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Fourier transform microwave spectroscopy of the ¹³C- and ¹⁸O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, Yasuki Endo

J. Chem. Phys. 160, 214311 (2024)

https://doi.org/10.1063/5.0204891

Published: June 2024

View articletitled, Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

Journal Articles

A quantum trajectory picture of single photon absorption and energy transport in photosystem II

Robert L. Cook, Liwen Ko, K. Birgitta Whaley

J. Chem. Phys. 159, 134108 (2023)

https://doi.org/10.1063/5.0168631

Published: October 2023

View articletitled, A quantum trajectory picture of single photon absorption and energy transport in photosystem II

Journal Articles

A bosonic perspective on the classical mapping of fermionic quantum dynamics

Jing Sun, Sudip Sasmal, Oriol Vendrell

J. Chem. Phys. 155, 134110 (2021)

https://doi.org/10.1063/5.0066740

Published: October 2021

View articletitled, A bosonic perspective on the classical mapping of fermionic quantum dynamics

Includes: Supplementary data

Journal Articles

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Linyao Zhang, Yinan Shu, Shaozeng Sun, Donald G. Truhlar

J. Chem. Phys. 154, 094310 (2021)

https://doi.org/10.1063/5.0037878

Published: March 2021

View articletitled, Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Includes: Supplementary data

Journal Articles

Nuclear quantum effects in state-selective scattering from ring polymer molecular dynamics

Adrien Marjollet, Ralph Welsch

J. Chem. Phys. 152, 194113 (2020)

https://doi.org/10.1063/5.0004179

Published: May 2020

View articletitled, Nuclear quantum effects in state-selective scattering from ring polymer molecular dynamics

Journal Articles

New global potential energy surfaces of the ground ³A′ and ³A″ states of the O(³P) + H₂ system

Alexandre Zanchet, Marta Menéndez, Pablo G. Jambrina, F. Javier Aoiz

J. Chem. Phys. 151, 094307 (2019)

https://doi.org/10.1063/1.5111844

Published: September 2019

View articletitled, New global potential energy surfaces of the ground 3A′ and 3A″ states of the O(3P) + H2 system

Includes: Supplementary data

Journal Articles

A new perspective for nonadiabatic dynamics with phase space mapping models

Xin He, Jian Liu

J. Chem. Phys. 151, 024105 (2019)

https://doi.org/10.1063/1.5108736

Published: July 2019

View articletitled, A new perspective for nonadiabatic dynamics with phase space mapping models

Journal Articles

Nonthermal rate constants for CH 4 * + X → CH₃ + HX, X = H, O, OH, and O₂

Ahren W. Jasper, Raghu Sivaramakrishnan, Stephen J. Klippenstein

J. Chem. Phys. 150, 114112 (2019)

https://doi.org/10.1063/1.5090394

Published: March 2019

View articletitled, Nonthermal rate constants for CH 4 * + X → CH3 + HX, X = H, O, OH, and O2

Journal Articles

An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations

Lin Qin, Christoph Dellago, Ernst Kozeschnik

J. Chem. Phys. 150, 094114 (2019)

https://doi.org/10.1063/1.5080933

Published: March 2019

View articletitled, An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations

Includes: Supplementary data

Journal Articles

Accurate potential energy surface of H₂S⁺(X²A″) via extrapolation to the complete basis set limit and its use in dynamics study of S + ( D 2 ) + H 2 ( X 1 Σ g + ) reaction

Lulu Zhang, Shoubao Gao, Qingtian Meng, Jie Pan, Yuzhi Song

J. Chem. Phys. 149, 154303 (2018)

https://doi.org/10.1063/1.5046315

Published: October 2018

View articletitled, Accurate potential energy surface of H2S+(X2A″) via extrapolation to the complete basis set limit and its use in dynamics study of S + ( D 2 ) + H 2 ( X 1 Σ g + ) reaction

Includes: Supplementary data

Journal Articles

The C(³P) + NO(X²Π) → O(³P) + CN(X²Σ⁺), N(²D)/N(⁴S) + CO(X¹Σ⁺) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Debasish Koner, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 149, 094305 (2018)

https://doi.org/10.1063/1.5046906

Published: September 2018

View articletitled, The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Includes: Supplementary data

Journal Articles

Quantum dynamics calculations reveal temperature independence of kinetic isotope effect of the OH + HBr/DBr reaction

Yuping Wang, Dunyou Wang

J. Chem. Phys. 149, 034302 (2018)

https://doi.org/10.1063/1.5037542

Published: July 2018

View articletitled, Quantum dynamics calculations reveal temperature independence of kinetic isotope effect of the OH + HBr/DBr reaction

