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Modified Activation-Relaxation Technique (ARTn) Method Tuned for Efficient Identification of Transition States in Surface Reactions J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-06 Jisu Jung, Hyungmin An, Jinhee Lee, Seungwu Han
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Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Iryna Knysh, Filippo Lipparini, Aymeric Blondel, Ivan Duchemin, Xavier Blase, Pierre-François Loos, Denis Jacquemin
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Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-06 Ziwei Chai, Sandra Luber
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OLIVES: A Go̅-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Kasper B. Pedersen, Luís Borges-Araújo, Amanda D. Stange, Paulo C. T. Souza, Siewert J. Marrink, Birgit Schiøtt
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Quantum Dynamics from Classical Trajectories J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Rafael S. Mattos, Saikat Mukherjee, Mario Barbatti
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Reaction Networks Resemble Low-Dimensional Regular Lattices J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Miko M. Stulajter, Dmitrij Rappoport
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Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Hao Zhao, Fernando Bresme
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Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-05 Yufen Yao, Runduo Liu, Wenchao Li, Wanyi Huang, Yijun Lai, Hai-Bin Luo, Zhe Li
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Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Mikael Kovtun, Eleftherios Lambros, Aodong Liu, Diandong Tang, David B. Williams-Young, Xiaosong Li
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Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-04 Eric Boittier, Kai Töpfer, Mike Devereux, Markus Meuwly
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Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-04 Lea M. Ibele, Arshad Memhood, Benjamin G. Levine, Davide Avagliano
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Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-04 Ziad Fakhoury, Gabriele C. Sosso, Scott Habershon
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Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Zhengxuan Yin, Lixin Xiong, Neil Qiang Su
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Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Alexandre Blanco-González, Anika Wurl, Tiago Mendes Ferreira, Ángel Piñeiro, Rebeca Garcia-Fandino
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Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Jerzy Cioslowski, Krzysztof Strasburger
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Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Hannes H. Loeffler, Shunzhou Wan, Marco Klähn, Agastya P. Bhati, Peter V. Coveney
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A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Titouan Duston, Zhen Tao, Xuezhi Bian, Mansi Bhati, Jonathan Rawlinson, Robert G. Littlejohn, Zheng Pei, Yihan Shao, Joseph E. Subotnik
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Polarizable Continuum Models and Green’s Function GW Formalism: On the Dynamics of the Solvent Electrons J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Ivan Duchemin, David Amblard, Xavier Blase
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Exact Theory Applied to the Lithium Atom J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-03 Hiroshi Nakatsuji, Hiroyuki Nakashima
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Coarse-Grained Molecular Dynamics with Normalizing Flows J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-02 Samuel Tamagnone, Alessandro Laio, Marylou Gabrié
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Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-02 Tianyi Shi, Zhenling Wang, Abdulrahman Aldossary, Yang Liu, Xiaoye S. Li, Martin Head-Gordon
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Ab Initio Simulation of Liquid Water without Artificial High Temperature J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-09-01 Chenyu Wang, Wei Tian, Ke Zhou
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Multiconfigurational Surface Hopping: a Time-Dependent Variational Approach with Momentum-Jump Trajectories J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-31 Guijie Li, Zhecun Shi, Lei Huang, Linjun Wang
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Accurate Vibrational and Ro-Vibrational Contributions to the Properties of Large Molecules by a New Engine Employing Curvilinear Internal Coordinates and Vibrational Perturbation Theory to Second Order J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-31 Marco Mendolicchio, Vincenzo Barone
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Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 Hyeondeok Shin, Kevin Gasperich, Tomas Rojas, Anh T. Ngo, Jaron T. Krogel, Anouar Benali
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Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 Thantip Roongcharoen, Giorgio Conter, Luca Sementa, Giacomo Melani, Alessandro Fortunelli
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Variational Vibrational States of Methanol (12D) J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 Ayaki Sunaga, Gustavo Avila, Edit Mátyus
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An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 P. Bernát Szabó, Zeno Schätzle, Michael T. Entwistle, Frank Noé
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Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 Tingting Zhao, Devin. A. Matthews
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The Staggered Mesh Method: Accurate Exact Exchange Toward the Thermodynamic Limit for Solids J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-30 Stephen Jon Quiton, Hamlin Wu, Xin Xing, Lin Lin, Martin Head-Gordon
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Cavity-Mediated Enhancement of the Energy Transfer in the Reduced Fenna–Matthews–Olson Complex J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Luis E. Herrera Rodríguez, Aarti Sindhu, Kennet J. Rueda Espinosa, Alexei A. Kananenka
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Molecular Ionization Energies from GW and Hartree–Fock Theory: Polarizability, Screening, and Self-Energy Vertex Corrections J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Charles H. Patterson
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Theoretical Investigations and Comparisons of the Amorphous Structures of Adamantane-like Cluster Materials Utilizing Molecular Dynamics Simulations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-29 Sebastian Schwan, Benjamin D. Klee, Niklas Rinn, Peter R. Schreiner, Stefanie Dehnen, Wolf-Christian Pilgrim, Doreen Mollenhauer
