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Journal Articles

Ab initio molecular dynamics study of dissociative adsorption of H₂ on defective graphene-supported Cu₁₉ cluster

Naigui Liu, Delu Gao, Dunyou Wang

Chin. J. Chem. Phys. 36, 747–754 (2023)

https://doi.org/10.1063/1674-0068/cjcp2211168

Published: December 2023

View articletitled, Ab initio molecular dynamics study of dissociative adsorption of H2 on defective graphene-supported Cu19 cluster

Journal Articles

Quantum dynamics study of OH⁻+CH₃I reaction: Reaction probability, integral cross section, and energy efficacy

Shenyan Rao, Dunyou Wang

Chin. J. Chem. Phys. 36, 169 (2023)

https://doi.org/10.1063/1674-0068/cjcp2203054

Published: April 2023

View articletitled, Quantum dynamics study of OH−+CH3I reaction: Reaction probability, integral cross section, and energy efficacy

Journal Articles

Predicting atomic-level reaction mechanisms for S_N2 reactions via machine learning

Fanbin Meng, Yan Li, Dunyou Wang

J. Chem. Phys. 155, 224111 (2021)

https://doi.org/10.1063/5.0074422

Published: December 2021

View articletitled, Predicting atomic-level reaction mechanisms for SN2 reactions via machine learning

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

Investigation of the CH₃Cl + CN⁻ reaction in water: Multilevel quantum mechanics/molecular mechanics study

Yulong Xu, Jingxue Zhang, Dunyou Wang

J. Chem. Phys. 142, 244505 (2015)

https://doi.org/10.1063/1.4922938

Published: June 2015

View articletitled, Investigation of the CH3Cl + CN− reaction in water: Multilevel quantum mechanics/molecular mechanics study

Journal Articles

A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH₃ → O + CH₄ reaction

Pengxiu Yan, Yuping Wang, Yida Li, Dunyou Wang

J. Chem. Phys. 142, 164303 (2015)

https://doi.org/10.1063/1.4918981

Published: April 2015

View articletitled, A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH3 → O + CH4 reaction

Journal Articles

A multilayered-representation quantum mechanical/molecular mechanics study of the S_N2 reaction of CH₃Br + OH⁻ in aqueous solution

Yulong Xu, Tingting Wang, Dunyou Wang

J. Chem. Phys. 137, 184501 (2012)

https://doi.org/10.1063/1.4766357

Published: November 2012

View articletitled, A multilayered-representation quantum mechanical/molecular mechanics study of the SN2 reaction of CH3Br + OH− in aqueous solution

Journal Articles

A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD + ${\rm H}_3^+$ H 3 + reaction

Fanbin Meng, Tingting Wang, Dunyou Wang

J. Chem. Phys. 135, 114307 (2011)

https://doi.org/10.1063/1.3636388

Published: September 2011

View articletitled, A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD + ${\rm H}_3^+$ H 3 + reaction

Journal Articles

Seven-degree-of-freedom, quantum scattering dynamics study of the H 2 D + + H 2 reaction

Dunyou Wang, Zhen Xie, Joel M. Bowman

J. Chem. Phys. 132, 084305 (2010)

https://doi.org/10.1063/1.3329730

Published: February 2010

View articletitled, Seven-degree-of-freedom, quantum scattering dynamics study of the H 2 D + + H 2 reaction

Journal Articles

An eight-degree-of-freedom quantum dynamics study of the isotopic effect on the reaction: HD + C 2 H

Dunyou Wang, Winifred M. Huo

J. Chem. Phys. 129, 084303 (2008)

https://doi.org/10.1063/1.2971184

Published: August 2008

View articletitled, An eight-degree-of-freedom quantum dynamics study of the isotopic effect on the reaction: HD + C 2 H

Journal Articles

An eight-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction on a new modified potential energy surface

Dunyou Wang, Winifred M. Huo

J. Chem. Phys. 127, 154304 (2007)

https://doi.org/10.1063/1.2794757

Published: October 2007

View articletitled, An eight-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction on a new modified potential energy surface

Journal Articles

A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction

Dunyou Wang

J. Chem. Phys. 124, 201105 (2006)

https://doi.org/10.1063/1.2206180

Published: May 2006

View articletitled, A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction

Journal Articles

An eight-degree-of-freedom quantum dynamics study for the H 2 + C 2 H system

Dunyou Wang

J. Chem. Phys. 123, 194302 (2005)

https://doi.org/10.1063/1.2122707

Published: November 2005

View articletitled, An eight-degree-of-freedom quantum dynamics study for the H 2 + C 2 H system

