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Coupled-cluster techniques for computational chemistry: The CFOUR program package

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214108-214108

2020

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Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064108-064108

2015

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Quantifying Hydrogen‐Bond Populations in Dimethyl Sulfoxide/Water Mixtures

Angewandte Chemie (International ed.), 2017-09, Vol.56 (38), p.11375-11379

International ed. in English, 2017

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On the vibronic level structure in the NO3 radical. I. The ground electronic state

The Journal of chemical physics, 2007-04, Vol.126 (13), p.134309-134309

Stanton, John F

2007

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Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1044-1056

2017

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Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations

The journal of physical chemistry letters, 2020-03, Vol.11 (6), p.2074-2078

2020

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High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

The Journal of chemical physics, 2017-10, Vol.147 (15), p.152704-152704

2017

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Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?

The journal of physical chemistry letters, 2015-11, Vol.6 (22), p.4532-4540

2015

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Probing the Exit Channel of the OH + CH3OH → H2O + CH3O Reaction by Photodetachment of CH3O–(H2O)

The journal of physical chemistry letters, 2022-01, Vol.13 (1), p.142-148

2022

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Accelerating the convergence of higher-order coupled cluster methods

The Journal of chemical physics, 2015-11, Vol.143 (20), p.204103-204103

2015

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Ab Initio Thermal Rate Calculations of HO + HO = O(3P) + H2O Reaction and Isotopologues

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2678-2686

2013

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Coupled-cluster methods including noniterative corrections for quadruple excitations

The Journal of chemical physics, 2005-08, Vol.123 (5), p.054101-054101

2005

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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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On the vibronic level structure in the NO3 radical: II. Adiabatic calculation of the infrared spectrum

Molecular physics, 2009-04, Vol.107 (8-12), p.1059-1075

F. Stanton, John

2009

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Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

The Journal of chemical physics, 2023-01, Vol.158 (4), p.044301-044301

2023

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Connections between the accuracy of rotational constants and equilibrium molecular structures

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (3), p.1421-1429

2023

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The Reaction of HO2 and CH3O2: CH3OOH Formed from the Singlet Electronic State Surface

Atmosphere, 2022-09, Vol.13 (9), p.1397

2022

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Spontaneous and Selective Formation of HSNO, a Crucial Intermediate Linking H2S and Nitroso Chemistries

Journal of the American Chemical Society, 2016-09, Vol.138 (36), p.11441-11444

2016

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Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2 → H2O + H and Isotopologues

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-05, Vol.115 (20), p.5118-5126

2011

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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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HEAT: High accuracy extrapolated ab initio thermochemistry

The Journal of chemical physics, 2004-12, Vol.121 (23), p.11599-11613

2004

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The Simplest Criegee Intermediate (H2CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning

The journal of physical chemistry letters, 2013-12, Vol.4 (23), p.4133-4139

2013

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Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-06, Vol.121 (24), p.4658-4677

2017

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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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Structural and Thermodynamic Analysis of a Three-Component Assembly Forming ortho-Iminophenylboronate Esters

Journal of organic chemistry, 2016-09, Vol.81 (18), p.8319-8330

2016

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Coupled-cluster techniques for computational chemistry: The CFOUR program package

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

Quantifying Hydrogen‐Bond Populations in Dimethyl Sulfoxide/Water Mixtures

On the vibronic level structure in the NO3 radical. I. The ground electronic state

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Decoherence in Molecular Electron Spin Qubits: Insights from Quantum Many-Body Simulations

High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?

Probing the Exit Channel of the OH + CH3OH → H2O + CH3O Reaction by Photodetachment of CH3O–(H2O)

Accelerating the convergence of higher-order coupled cluster methods

Ab Initio Thermal Rate Calculations of HO + HO = O(3P) + H2O Reaction and Isotopologues

Coupled-cluster methods including noniterative corrections for quadruple excitations

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

On the vibronic level structure in the NO3 radical: II. Adiabatic calculation of the infrared spectrum

Vibrationally excited states of 1H- and 2H-1,2,3-triazole isotopologues analyzed by millimeter-wave and high-resolution infrared spectroscopy with approximate state-specific quartic distortion constants

Connections between the accuracy of rotational constants and equilibrium molecular structures

The Reaction of HO2 and CH3O2: CH3OOH Formed from the Singlet Electronic State Surface

Spontaneous and Selective Formation of HSNO, a Crucial Intermediate Linking H2S and Nitroso Chemistries

Ab Initio Reaction Rate Constants Computed Using Semiclassical Transition-State Theory: HO + H2 → H2O + H and Isotopologues

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

HEAT: High accuracy extrapolated ab initio thermochemistry

The Simplest Criegee Intermediate (H2CO–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning

Thermal Decomposition of Potential Ester Biofuels. Part I: Methyl Acetate and Methyl Butanoate

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

Structural and Thermodynamic Analysis of a Three-Component Assembly Forming ortho-Iminophenylboronate Esters

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