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Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Daria Drwal, Katarzyna Pernal, Ewa Pastorczak
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Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Nicolas G. Cartier, Klaas J. H. Giesbertz
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100 Years of the Lennard-Jones Potential J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Peter Schwerdtfeger, David J. Wales
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Short-Time Infrequent Metadynamics for Improved Kinetics Inference J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
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Alchemical Enhanced Sampling with Optimized Phase Space Overlap J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Shi Zhang, Timothy J. Giese, Tai-Sung Lee, Darrin M. York
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Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-26 Eugene Raush, Ruben Abagyan, Maxim Totrov
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Which Options Exist for NISQ-Friendly Linear Response Formulations? J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-25 Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W. K. Jensen, Stephan P. A. Sauer, Jacob Kongsted, Sonia Coriani
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Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn–Sham Density Functional Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-25 Vishal Subramanian, Sambit Das, Vikram Gavini
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Fast Emulation of Fermionic Circuits with Matrix Product States J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-25 Justin Provazza, Klaas Gunst, Huanchen Zhai, Garnet K.-L. Chan, Toru Shiozaki, Nicholas C. Rubin, Alec F. White
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Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-25 Subarna Sasmal, Triasha Pal, Glen M. Hocky, Martin McCullagh
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Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-25 Lukas Schreder, Sandra Luber
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Born–Oppenheimer Molecular Dynamics with a Linear Combination of Atomic Orbitals and Hybrid Functionals for Condensed Matter Simulations Made Possible. Theory and Performance for the Microcanonical and Canonical Ensembles J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Chiara Ribaldone, Silvia Casassa
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Natural Orbitals and Sparsity of Quantum Mutual Information J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-24 Leonardo Ratini, Chiara Capecci, Leonardo Guidoni
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All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-24 Zengkui Liu, Zailing Song, Xiang Sun
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Nuclear Quantum Effects on Nonadiabatic Dynamics of a Green Fluorescent Protein Chromophore Analogue: Ring-Polymer Surface-Hopping Simulation J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-24 Xiang-Yang Liu, Sheng-Rui Wang, Wei-Hai Fang, Ganglong Cui
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XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-23 Jiawei Xu, Jian Hao, Caijie Bu, Yajie Meng, Han Xiao, Minyi Zhang, Chunsen Li
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Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Siebe Vanlommel, Sander Borgmans, C. Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort, Eric Breynaert, Veronique Van Speybroeck
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Time-Dependent Multilevel Density Functional Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Tommaso Giovannini, Marco Scavino, Henrik Koch
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Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Kentaro Hino, Yuki Kurashige
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Unveiling Interactions of Tumor-Targeting Nanoparticles with Lipid Bilayers Using a Titratable Martini Model J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Yu Cao, Jin Zhu, Jianlong Kou, D. Peter Tieleman, Qing Liang
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From Latent Dynamics to Meaningful Representations J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-22 Dedi Wang, Yihang Wang, Luke Evans, Pratyush Tiwary
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From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-20 Colm Burke, Hesam Makki, Alessandro Troisi
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Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar, Laura Gagliardi
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Understanding and Predicting the Spatially Resolved Adsorption Properties of Nanoporous Materials J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Yangzesheng Sun, J. Ilja Siepmann
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Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Weitang Li, Yufei Ge, Shi-Xin Zhang, Yu-Qin Chen, Shengyu Zhang
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Quantitative Prediction of Dissociation Rates of PYK2 Ligands Using Umbrella Sampling and Milestoning J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Justin Spiriti, Chung F. Wong
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Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Chong Sun, Fei Gao, Gustavo E. Scuseria
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Calculating Binding Free Energies in Model Host–Guest Systems with Unrestrained Advanced Sampling J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-18 Andrew V. Marquardt, Mohsen Farshad, Jonathan K. Whitmer
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Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-19 Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen
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Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-18 Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee, Uriel N. Morzan, Michael A. Sentef, Ralph Gebauer, Ali Hassanali
