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
arrow
返回期刊详情
Computational and Theoretical Chemistry 封面图

Computational and Theoretical Chemistry

IF2.8
论文数901
被引数7215
期刊论文 901
发表时间
delete
A DFT study first-principles analysis of SF₆ decomposition gas adsorption on oxygen-terminated M₂CO₂ MXenes基于第一性原理的DFT研究：SF₆分解气体在氧端终止的M₂CO₂ MXenes上的吸附分析
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-27
delete0
PREAI
deleteQing An; Junhua Wang; Qianiqan Cao; Xue Zhang; Huosheng Li
delete分享
delete收藏
The non-emissive deactivation channel of a Schiff base sensor: CC rotation or CN isomerization席夫碱传感器的非发光失活通道：C—C旋转或C═N异构化
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-24
delete0
PREAI
deleteGuangrui Yang
delete分享
delete收藏
Mechanistic insights into the palladium-catalyzed regioselective heteroannular olefination of ferrocenecarboxaldehyde钯催化下二茂铁甲醛区域选择性异环烯基化反应的机理研究
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-24
delete0
PREAI
deleteJia-Hui Yu; Mei-Ling Li; Xiao-Jun Liu
delete分享
delete收藏
Matrix-free relaxation method for real space ground state solution of Schrödinger equation无矩阵松弛法求解薛定谔方程的实空间基态解
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-24
delete0
deleteOAAI
deleteMelvin (Mahdi) Sasar
delete分享
delete收藏
Atomistic insights into the cathodic reduction mechanisms of hydrated and defect-free Prussian blue水合且无缺陷普鲁士蓝阴极还原机制的原子级见解
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-23
delete0
PREAI
deleteSelma Fabiana Bazan; Guilherme Ferreira de Lima; Claudio de Oliveira; Hélio Anderson Duarte
delete分享
delete收藏
Cage confinement and plasma screening modulated ionization dynamics of hydrogen in a fullerene endohedral complex笼内限制和等离子体屏蔽调控富勒烯内嵌复合物中氢的离子化动力学
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-23
delete0
PREAI
deleteZ.B. Chen; L.L. Cui; J. Xiao
delete分享
delete收藏
Support-only residual-direction gating for safe cross-host ranking of single-atom-alloy C–H dissociation barriers仅支持残余方向门控以确保单原子合金C–H解离势垒跨主机排序的安全性
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-22
delete0
PREAI
deleteJiachen Liu; Qianqi Zhang; Zeling Xu; Jinming Wang
delete分享
delete收藏
Behavior of the βO4 bond in lignin models chlorinated: a computational theoretical approach氯化木质素模型中βO4键的行为：一种计算理论方法
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-21
delete0
PREAI
deleteIgor Mateus Felix Peixinho; Ysmailyn Siqueira Costa; Carlos Augusto Cabral Kramer; Ámison Rick L. da Silva
delete分享
delete收藏
Theoretical study on the adsorption of CO2 on carbon nanotubes-supported metal phthalocyanine碳纳米管负载金属酞菁上二氧化碳吸附的理论研究
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-21
delete0
PREAI
deleteHongbing Shi; Sibo Qu; Shengping Yu; Fuming Chen; Minzhang Li
delete分享
delete收藏
A quantum chemical study of square-planar nickel-based complexes for electrocatalytic hydrogen production量子化学对平面方形镍基配合物电催化产氢的研究
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-19
delete0
PREAI
deleteShideh Ahmadi; Soran Jahangiri; Nicholas J. Mosey
delete分享
delete收藏
TriFragMamba: A three-channel molecular representation framework for molecular property predictionTriFragMamba：一种三通道分子表示框架，用于分子性质预测
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-19
delete0
PREAI
deleteYan Li; Weidong Wu; Xianfa Cai; Jincheng Li
delete分享
delete收藏
