1-20 of 39

Search Results for *

Sort by

Sort Order Select

Journal Articles

Dynamic intermolecular space for reversible CO₂ capture and release

Jin Zhou, Yanan Wang, Xiang Zhu, Jin Zhao, Hrvoje Petek, Shijing Tan, Bing Wang

Chin. J. Chem. Phys. 38, 8–16 (2025)

https://doi.org/10.1063/1674-0068/cjcp2409133

Published: February 2025

View articletitled, Dynamic intermolecular space for reversible CO2 capture and release

Includes: Supplementary data

Journal Articles

Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences

Rui Jin, Xin-Yi Guo, Ling-Ya Peng, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui

Chin. J. Chem. Phys. 37, 87–99 (2024)

https://doi.org/10.1063/1674-0068/cjcp2304029

Published: February 2024

View articletitled, Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences

Includes: Supplementary data

Journal Articles

Ultrafast intrinsic excited state localization m 2D layered As₂S₃ by interlayer bond formation

Xufeng Li, Li Yao, Weijian Tao, Jin Zhao, Haiming Zhu

Chin. J. Chem. Phys. 36, 646–654 (2023)

https://doi.org/10.1063/1674-0068/cjcp2311112

Published: December 2023

View articletitled, Ultrafast intrinsic excited state localization m 2D layered As2S3 by interlayer bond formation

Includes: Supplementary data

Journal Articles

Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Fengyi Li, Xiaoxi Liu, Xingyu Yang, Jianwei Cao, Wensheng Bian

Chin. J. Chem. Phys. 36, 545–552 (2023)

https://doi.org/10.1063/1674-0068/cjcp2301009

Published: October 2023

View articletitled, Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Journal Articles

Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pro_n-Tyr

Haoyang Li, Simin Cao, Sanjun Zhang, Jinquan Chen, Jianhua Xu

Chin. J. Chem. Phys. 36, 384–396 (2023)

https://doi.org/10.1063/1674-0068/cjcp2212181

Published: August 2023

View articletitled, Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pron-Tyr

Journal Articles

Development and characterization of a narrow-pulsed molecular beam system

Yurun Xie, Heyang Liu, Yue Xiao, Jie Han, Zhichao Li, Yuzhao Wang, Tao Wang, Xueming Yang, Tiangang Yang

Chin. J. Chem. Phys. 36, 259–264 (2023)

https://doi.org/10.1063/1674-0068/cjcp2303025

Published: June 2023

View articletitled, Development and characterization of a narrow-pulsed molecular beam system

Journal Articles

Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Qi Zhang, Tong Zhu

Chin. J. Chem. Phys. 36, 162 (2023)

https://doi.org/10.1063/1674-0068/cjcp2203037

Published: April 2023

View articletitled, Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Includes: Supplementary data

Journal Articles

Crystallographic groups prediction from chemical composition via deep learning

Da-yong Wang, Hai-feng Lv, Xiao-jun Wu

Chin. J. Chem. Phys. 36, 66–74 (2023)

https://doi.org/10.1063/1674-0068/cjcp2107124

Published: February 2023

View articletitled, Crystallographic groups prediction from chemical composition via deep learning

Includes: Supplementary data

Journal Articles

Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides

Hanxiao Dong, Huijun Jiang, Zhonghuai Hou

Chin. J. Chem. Phys. 35, 853–859 (2022)

https://doi.org/10.1063/1674-0068/cjcp2205084

Published: December 2022

View articletitled, Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides

Includes: Supplementary data

Journal Articles

Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

Jun Chen, Wei Zhuang

Chin. J. Chem. Phys. 35, 227–241 (2022)

https://doi.org/10.1063/1674-0068/cjcp2201005

Published: April 2022

View articletitled, Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

Journal Articles

Intra- and intermolecular rovibrational states of HCl-H₂O and DCl-H₂O dimers from full-dimensional and fully coupled quantum calculations

Peter M. Felker, Zlatko Bačić

Chin. J. Chem. Phys. 34, 728–740 (2021)

https://doi.org/10.1063/1674-0068/cjcp2110189

Published: December 2021

View articletitled, Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations

Journal Articles

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

Fenfei Wei, Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo

Chin. J. Chem. Phys. 34, 883–895 (2021)

https://doi.org/10.1063/1674-0068/cjcp2110207

Published: December 2021

View articletitled, Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

Journal Articles

MLIMC: Machine learning-based implicit-solvent Monte Carlo

Jiahui Chen, Weihua Geng, Guo-Wei Wei

Chin. J. Chem. Phys. 34, 683–694 (2021)

https://doi.org/10.1063/1674-0068/cjcp2109150

Published: December 2021

View articletitled, MLIMC: Machine learning-based implicit-solvent Monte Carlo

Journal Articles

Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex

Yang-yi Liu, Hai-feng Pan, Jian-hua Xu, Jin-quan Chen

Chin. J. Chem. Phys. 34, 621–627 (2021)

https://doi.org/10.1063/1674-0068/cjcp2012220

Published: October 2021

View articletitled, Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex

Journal Articles

KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set

Zhen-lin Zhang, Shi-zhe Jiao, Jie-lan Li, Wen-tiao Wu, Ling-yun Wan, Xin-ming Qin, Wei Hu, Jin-long Yang

