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Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

The Journal of chemical physics, 2019-07, Vol.151 (4), p.045102-045102

2019

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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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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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Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

Journal of chemical theory and computation, 2010-08, Vol.6 (8), p.2339-2347

2010

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Communication: The absolute shielding scales of oxygen and sulfur revisited

The Journal of chemical physics, 2015-03, Vol.142 (9), p.091102-091102

2015

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W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

The Journal of chemical physics, 2004-03, Vol.120 (9), p.4129-4141

2004

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Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions

The Journal of chemical physics, 2017-04, Vol.146 (16), p.164104-164104

2017

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A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches

Journal of chemical theory and computation, 2013-06, Vol.9 (6), p.2639-2653

2013

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On the convergence of perturbative coupled cluster triples expansions: error cancellations in the CCSD(T) model and the importance of amplitude relaxation

The Journal of chemical physics, 2015-01, Vol.142 (1), p.014102-014102

2015

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Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

The Journal of chemical physics, 2016-05, Vol.144 (19), p.194102-194102

2016

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Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

The Journal of chemical physics, 2015-06, Vol.142 (22), p.224309-224309

2015

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Calculation of Electronic g-Tensors using Coupled Cluster Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-10, Vol.113 (43), p.11541-11549

2009

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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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Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach

The Journal of chemical physics, 2013-08, Vol.139 (5), p.054105-054105

2013

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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Journal of chemical theory and computation, 2022-01, Vol.18 (1), p.13-24

2022

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A sequential transformation approach to the internally contracted multireference coupled cluster method

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204108-204108-11

2012

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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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Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

Molecular physics, 2005-08, Vol.103 (15-16), p.2109-2115

2005

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Spectroscopic Detection and Structure of Hydroxidooxidosulfur (HOSO) Radical, An Important Intermediate in the Chemistry of Sulfur-Bearing Compounds

The journal of physical chemistry letters, 2013-12, Vol.4 (23), p.4074-4079

2013

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Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

Journal of chemical theory and computation, 2018-09, Vol.14 (9), p.4928-4937

2018

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Equation-of-motion coupled cluster perturbation theory revisited

The Journal of chemical physics, 2014-05, Vol.140 (17), p.174114-174114

2014

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Perturbative triples corrections in state-specific multireference coupled cluster theory

The Journal of chemical physics, 2010-02, Vol.132 (7), p.074107-074107

2010

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Mechanical unfolding pathway of a model β-peptide foldamer

The Journal of chemical physics, 2015-05, Vol.142 (20), p.204901-204901

2015

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Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

The Journal of chemical physics, 2006-10, Vol.125 (14), p.144111-144111

2006

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Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

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

State-specific multireference coupled-cluster theory

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

Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

Communication: The absolute shielding scales of oxygen and sulfur revisited

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

Benchmark coupled-cluster g-tensor calculations with full inclusion of the two-particle spin-orbit contributions

A Non-antisymmetric Tensor Contraction Engine for the Automated Implementation of Spin-Adapted Coupled Cluster Approaches

On the convergence of perturbative coupled cluster triples expansions: error cancellations in the CCSD(T) model and the importance of amplitude relaxation

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions

Relativistic coupled-cluster calculations on XeF6: Delicate interplay between electron-correlation and basis-set effects

Calculation of Electronic g-Tensors using Coupled Cluster Theory

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

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach

Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

A sequential transformation approach to the internally contracted multireference coupled cluster method

Laboratory measurements and astronomical search for the HSO radical

Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

Spectroscopic Detection and Structure of Hydroxidooxidosulfur (HOSO) Radical, An Important Intermediate in the Chemistry of Sulfur-Bearing Compounds

Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment

Equation-of-motion coupled cluster perturbation theory revisited

Perturbative triples corrections in state-specific multireference coupled cluster theory

Mechanical unfolding pathway of a model β-peptide foldamer

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

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