Metal-organic framework Rh-BTC as a photocatalytic water splitting material金属有机框架Rh-BTC作为光催化水分解材料
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-17
delete0
PREAI
deleteTao Feng; Yun-Fei Ji; Xu Huang; Bei-Bei Xiao
delete分享
delete收藏
DFT modeling of the spectroscopic and electronic properties of Lindqvist-type polyoxomolybdates and polyoxotungstates对Lindqvist型多钼氧簇和多钨氧簇的光谱与电子性质的DFT模拟
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-17
delete0
PREAI
deleteJesús Núñez; Gustavo Liendo-Polanco; Jesús Lezama; Diego Venegas-Yazigi
delete分享
delete收藏
Evanescent-mode framework for time-dependent double proton tunnelling in hydrogen-bonded systems时依赖双质子隧穿氢键体系中的倏逝模框架
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-16
delete0
PREAI
deleteLuca Nanni
delete分享
delete收藏
Fullerene -supported nickel clusters as electrocatalysts for efficient overall water splitting: activity and mechanism study富勒烯支撑的镍纳米团簇作为高效全水分解电催化剂：活性与机理研究
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-16
delete0
PREAI
deleteQamar Abuhassan; Feras Alnaimat; Sujeet Kumar; Chirag G. Makvana; Hasan Ali Alsailawi; Soumya V. Menon; Subhashree Ray; Priyanka Sharma; Khalid Mohammed Aljuaid; Nuraddin Abdullayev
delete分享
delete收藏
Machine learning with system-disjoint nested cross-validation for DES viscosity prediction: GFN2-xTB-derived and compositional descriptors with SHAP interpretability基于系统分离嵌套交叉验证的机器学习方法用于DES粘度预测：基于GFN2-xTB的描述符与组分描述符及SHAP可解释性
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-15
delete0
PREAI
deleteUdayakumar Mani; Lavanya Priyadarshini Ramalingam; Senthilkumar Rathinasamy
delete分享
delete收藏
Exploring chemical bonds on Cabenegrins A-I and A-II from Harpalyce brasiliana (Fabaceae) using the OP/TOP and QTAIM models探索来自Harpalyce brasiliana（蝶形花科）的Cabenegrins A-I和A-II的化学键，使用OP/TOP和QTAIM模型
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-15
delete0
deleteOAAI
deleteAna Karoline S. Aquino-Vital; Jhulie A. Oliveira; Rachel A. Maia; Renata M. Araújo; Albano N. Carneiro Neto; Carlos V. Santos; Yanna C.F. Teles; Renaldo T. Moura; Josean F. Tavares
delete分享
delete收藏
Anion-controlled structure–property evolution in cubic LiZnX (X = N, P, As, Sb, and Bi)阴离子调控的立方LiZnX (X = N, P, As, Sb, and Bi)结构-性能演化
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-13
delete0
PREAI
deleteAnas Y. Al-Reyahi; Saleh R. Al-Bashaish; Said M. Al Azar; Saber Saad Essaoud; Mohamed K. Al-Sugheir; Marwan S. Mousa; M-Ali Al-Akhras; Mike Kh. Haddad; Dinara Sobola; Alexandr Knápek
delete分享
delete收藏
First-principles investigation of surface-dependent reaction mechanisms for benzaldehyde-assisted Baeyer–Villiger oxidation on Fe₂O₃ and SnO₂ surfaces基于第一性原理的表面依赖性反应机理研究：苯甲醛辅助的拜耳-维利格氧化在Fe₂O₃和SnO₂表面的应用
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-12
delete0
PREAI
deleteChaolu Shi; Jinyuan Li; Kaixuan Gu; Xuebo Chen
delete分享
delete收藏
DFT calculations of cycloaddition reactions (3 + 2) between (5S,6S,9R)-6-isopropyl-4,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-ene 1-oxide) chiral nitrone and N-substituted maleimides(5S,6S,9R)-6-异丙基-4,9-二甲基-3-氧代-1,4-二氮螺[4.5]癸-1-烯 1-氧化物手性硝酮与N-取代马来酰亚胺之间(3+2)环加成反应的DFT计算
deleteComputational and Theoretical Chemistry
IF2.8
delete2026-10-10
delete0
deleteOAAI
deleteOmar Fennane; Khalid Abbiche; Khadija Marakchi; Rachid Boutiddar; Muneerah Mogren Al-Mogren; Majdi Hochlaf
delete分享
delete收藏