logo
CanyamAI summaries for academic research
language
MobileMobile
  • Phone FeatureWeChat Mini Program
EnglishEnglish
noticeNotice
BlogBlog
arrow
BackJournal Details
Journal of Computational Chemistry cover

Journal of Computational Chemistry

IF4.8
Papers7217
Citations71722
Journal Papers 7217
Publication Date
delete
Representation, Transferability, and Trustworthy Uncertainty in Machine-Learning Prediction of the HOMO–LUMO Gap of Transition-Metal Complexes
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
delete0
PREAI
deleteAli A. Khairbek; Abdullah Yahya Abdullah Alzahrani; Sana Ben Moussa; Pooventhiran Thangaiyan; Renjith Thomas
deleteShare
deleteSave
Improved GAFF Force Field for Fused Ring Non-Fullerene Acceptors With 1,1-Dicyanomethylene-3-Indanone Based End Groups
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
delete0
deleteOAAI
deleteKonstantinos Kordos; Dimitrios G. Papageorgiou
deleteShare
deleteSave
Machine-Learning Surrogate Modeling of DFT-Calculated Binding Energies for Ionic Liquid Ion-Pairs
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-21
delete0
PREAI
deleteAbu Taqui Md Tahsin; Paul Trusov; Rafid Bendimerad; Elaine Petro
deleteShare
deleteSave
Molecular-Environment Feedback Improves Superposition-of-Atomic-Potential SCF Guesses
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-03
delete0
PREAI
deleteYukun Han; Yuhang Deng; Qinyu Zhang; Ruike Yang
deleteShare
deleteSave
Simulating Infrared Spectra of Matrix Isolation Experiments: What Works Best?
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-03
delete0
deleteOAAI
deleteMatthew H. V. Graneri; Dino Spagnoli; Duncan A. Wild; Allan J. McKinley
deleteShare
deleteSave
Thermodynamic Mapping of C5-Substituent Autoxidation Pathways in 1,5-Dimethylcytosine: A Quantum Chemical Study
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-01
delete0
deleteOAAI
deleteVasilii Korotenko; Hendrik Zipse
deleteShare
deleteSave
Charge-Derived Polarization Fingerprints from Charge-Aware Molecular Dynamics: A Descriptor Framework for
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-01
delete0
PREAI
deleteJunais Habeeb Mokkath
deleteShare
deleteSave
CAML-RNA: Commutative Algebra Machine Learning for RNA–Ligand Binding Affinity Prediction
deleteJournal of Computational Chemistry
IF4.8
delete2026-10-01
delete0
PREAI
deleteStalin Arulsamy; Yashwanth Krishna; Rajesh Kumar; Vanktesh Kumar
deleteShare
deleteSave
PyOrbb —Automated Analyses of Orbital‐Interaction Mechanisms
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-30
delete0
deleteOAAI
deleteYuman Hordijk; Steven E. Beutick; Xiaobo Sun; Laurens Groot; Tori Gijzen; Jordi Poater; Trevor A. Hamlin; F. Matthias Bickelhaupt; Célia Fonseca Guerra
deleteShare
deleteSave
Linearly Expanded Azulenes in the , , and States: A Unified View of Electronic Structure and Aromaticity
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-29
delete0
deleteOAAI
deletePallavi Sarkar; Itay Almog; Renana Gershoni-Poranne
deleteShare
deleteSave
Application of the String Method to Determine the Ambimodal Nature of Transition States in Bifurcation Reactions
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-29
delete0
deleteOAAI
deleteKeita Yamaki; Hayato Yamada; Daichi Okamoto; Shoto Nakagawa; Toshiyuki Takayanagi
deleteShare
deleteSave
Hybrid QM/QM Study of Electronic d–d Spectra of Trivalent Transition Metal Oxides
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-27
delete0
PREAI
deleteIlya Popov; Andrei L. Tchougréeff; Elena Besley
deleteShare
deleteSave
Effect of Al Location and Ga Species in ZSM-5 on Adsorption of Soluble Coke
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-25
delete0
PREAI
deleteJinping Liu; Hongyan Liu; Lixia Ling; Caiping Ma; Riguang Zhang; Yang Zhang; Maohong Fan; Baojun Wang
deleteShare
deleteSave
In Silico Design of Amino Acid-Functionalized Materials for the Capture of Neonicotinoids
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-22
delete0
PREAI
deleteJoana R. C. Santos; Paulo E. Abreu; Jorge M. C. Marques
deleteShare
deleteSave
Partial Atomic Charges, Dipole Moments and Electrostatic Potentials
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-22
delete0
deleteOAAI
deleteJorge Vega Martín; Daniel G. Trabada; Diego Soler-Polo; C. Roldán-Piñero; Jesús I. Mendieta-Moreno; José Ortega
deleteShare
deleteSave
Time-Dependent Voronoi Analysis of Amino Acid Side-Chain Packing in Simulations
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-22
delete0
deleteOAAI
deleteSofiya B. Bettencourt; Wonmuk Hwang
deleteShare
deleteSave
Optimized M-SHAKE Constraint Implementations for GPU-Accelerated Molecular Dynamics: Balancing Precision and Performance Across Architectures
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-18
delete0
deleteOAAI
deleteJaewoon Jung; Diego Ugarte La Torre; Chigusa Kobayashi; Katsuhisa Ozaki; Yuji Sugita
deleteShare
deleteSave
Polarizability of 79 Monatomic Cations In Vacuo: Periodic Trends and Correlations With Other Ion-Specific Properties
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-18
delete0
PREAI
deleteWojciech Tomaszewski; Kajetan Nocuń; Tadeusz Hofman
deleteShare
deleteSave
Breaking the Ceiling of Boron-Boron Bonds: Understanding and Fine-Tuning Basicity in Diborane(4) Complexes
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-15
delete0
deleteOAAI
deleteManuel Yáñez; Otilia Mó; M. Merced Montero-Campillo; Ibon Alkorta
deleteShare
deleteSave
A Graph-Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules
deleteJournal of Computational Chemistry
IF4.8
delete2026-09-15
delete0
deleteOAAI
deleteYao Fu; Martin Stroet; Megan L. O'Mara
deleteShare
deleteSave