176-197

2013

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The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations

The Journal of chemical physics, 2008-01, Vol.128 (3), p.034305-034305

2008

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Laboratory measurements and astronomical search for the HSO radical

Astronomy and astrophysics (Berlin), 2016-07, Vol.591, p.A126

2016

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Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05, Vol.123 (19), p.4168-4177

2019

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Cyclic SiS2: A New Perspective on the Walsh Rules

Angewandte Chemie International Edition, 2012-04, Vol.51 (15), p.3695-3698

International ed. in English, 2012

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Reversible Hydrogen Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene-Catenanes

The journal of physical chemistry. B, 2011-05, Vol.115 (20), p.6445-6454

2011

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THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS

The Astrophysical journal, 2015-06, Vol.806 (1), p.1-6

2015

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The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

The Journal of chemical physics, 2015-03, Vol.142 (12)

2015

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Helical Packing of Discotic Hexaphenyl Hexa-peri-hexabenzocoronenes: Theory and Experiment

The journal of physical chemistry. B, 2007-07, Vol.111 (26), p.7481-7487

2007

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Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v4 = 1 States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-02, Vol.115 (4), p.453-459

2011

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Characterization of cis- and trans-HSSOH via Rotational Spectroscopy and Quantum-Chemical Calculations

Inorganic chemistry, 2009-03, Vol.48 (5), p.2269-2272

2009

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Reinhart Ahlrichs (1940–2016)

Angewandte Chemie, 2017-01, Vol.129 (1), p.37-38

2017

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Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3

The Journal of chemical physics, 2002-03, Vol.116 (12), p.4773-4776

Gauss, Jürgen

2002

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Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride

Journal of computational chemistry, 2024-06, Vol.45 (15), p.1215-1223

2024

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Incremental treatments of the full configuration interaction problem

Wiley interdisciplinary reviews. Computational molecular science, 2021-09, Vol.11 (5), p.e1525-n/a

2021

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Cyclisches SiS2 - die Walsh-Regeln in neuem Licht

Angewandte Chemie, 2012-04, Vol.124 (15), p.3755-3758

2012

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The Grignard Reaction – Unraveling a Chemical Puzzle

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

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

Reinhart Ahlrichs (1940–2016)

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

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

Comparative Study of the Mechanical Unfolding Pathways of α- and β‑Peptides

Unveiling the Sulfur–Sulfur Bridge: Accurate Structural and Energetic Characterization of a Homochalcogen Intermolecular Bond

State-specific multireference coupled-cluster theory

The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations

Laboratory measurements and astronomical search for the HSO radical

Infrared Spectroscopy of Disilicon-Carbide, Si2C: The ν3 Fundamental Band

Cyclic SiS2: A New Perspective on the Walsh Rules

Reversible Hydrogen Bond Network Dynamics: Molecular Dynamics Simulations of Calix[4]arene-Catenanes

THE HYPERFINE STRUCTURE OF THE ROTATIONAL SPECTRUM OF HDO AND ITS EXTENSION TO THE THz REGION: ACCURATE REST FREQUENCIES AND SPECTROSCOPIC PARAMETERS FOR ASTROPHYSICAL OBSERVATIONS

The hyperfine structure in the rotational spectra of D217O and HD17O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

Helical Packing of Discotic Hexaphenyl Hexa-peri-hexabenzocoronenes: Theory and Experiment

Microwave, High-Resolution Infrared, and Quantum Chemical Investigations of CHBrF2: Ground and v4 = 1 States

Characterization of cis- and trans-HSSOH via Rotational Spectroscopy and Quantum-Chemical Calculations

Reinhart Ahlrichs (1940–2016)

Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N2, N2O, and O3

Theoretical prediction of closed-shell paramagnetism for scandium and yttrium hydride

Incremental treatments of the full configuration interaction problem

Cyclisches SiS2 - die Walsh-Regeln in neuem Licht

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