logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
delete
arrow
返回

期刊

Journal of Chemical Physics 封面图
Journal of Chemical Physics
IF:
3.1
论文数:
7.2W
被引数:
23.2W

机构

U
university of bonn
学者数:
3.3W
论文数: 2.6W
被引数: 29
U
university of strathclyde
学者数:
1.1W
论文数: 1.1W
被引数: 12
X
xiamen university
学者数:
5.9W
论文数: 3.8W
被引数: 67
学者 查看更多机构
引用论文

引用论文

Effect of surface functional groups on MXene conductivity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-15
err28
errOAAI
errKhanal, Rabi; Irle, Stephan
err分享
err收藏
Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-03
err5
PREAI
errNishimura, Yoshifumi; Nakai, Hiromi
err分享
err收藏
Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-03-22
err1
PREAI
errCabaleiro-Lago, Enrique M.; Fernandez, Berta; Rodriguez-Fernandez, Roberto; Rodriguez-Otero, Jesus; Vazquez, Saulo A.
err分享
err收藏
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-02-07
err13
errOAAI
errBosia, Francesco; Zheng, Peikun; Vaucher, Alain; Weymuth, Thomas; Dral, Pavlo O.; Reiher, Markus
err分享
err收藏
Electronic transition dipole moments from time-independent excited-state density-functional tight-binding
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-04
err3
PREAI
errDeshaye, Megan Y.; Wrede, Alex T.; Kowalczyk, Tim
err分享
err收藏
Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-01-27
err7
errOAAI
errEinsele, Richard; Hoche, Joscha; Mitric, Roland
err分享
err收藏
Calculation of exciton couplings based on density functional tight-binding coupled to state-interaction state-averaged ensemble-referenced Kohn-Sham approach
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-01-23
err3
PREAI
errKim, Tae In; Lee, In Seong; Kim, Hwon; Min, Seung Kyu
err分享
err收藏
The radiative surface hopping (RSH) algorithm: Capturing fluorescence events in molecular systems within a semi-classical non-adiabatic molecular dynamics framework
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-03-22
err6
errOAAI
errPerez-Escribano, Manuel; Jankowska, Joanna; Granucci, Giovanni; Escudero, Daniel
err分享
err收藏
Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-10-21
err5
errOAAI
errBoeser, Julian; Kubar, Tomas; Elstner, Marcus; Maag, Denis
err分享
err收藏
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic PropertiesPubChemQC PM6: 具有优化的分子几何形状和电子特性的221百万个分子的数据集
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2020-10-26
err51
errOAAI
errNakata, Maho; Shimazaki, Tomomi; Hashimoto, Masatomo; Maeda, Toshiyuki
err分享
err收藏
学者 查看更多内容