Journal Articles

Quantum study of the N + N 2 exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions

Dunyou Wang, Winifred M. Huo, Christopher E. Dateo, David W. Schwenke, James R. Stallcop

J. Chem. Phys. 120, 6041–6050 (2004)

https://doi.org/10.1063/1.1650834

Published: April 2004

View articletitled, Quantum study of the N + N 2 exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions

Journal Articles

Quantum dynamics scattering study of AB + CDE reactions: A seven-dimensional treatment for the H 2 + C 2 H reaction

Dunyou Wang

J. Chem. Phys. 119, 12057–12062 (2003)

https://doi.org/10.1063/1.1624831

Published: December 2003

View articletitled, Quantum dynamics scattering study of AB + CDE reactions: A seven-dimensional treatment for the H 2 + C 2 H reaction

Journal Articles

Quantal study of the exchange reaction for N+N 2 using an ab initio potential energy surface

Dunyou Wang, James R. Stallcop, Winifred M. Huo, Christopher E. Dateo, David W. Schwenke, Harry Partridge

J. Chem. Phys. 118, 2186–2189 (2003)

https://doi.org/10.1063/1.1534092

Published: February 2003

View articletitled, Quantal study of the exchange reaction for N+N 2 using an ab initio potential energy surface

Journal Articles

Quantum dynamics study of the isotopic effect on capture reactions: HD, D 2 + CH 3

Dunyou Wang

J. Chem. Phys. 118, 1184–1188 (2003)

https://doi.org/10.1063/1.1529178

Published: January 2003

View articletitled, Quantum dynamics study of the isotopic effect on capture reactions: HD, D 2 + CH 3

Journal Articles

A time-dependent quantum dynamics study of the H 2 + CH 3 → H + CH 4 reaction

Dunyou Wang

J. Chem. Phys. 117, 9806–9810 (2002)

https://doi.org/10.1063/1.1518027

Published: December 2002

View articletitled, A time-dependent quantum dynamics study of the H 2 + CH 3 → H + CH 4 reaction

Journal Articles

Resonances in the O ( 3 P)+ HCl reaction due to van der Waals minima

Tiao Xie, Dunyou Wang, Joel M. Bowman, David E. Manolopoulos

J. Chem. Phys. 116, 7461–7467 (2002)

https://doi.org/10.1063/1.1467328

Published: May 2002

View articletitled, Resonances in the O ( 3 P)+ HCl reaction due to van der Waals minima

Journal Articles

A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH 4 →H 2 +CH 3 reaction

Dunyou Wang, Joel M. Bowman

J. Chem. Phys. 115, 2055–2061 (2001)

https://doi.org/10.1063/1.1383048

Published: August 2001

View articletitled, A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH 4 →H 2 +CH 3 reaction

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Ab initio molecular dynamics study of dissociative adsorption of H₂ on defective graphene-supported Cu₁₉ cluster

Quantum dynamics study of OH⁻+CH₃I reaction: Reaction probability, integral cross section, and energy efficacy

Predicting atomic-level reaction mechanisms for S_N2 reactions via machine learning

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

Investigation of the CH₃Cl + CN⁻ reaction in water: Multilevel quantum mechanics/molecular mechanics study

A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmounting the central energy barrier of the OH + CH₃ → O + CH₄ reaction

A multilayered-representation quantum mechanical/molecular mechanics study of the S_N2 reaction of CH₃Br + OH⁻ in aqueous solution

A quantum reaction dynamics study of the translational, vibrational, and rotational motion effects on the HD + ${\rm H}_3^+$ H 3 + reaction

Seven-degree-of-freedom, quantum scattering dynamics study of the H 2 D + + H 2 reaction

An eight-degree-of-freedom quantum dynamics study of the isotopic effect on the reaction: HD + C 2 H

An eight-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction on a new modified potential energy surface

A full dimensional, nine-degree-of-freedom, time-dependent quantum dynamics study for the H 2 + C 2 H reaction

An eight-degree-of-freedom quantum dynamics study for the H 2 + C 2 H system

Quantum study of the N + N 2 exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions

Quantum dynamics scattering study of AB + CDE reactions: A seven-dimensional treatment for the H 2 + C 2 H reaction

Quantal study of the exchange reaction for N+N 2 using an ab initio potential energy surface

Quantum dynamics study of the isotopic effect on capture reactions: HD, D 2 + CH 3

A time-dependent quantum dynamics study of the H 2 + CH 3 → H + CH 4 reaction

Resonances in the O ( 3 P)+ HCl reaction due to van der Waals minima

A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH 4 →H 2 +CH 3 reaction

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