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Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-17 Eric M. Collins, Krishnan Raghavachari
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Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-16 Jakob S. Kottmann, Francesco Scala
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Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-16 Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay
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Secondary Conformational Checkpoint in CRISPR-Cas9 J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-16 Shuxin Zhao, Jin Liu, Zhicheng Zuo
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Efficient Exploitation of Numerical Quadrature with Distance-Dependent Integral Screening in Explicitly Correlated F12 Theory: Linear Scaling Evaluation of the Most Expensive RI-MP2-F12 Term J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-16 Lars Urban, Henryk Laqua, Travis H. Thompson, Christian Ochsenfeld
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Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-16 Yang Zheng, Zhigang Ni, Yuqi Wang, Wei Li, Shuhua Li
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Data-Driven Path Collective Variables J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-15 Arthur France-Lanord, Hadrien Vroylandt, Mathieu Salanne, Benjamin Rotenberg, A. Marco Saitta, Fabio Pietrucci
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Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-12 Nguyen Thanh Phuc
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State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-12 Ruhee D’Cunha, Matthew Otten, Matthew R. Hermes, Laura Gagliardi, Stephen K. Gray
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The Role of Aqueous Solvation on the Intersystem Crossing of Nitrophenols J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-12 Eva Vandaele, Momir Mališ, Sandra Luber
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PeSTo-Carbs: Geometric Deep Learning for Prediction of Protein–Carbohydrate Binding Interfaces J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-11 Parth Bibekar, Lucien Krapp, Matteo Dal Peraro
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Calculating Potential Energy Surfaces with Quantum Computers by Measuring Only the Density Along Adiabatic Transitions J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-11 James Brown
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Accurate Memory Kernel Extraction from Discretized Time-Series Data J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-11 Lucas Tepper, Benjamin Dalton, Roland R. Netz
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Bayesian Mechanistic Inference, Statistical Mechanics, and a New Era for Monte Carlo J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-11 Daniel M. Zuckerman, August George
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Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-11 Fabien Bruneval, Arno Förster
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Comprehensive Characterization of LAT1 Cholesterol-Binding Sites J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-10 Keino Hutchinson, Avner Schlessinger
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Qubit Count Reduction by Orthogonally Constrained Orbital Optimization for Variational Quantum Excited-State Solvers J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-10 Joel Bierman, Yingzhou Li, Jianfeng Lu
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Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-10 Chia-Nan Yeh, Miguel A. Morales
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High-Quality Local Pseudopotentials for Metals J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-10 Yu-Chieh Chi, Chen Huang
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Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-10 Risnita Vicky Listyarini, Bernhard M. Kriesche, Thomas S. Hofer
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No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-09 Paul L. Houston, Chen Qu, Qi Yu, Priyanka Pandey, Riccardo Conte, Apurba Nandi, Joel M. Bowman
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Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-09 Saientan Bag, Melissa K. Meinel, Florian Müller-Plathe
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Linear Scaling Incremental Scheme for Correlation Energies with Embedding Generated Virtuals J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-08 Ilyas Türkmen, Michael Dolg
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Balancing Group I Monatomic Ion–Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-08 Yiling Nan, Alexander D. MacKerell, Jr.
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Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-08 Shiv Kumar, Ananth Govind Rajan
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Sampling a Rare Protein Transition Using Quantum Annealing J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-08 Danial Ghamari, Roberto Covino, Pietro Faccioli
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Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-04 Gabriela Drabik, Mariusz Radoń
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Machine-Learned Kohn–Sham Hamiltonian Mapping for Nonadiabatic Molecular Dynamics J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-06 Mohammad Shakiba, Alexey V. Akimov
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Tensorial Properties via the Neuroevolution Potential Framework: Fast Simulation of Infrared and Raman Spectra J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-04 Nan Xu, Petter Rosander, Christian Schäfer, Eric Lindgren, Nicklas Österbacka, Mandi Fang, Wei Chen, Yi He, Zheyong Fan, Paul Erhart
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Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials J. Chem. Theory Comput. (IF 5.5) Pub Date : 2024-04-04 Ming Wen, Vibin Abraham, Gaurav Harsha, Avijit Shee, K. Birgitta Whaley, Dominika Zgid