Chin. J. Chem. Phys. 34, 552–564 (2021)

https://doi.org/10.1063/1674-0068/cjcp2108139

Published: October 2021

View articletitled, KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set

Journal Articles

Detection of radiocarbon dioxide with double-resonance absorption spectroscopy

Yan-dong Tan, Cun-feng Cheng, Dong Sheng, Shui-ming Hu

Chin. J. Chem. Phys. 34, 373–380 (2021)

https://doi.org/10.1063/1674-0068/cjcp2103045

Published: August 2021

View articletitled, Detection of radiocarbon dioxide with double-resonance absorption spectroscopy

Journal Articles

Crystallographic and morphological sensitivity of N₂ activation over ruthenium

Hao Lin, Jin-xun Liu, Hong-jun Fan, Wei-xue Li

Chin. J. Chem. Phys. 34, 263–272 (2021)

https://doi.org/10.1063/1674-0068/cjcp2009171

Published: June 2021

View articletitled, Crystallographic and morphological sensitivity of N2 activation over ruthenium

Journal Articles

Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy

Yao Zhang, Yang Zhang, Zhen-chao Dong

Chin. J. Chem. Phys. 34, 1–14 (2021)

https://doi.org/10.1063/1674-0068/cjcp2102027

Published: February 2021

View articletitled, Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy

Journal Articles

Emergent swarming states in active particles system with opposite anisotropic interactions

Yong-liang Gou, Hui-jun Jiang, Zhong-huai Hou

Chin. J. Chem. Phys. 33, 717–726 (2020)

https://doi.org/10.1063/1674-0068/cjcp2003037

Published: December 2020

View articletitled, Emergent swarming states in active particles system with opposite anisotropic interactions

Journal Articles

New energy-based decoherence correction approaches for trajectory surface hopping

Bing-yang Xiao, Jia-bo Xu, Lin-jun Wang

Chin. J. Chem. Phys. 33, 603–612 (2020)

https://doi.org/10.1063/1674-0068/cjcp2006098

Published: October 2020

View articletitled, New energy-based decoherence correction approaches for trajectory surface hopping

Update search

NARROW

Format

Collections

Topics

Subjects

Journal

Article Type

Issue Section

Date

Availability

Search Results for *

Dynamic intermolecular space for reversible CO₂ capture and release

Light- and thermal-driven gold-catalyzed reaction of o-alkynylphenols with aryldiazonium salts: Computational insights into mechanistic similarities and differences

Ultrafast intrinsic excited state localization m 2D layered As₂S₃ by interlayer bond formation

Quantum dynamics calculations on isotope effects of hydrogen transfer isomerization in formic acid dimer

Ultrafast proton coupled electron transfer between tryptophan and tyrosine in peptides Trp-Pro_n-Tyr

Development and characterization of a narrow-pulsed molecular beam system

Interaction of divalent cations and amino acids in bulk water: Molecular simulations with neural network potentials

Crystallographic groups prediction from chemical composition via deep learning

Lattice mismatch induced tunable dimensionality of transition metal Di-chalcogenides

Theoretical description of water from single-molecule to condensed phase: Recent progress on potential energy surfaces and molecular dynamics

Intra- and intermolecular rovibrational states of HCl-H₂O and DCl-H₂O dimers from full-dimensional and fully coupled quantum calculations

Assessing density functionals for describing methane dissociative chemisorption on Pt(110)-(2×1) surface

MLIMC: Machine learning-based implicit-solvent Monte Carlo

Long chain fatty acid affects excited state branching in bilirubin-human serum protein Complex

KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set

Detection of radiocarbon dioxide with double-resonance absorption spectroscopy

Crystallographic and morphological sensitivity of N₂ activation over ruthenium

Scanning Raman picoscopy: Ångström-resolved tip-enhanced Raman spectromicroscopy

Emergent swarming states in active particles system with opposite anisotropic interactions

New energy-based decoherence correction approaches for trajectory surface hopping

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Update search

Search Results for *

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only