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Journal of Chemical Theory and Computation cover

Journal of Chemical Theory and Computation

IF5.5
Papers11343
Citations54485
Journal Papers 11247
Publication Date
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3dDNAi: An Integrated Approach for 3D Structure Prediction of Single-Stranded DNAs
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-07-09
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deleteYi Zhang; Yiduo Xiong; Yi Xiao
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Exact SO(3) Averages and Directional Analysis of Molecular Hyperpolarizabilities: Closed Form β/γ Invariant Lab Channel Metrics with Certified Sampling
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-12
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deleteKamal Ziadi
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Benchmarking the Plasmon-Pole and Multipole Approximations in the Yambo Code Using the GW100 Data Set
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-12
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deleteM. Bonacci; D. A. Leon; N. Spallanzani; E. Molinari; D. Varsano; A. Ferretti; C. Cardoso
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seekrflow: Towards an End-to-End Automated Simulation Pipeline with Machine-Learned Force Fields for Accelerated Drug-Target Kinetic and Thermodynamic Predictions
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-12
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deleteAnupam A. Ojha; Lane W. Votapka; Shiksha Dutta; Anson F. Noland; Sonya M. Hanson; Rommie E. Amaro
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Nonlocal Orbital-Free Kinetic Energy Functional from the Jellium-with-Gap Model for Finite Systems
deleteJournal of Chemical Theory and Computation
IF5.5
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deleteAbhishek Bhattacharjee; Subrata Jana; Szymon Śmiga; Prasanjit Samal
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Bayesian Umbrella Quadrature Automates Free-Energy Calculations Across Diverse Molecular Systems and Processes
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-11
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deleteEline K. Kempkes; Alberto Pérez de Alba Ortíz
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Analytic Nonadiabatic Derivative Couplings Using Noncollinear Spin-Flip TDDFT
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-11
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deleteYu Jing; Wenxian Qin; Cheng Fan; Tai Wang; Zhichen Pu; Qiming Sun; Yi Qin Gao; Yunlong Xiao
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Adaptive Normal Mode Sampling (aMDeNM) Enhances Exploration of Protein Conformational Space and Reveals the Functional Role of Frequency Coupling
deleteJournal of Chemical Theory and Computation
IF5.5
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deletePedro T. Resende-Lara; Maurício G. S. Costa; Balint Dudas; Janka Czigleczki; Erika Balog; David Perahia
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The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-10
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deleteLewis Hutton; Andrés Moreno Carrascosa; Mats Simmermacher; Adam Kirrander
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Entropy; Free Energy; and a Generalized Order Parameter for Liquid Crystal Phases of Chiral and Achiral Rods
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-09
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deleteParvathi K; Anand Srivastava; Shiang-Tai Lin; Prabal K. Maiti
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Extended Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Charge-Transfer State
deleteJournal of Chemical Theory and Computation
IF5.5
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deleteMinseok Oh; Nakhyun Kim; YounJoon Jung; Cheol Ho Choi; Seunghoon Lee
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HiMac: High-Throughput Initialization of Multidentate Adsorption Configurations for Geometry Relaxation and Transition-State Searches
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-05
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deleteYinkai Wu; Xiyuan Yu; Cheng Chen; Nianzhi Liu; Haifeng Wang
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Accuracy and Efficiency Benchmarks of Pretrained Machine Learning Potentials for Molecular Simulations
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-05
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deletePeter Eastman; Evan Pretti; Thomas E. Markland
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Measuring Differences in Protein Allosteric Graphs Constructed via Molecular Dynamics Simulations
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-04
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deleteJiale Shi; Zhongyi Wan; Renjie Zhu; Qiang Cui
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Molecular Quantum Computations on a Protein
deleteJournal of Chemical Theory and Computation
IF5.5
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deleteAkhil Shajan; Danil Kaliakin; Fangchun Liang; Thaddeus Pellegrini; Hakan Doga; Subhamoy Bhowmik; Susanta Das; Antonio Mezzacapo; Mario Motta; Kenneth M. Merz Jr.
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Adaptive Vibrational Coordinates via Symmetry-Aware Normalizing Flows
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-04
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deleteEmil Vogt; Álvaro Fernández Corral; Yahya Saleh
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AdsorPy: A Python Package for Lattice-Based Random Sequential Adsorption Simulations
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-03
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deleteJoost F. W. Maas; Ilker Tezsevin; Marc J. M. Merkx; Tania E. Sandoval; Adriaan J. M. Mackus
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Geometric Structure-Aware Diffusion Model with Self-Optimization Strategy for Molecular Generation
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-03
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deleteWenfeng Du; Chunyan Tang; Guanghong Liu; Hui Sun; Jinxiong Zhang; Cheng Zhong
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Correction to “Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys”
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-02
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deletePhillips Hutchison; Ziyang Wei; Emily A. Carter
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Cytosolic K+ Binding to the Human Serotonin Transporter
deleteJournal of Chemical Theory and Computation
IF5.5
delete2026-06-02
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deleteZhiyu Zhao; Emad Tajkhorshid
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