Includes: Supplementary data

Journal Articles

Dissociation cross section for high energy O₂–O₂ collisions

T. K. Mankodi, U. V. Bhandarkar, B. P. Puranik

J. Chem. Phys. 148, 144305 (2018)

https://doi.org/10.1063/1.5020125

Published: April 2018

View articletitled, Dissociation cross section for high energy O2–O2 collisions

Includes: Supplementary data

Journal Articles

Vibrational energy transfer and dissociation in O₂–N₂ collisions at hyperthermal temperatures

Daniil A. Andrienko, Iain D. Boyd

J. Chem. Phys. 148, 084309 (2018)

https://doi.org/10.1063/1.5007069

Published: February 2018

View articletitled, Vibrational energy transfer and dissociation in O2–N2 collisions at hyperthermal temperatures

Journal Articles

Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N₂–N₂ system

R. L. Macdonald, R. L. Jaffe, D. W. Schwenke, M. Panesi

J. Chem. Phys. 148, 054309 (2018)

https://doi.org/10.1063/1.5011331

Published: February 2018

View articletitled, Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N2–N2 system

Journal Articles

Quasi-classical approaches to vibronic spectra revisited

Sven Karsten, Sergei D. Ivanov, Sergey I. Bokarev, Oliver Kühn

J. Chem. Phys. 148, 102337 (2018)

https://doi.org/10.1063/1.5011764

Published: January 2018

View articletitled, Quasi-classical approaches to vibronic spectra revisited

Includes: Supplementary data

Journal Articles

A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO₂ molecules

Ramon S. da Silva, Juan D. Garrido, Maikel Y. Ballester

J. Chem. Phys. 147, 084308 (2017)

https://doi.org/10.1063/1.4991699

Published: August 2017

View articletitled, A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO2 molecules

Includes: Supplementary data

Journal Articles

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows

T. K. Mankodi, U. V. Bhandarkar, B. P. Puranik

J. Chem. Phys. 147, 084305 (2017)

https://doi.org/10.1063/1.4993307

Published: August 2017

View articletitled, An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows

Includes: Supplementary data

Journal Articles

Non-adiabatic effects in F + CHD₃ reactive scattering

Juliana Palma, Uwe Manthe

J. Chem. Phys. 146, 214117 (2017)

https://doi.org/10.1063/1.4984593

Published: June 2017

View articletitled, Non-adiabatic effects in F + CHD3 reactive scattering

Journal Articles

Mode-specific multi-channel dynamics of the F⁻ + CHD₂Cl reaction on a global ab initio potential energy surface

István Szabó, Gábor Czakó

J. Chem. Phys. 145, 134303 (2016)

https://doi.org/10.1063/1.4963664

Published: October 2016

View articletitled, Mode-specific multi-channel dynamics of the F− + CHD2Cl reaction on a global ab initio potential energy surface

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Fourier transform microwave spectroscopy of the ¹³C- and ¹⁸O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells

A quantum trajectory picture of single photon absorption and energy transport in photosystem II

A bosonic perspective on the classical mapping of fermionic quantum dynamics

Direct coherent switching with decay of mixing for intersystem crossing dynamics of thioformaldehyde: The effect of decoherence

Nuclear quantum effects in state-selective scattering from ring polymer molecular dynamics

New global potential energy surfaces of the ground ³A′ and ³A″ states of the O(³P) + H₂ system

A new perspective for nonadiabatic dynamics with phase space mapping models

Nonthermal rate constants for CH 4 * + X → CH₃ + HX, X = H, O, OH, and O₂

An efficient method to reconstruct free energy profiles for diffusive processes in transition interface sampling and forward flux sampling simulations

Accurate potential energy surface of H₂S⁺(X²A″) via extrapolation to the complete basis set limit and its use in dynamics study of S + ( D 2 ) + H 2 ( X 1 Σ g + ) reaction

The C(³P) + NO(X²Π) → O(³P) + CN(X²Σ⁺), N(²D)/N(⁴S) + CO(X¹Σ⁺) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Quantum dynamics calculations reveal temperature independence of kinetic isotope effect of the OH + HBr/DBr reaction

Dissociation cross section for high energy O₂–O₂ collisions

Vibrational energy transfer and dissociation in O₂–N₂ collisions at hyperthermal temperatures

Construction of a coarse-grain quasi-classical trajectory method. I. Theory and application to N₂–N₂ system

Quasi-classical approaches to vibronic spectra revisited

A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO₂ molecules

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows

Non-adiabatic effects in F + CHD₃ reactive scattering

Mode-specific multi-channel dynamics of the F⁻ + CHD₂Cl reaction on a global ab initio potential energy surface

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