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Journal of Chemical Theory and Computation
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Does the Traditional Band Picture Describe the Electronic Structure of Doped Conjugated Polymers? TD-DFT and Natural Transition Orbital Study of Doped P3HT J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-28 Eric C. Wu, Benjamin J. Schwartz
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Data Driven Discovery of MOFs for Hydrogen Gas Adsorption J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-27 Samrendra K. Singh, Abhishek T. Sose, Fangxi Wang, Karteek K. Bejagam, Sanket A. Deshmukh
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Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-25 Krystof Brezina, Hubert Beck, Ondrej Marsalek
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Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-25 Sina Stocker, Hyunwook Jung, Gábor Csányi, C. Franklin Goldsmith, Karsten Reuter, Johannes T. Margraf
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Mapping Molecular Hamiltonians into Hamiltonians of Modular cQED Processors J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-21 Ningyi Lyu, Alessandro Miano, Ioannis Tsioutsios, Rodrigo G. Cortiñas, Kenneth Jung, Yuchen Wang, Zixuan Hu, Eitan Geva, Sabre Kais, Victor S. Batista
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Koopmans’ Theorem-Compliant Long-Range Corrected (KTLC) Density Functional Mediated by Black-Box Optimization and Data-Driven Prediction for Organic Molecules J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-20 Kei Terayama, Yamato Osaki, Takehiro Fujita, Ryo Tamura, Masanobu Naito, Koji Tsuda, Toru Matsui, Masato Sumita
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A Discrete-Variable Local Diabatic Representation of Conical Intersection Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-22 Bing Gu
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SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin–Orbit Coupling J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-20 Yang Guo, Ning Zhang, Wenjian Liu
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Sequence-Dependent Orientational Coupling and Electrostatic Attraction in Cation-Mediated DNA–DNA Interactions J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-20 Weiwei He, Xiangyun Qiu, Serdal Kirmizialtin
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Computing Free Energies of Fold-Switching Proteins Using MELD x MD J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-19 Sridip Parui, Emiliano Brini, Ken A. Dill
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Machine Learning-Guided Adaptive Parametrization for Coupling Terms in a Mixed United-Atom/Coarse-Grained Model for Diphenylalanine Self-Assembly in Aqueous Ionic Liquids J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-19 Yang Ge, Xueping Wang, Qiang Zhu, Yuqin Yang, Hao Dong, Jing Ma
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Growth Reduction of Similarity-Transformed Electronic Hamiltonians in Qubit Space J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-16 Robert A. Lang, Aadithya Ganeshram, Artur F. Izmaylov
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Coarse-Grained Modeling Using Neural Networks Trained on Structural Data J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-15 Mikhail Ivanov, Maksim Posysoev, Alexander P. Lyubartsev
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Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-14 John M. Herbert, Ying Zhu, Bushra Alam, Avik Kumar Ojha
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An Accurate Density Coherence Functional for Hybrid Multiconfiguration Density Coherence Functional Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-14 Dayou Zhang, Donald G. Truhlar
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Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas
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A Set of Moment Tensor Potentials for Zirconium with Increasing Complexity J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-12 Yu Luo, Jason A. Meziere, German D. Samolyuk, Gus L. W. Hart, Mark R. Daymond, Laurent Karim Béland
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Potential Energy Curves of the Low-Lying Five 1Σ+ and 1Π States of a CH+ Molecule Based on the Free Complement - Local Schrödinger Equation Theory and the Chemical Formula Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-14 Hiroyuki Nakashima, Hiroshi Nakatsuji
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MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Sruthy K. Chandy, Krishnan Raghavachari
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Surrogate Modeling of the Relative Entropy for Inverse Design Using Smolyak Sparse Grids J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 C. Levi Petix, Mohamamdreza Fakhraei, Chris A. Kieslich, Michael P. Howard
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Automatic Clustering of Excited-State Trajectories: Application to Photoexcited Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Kyle Acheson, Adam Kirrander
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Free-Energy Landscape and Rate Estimation of the Aromatic Ring Flips in Basic Pancreatic Trypsin Inhibitors Using Metadynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-12 Mandar Kulkarni, Pär Söderhjelm
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Approximating First Hitting Point Distribution in Milestoning for Rare Event Kinetics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-11 Ru Wang, Hao Wang, Wenjian Liu, Ron Elber
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Local Resampling Trick for Focused Molecular Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-14 Joshua Fass, Forrest York, Matthew Wittmann, Joseph Kaus, Yutong Zhao
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Active Learning the High-Dimensional Transferable Hubbard U and V Parameters in the DFT + U + V Scheme J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-14 Wei Yu, Zhaofu Zhang, Xuhao Wan, Hailing Guo, Qingzhong Gui, Yuan Peng, Yifei Li, Wenjie Fu, Dingyi Lu, Yuchen Ye, Yuzheng Guo
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Which Algorithm Best Propagates the Meyer–Miller–Stock–Thoss Mapping Hamiltonian for Non-Adiabatic Dynamics? J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Lauren E. Cook, Johan E. Runeson, Jeremy O. Richardson, Timothy J. H. Hele
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Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Srinivasan S. Iyengar, Anup Kumar, Debadrita Saha, Amr Sabry
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Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-13 Frank Hu, Francis He, David J. Yaron
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Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-12 Michele Gandolfi, Michele Ceotto
