Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 10

Results: 14

Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed‐Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1172, doi. 10.1002/jcc.25762

By:

Sheong, FuKit;
Zhang, Jing‐Xuan;
Lin, Zhenyang

Publication type:

Article

A semiclassical initial‐value representation for quantum propagator and boltzmann operator.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1161, doi. 10.1002/jcc.25751

By:

Yan, Yun‐An;
Liu, Jian;
Shao, Jiushu

Publication type:

Article

An ab initio‐based global potential energy surface for the SH3 system and full‐dimensional state‐to‐state quantum dynamics study for the H2 + HS → H2S + H reaction.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1151, doi. 10.1002/jcc.25746

By:

Xu, Xin;
Chen, Jun;
Liu, Shu;
Zhang, Dong H.

Publication type:

Article

Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1141, doi. 10.1002/jcc.25734

By:

Li, Hui;
Wang, Di;
Zhao, Xin;
Lu, Li‐Nan;
Liu, Cui;
Gong, Li‐Dong;
Zhao, Dong‐Xia;
Yang, Zhong‐Zhi

Publication type:

Article

Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1130, doi. 10.1002/jcc.25730

By:

Ni, Zhigang;
Li, Wei;
Li, Shuhua

Publication type:

Article

Performance of the VBSCF method for pericyclic and π bond shift reactions.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1123, doi. 10.1002/jcc.25729

By:

Zhang, Huaiyu;
Zhou, Chen;
Mo, Yirong;
Wu, Wei

Publication type:

Article

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1113, doi. 10.1002/jcc.25726

By:

Zhang, Igor Ying;
Wu, Jianming;
Xu, Xin

Publication type:

Article

TGMin: An efficient global minimum searching program for free and surface‐supported clusters.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1105, doi. 10.1002/jcc.25649

By:

Chen, Xin;
Zhao, Ya‐Fan;
Zhang, Yang‐Yang;
Li, Jun

Publication type:

Article

Massively parallelization strategy for material simulation using high‐dimensional neural network potential.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1091, doi. 10.1002/jcc.25636

By:

Shang, Cheng;
Huang, Si‐Da;
Liu, Zhi‐Pan

Publication type:

Article

Effect of an underdamped vibration with both diagonal and off‐diagonal exciton–phonon interactions on excitation energy transfer.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1097, doi. 10.1002/jcc.25611

By:

Wang, Yu‐Chen;
Zhao, Yi

Publication type:

Article

Quantum dynamics of vibration–vibration energy transfer for vibrationally excited HF colliding with H2.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1084, doi. 10.1002/jcc.25598

By:

Yang, Dongzheng;
Hu, Xixi;
Xie, Daiqian

Publication type:

Article

Investigating detailed mechanism of hydrogen molecules adsorbing on single‐wall carbon nanotubes using fitted force field parameters containing carbon–carbon interactions.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1073, doi. 10.1002/jcc.25593

By:

Kong, Chui‐Peng;
Gao, Xin;
Jia, Ran;
Zhang, Hong‐Xing

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1067, doi. 10.1002/jcc.25474
Publication type:: Article

Cover Image, Volume 40, Issue 10.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 10, p. C1, doi. 10.1002/jcc.25391
Publication type:: Article

Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 10

Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed‐Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems.

A semiclassical initial‐value representation for quantum propagator and boltzmann operator.

An ab initio‐based global potential energy surface for the SH<sub>3</sub> system and full‐dimensional state‐to‐state quantum dynamics study for the H<sub>2</sub> + HS → H<sub>2</sub>S + H reaction.

Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method.

Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems.

Performance of the VBSCF method for pericyclic and π bond shift reactions.

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.

TGMin: An efficient global minimum searching program for free and surface‐supported clusters.

Massively parallelization strategy for material simulation using high‐dimensional neural network potential.

Effect of an underdamped vibration with both diagonal and off‐diagonal exciton–phonon interactions on excitation energy transfer.

Quantum dynamics of vibration–vibration energy transfer for vibrationally excited HF colliding with H<sub>2</sub>.

Investigating detailed mechanism of hydrogen molecules adsorbing on single‐wall carbon nanotubes using fitted force field parameters containing carbon–carbon interactions.

Issue Information.

Cover Image, Volume 40, Issue 10.