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Toward a Unified Analytical Description of Internal Conversion and Intersystem Crossing in the Photodissociation of Thioformaldehyde. I. Diabatic Singlet States J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-12 Yafu Guan, Changjian Xie, Hua Guo, David R. Yarkony
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Multicomponent Cholesky Decomposition: Application to Nuclear–Electronic Orbital Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-12 Aodong Liu, Tianyuan Zhang, Sharon Hammes-Schiffer, Xiaosong Li
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MBD + C: How to Incorporate Metallic Character into Atom-Based Dispersion Energy Schemes J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-11 John F. Dobson, Alberto Ambrosetti
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RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-11 Pau Besalú-Sala, Fabien Bruneval, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Mauricio Rodríguez-Mayorga
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Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-09 Marloes Arts, Victor Garcia Satorras, Chin-Wei Huang, Daniel Zügner, Marco Federici, Cecilia Clementi, Frank Noé, Robert Pinsler, Rianne van den Berg
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Martini-3 Coarse-Grained Models for the Bacterial Lipopolysaccharide Outer Membrane of Escherichia coli J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Rakesh Vaiwala, K. Ganapathy Ayappa
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Modeling Surface Vibrations and Their Role in Molecular Adsorption: A Generalized Langevin Approach J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-08 Ardavan Farahvash, Mayank Agrawal, Andrew A. Peterson, Adam P. Willard
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Excited-State-Specific Pseudoprojected Coupled-Cluster Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Harrison Tuckman, Eric Neuscamman
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responsefun: Fun with Response Functions in the Algebraic Diagrammatic Construction Framework J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, Dirk R. Rehn
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Accurate and Efficient Prediction of Post-Hartree–Fock Polarizabilities of Condensed-Phase Systems J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Dongbo Zhao, Yilin Zhao, Xin He, Yunzhi Li, Paul W. Ayers, Shubin Liu
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Streamlining and Optimizing Strategies of Electrostatic Parameterization J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Qiang Zhu, Yongxian Wu, Shiji Zhao, Piotr Cieplak, Yong Duan, Ray Luo
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Replica Exchange with Hybrid Tempering Efficiently Samples PGLa Peptide Binding to Anionic Bilayer J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-07 Steven R. Bowers, Christopher Lockhart, Dmitri K. Klimov
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Semiempirical Methods for Molecular Systems in Strong Magnetic Fields J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-06 Chi Y. Cheng, Andrew M. Wibowo-Teale
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Time-Dependent Density Matrix Renormalization Group Method for Quantum Transport with Phonon Coupling in Molecular Junction J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-05 Hengrui Yang, Weitang Li, Jiajun Ren, Zhigang Shuai
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An Algorithm Predicting the Optimal Mechanical Response of Electronic Energy Difference J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-05 Alejandro Jodra, Cristina García-Iriepa, Luis Manuel Frutos
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Interfacing Branching Random Walks with Metropolis Sampling: Constraint Release in Auxiliary-Field Quantum Monte Carlo J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-04 Zhi-Yu Xiao, Hao Shi, Shiwei Zhang
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Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-04 David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen
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Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-04 Susi Lehtola
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Efficient Simulations of Solvent Asymmetry Across Lipid Membranes Using Flat-Bottom Restraints J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-31 Denys Biriukov, Matti Javanainen
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Assessment of an Electrostatic Energy-Based Charge Model for Modeling the Electrostatic Interactions in Water Solvent J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-01 Xianwei Wang, Yiying Wang, Man Guo, Xuechao Wang, Yang Li, John Z.H. Zhang
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Thermo-Field Dynamics Approach to Photo-induced Electronic Transitions Driven by Incoherent Thermal Radiation J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-01 Maxim F. Gelin, Raffaele Borrelli
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Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-01 Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen
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Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-09-01 Paolo Conflitti, Stefano Raniolo, Vittorio Limongelli
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Porous Self-Assemblies Mediated by Dumbbell Particles as Cross-Linking Agents J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-31 Brunno C. Rocha, Harish Vashisth
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Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-30 Jonathan A. Semelak, Ari Zeida, Nicolás O. Foglia, Darío A. Estrin
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Machine Learning Approach Based on a Range-Corrected Deep Potential Model for Efficient Vibrational Frequency Computation J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-31 Jitai Yang, Yang Cong, You Li, Hui Li
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Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-31 Josefine H. Andersen, Sonia Coriani, Christof Hättig
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Prediction of the Peptide–TIM3 Binding Site in Inhibiting TIM3–Galectin 9 Binding Pathways J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-30 Ryan E. Odstrcil, Prashanta Dutta, Jin Liu
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Flexible Gaussian Accelerated Molecular Dynamics to Enhance Biological Sampling J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-30 Oriol Gracia Carmona, Chris Oostenbrink
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Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-30 Van-Quan Vuong, Ka Hung Lee, Aditya A. Savara, Victor Fung, Stephan Irle
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Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method J. Chem. Theory Comput. (IF 5.5) Pub Date : 2023-08-30 Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng, Anna I. Krylov, Thomas-C. Jagau
更新日期：2023-09-26
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