Cluster materials of the composition AdR4 (Ad = adamantane, R = organic substituent) and [(RT)4E6] (R = organic substituent; T = Si, Ge, Sn; and E = S, Se, Te) exhibit directional white light emission or produce second harmonics when irradiated with a continuous wave infrared laser source. The nature of the nonlinear optical properties correlates with the macroscopic structures of the cluster materials
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Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-29 Dávid Mester, Péter R. Nagy, Mihály Kállay
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van der Waals Radii of Free and Bonded Atoms from Hydrogen (Z = 1) to Oganesson (Z = 118) J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-29 Jorge Charry, Alexandre Tkatchenko
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Deep Learning Potential Assisted Prediction of Local Structure and Thermophysical Properties of the SrCl2–KCl–MgCl2 Melt J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-28 Jia Zhao, Taixi Feng, Guimin Lu
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Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings, Frank De Proft
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Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Ksenia Korshunova, Julius Kiuru, Juho Liekkinen, Giray Enkavi, Ilpo Vattulainen, Bart M. H. Bruininks
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Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Jeheon Woo, Woo Youn Kim, Sunghwan Choi
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Optimized Collective Variable for Collapse Transition in Linear Hydrophobic Polymers: Importance of Hydration Water and End-to-End Distance J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Saikat Dhibar, Biman Jana
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Convergence Analysis of the Stochastic Resolution of Identity: Comparing Hutchinson to Hutch++ for the Second-Order Green’s Function J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Leopoldo Mejía, Sandeep Sharma, Roi Baer, Garnet Kin-Lic Chan, Eran Rabani
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Multi-GPU RI-HF Energies and Analytic Gradients─Toward High-Throughput Ab Initio Molecular Dynamics J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-27 Ryan Stocks, Elise Palethorpe, Giuseppe M. J. Barca
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Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-26 Kewei Sun, Luis Vasquez, Raffaele Borrelli, Lipeng Chen, Yang Zhao, Maxim F. Gelin
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Learning Adsorption Patterns on Amorphous Surfaces J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-26 Mattia Turchi, Sandra Galmarini, Ivan Lunati
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Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-26 Ricky Nencini, Carmelo Tempra, Denys Biriukov, Miguel Riopedre-Fernandez, Victor Cruces Chamorro, Jakub Polák, Philip E. Mason, Daniel Ondo, Jan Heyda, O. H. Samuli Ollila, Pavel Jungwirth, Matti Javanainen, Hector Martinez-Seara
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Training Machine-Learned Density Functionals on Band Gaps J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-23 Kyle Bystrom, Stefano Falletta, Boris Kozinsky
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Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-22 Gopal R. Iyer, Noah Whelpley, Juha Tiihonen, Paul R. C. Kent, Jaron T. Krogel, Brenda M. Rubenstein
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Exploring the Polymorphism of Dicalcium Silicates Using Transfer Learning Enhanced Machine Learning Atomic Potentials J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-22 Jon López-Zorrilla, Xabier M. Aretxabaleta, Hegoi Manzano
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Assessment of Four Theoretical Approaches to Predict Protein Flexibility in the Crystal Phase and Solution J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-22 Ł. J. Dziadek, A. K. Sieradzan, C. Czaplewski, M. Zalewski, F. Banaś, M. Toczek, W. Nisterenko, S. Grudinin, A. Liwo, A. Giełdoń
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Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-20 Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Gross, Kai Leonhard
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A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-19 Janak Prabhu, Matteo Frigerio, Emanuele Petretto, Pablo Campomanes, Stefan Salentinig, Stefano Vanni
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Kinetic Diagram Analysis: A Python Library for Calculating Steady-State Observables of Biochemical Systems Analytically J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-19 Nikolaus Carl Awtrey, Oliver Beckstein
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Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-19 Nathan Boulangeot, Florian Brix, Frédéric Sur, Émilie Gaudry
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Construction of Antisymmetric Variational Quantum States with Real Space Representation J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-19 Takahiro Horiba, Soichi Shirai, Hirotoshi Hirai
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Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-19 Robin Feldmann, Markus Reiher
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Tensor-Train Format Hierarchical Equations of Motion Formalism: Charge Transfer in Organic Semiconductors via Dissipative Holstein Models J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-17 Hideaki Takahashi, Raffaele Borrelli
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Accelerating Fourth-Generation Machine Learning Potentials Using Quasi-Linear Scaling Particle Mesh Charge Equilibration J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-16 Moritz Gubler, Jonas A. Finkler, Moritz R. Schäfer, Jörg Behler, Stefan Goedecker
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phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-16 Lauren E. Raguette, Abbigayle E. Cuomo, Kellon A. A. Belfon, Chuan Tian, Victoria Hazoglou, Gabriela Witek, Stephen M. Telehany, Qin Wu, Carlos Simmerling
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SPRank─A Knowledge-Based Scoring Function for RNA-Ligand Pose Prediction and Virtual Screening J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-16 Yuanzhe Zhou, Yangwei Jiang, Shi-Jie Chen
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On the Power and Challenges of Atomistic Molecular Dynamics to Investigate RNA Molecules J. Chem. Theory Comput. (IF 5.7) Pub Date : 2024-08-16 Stefano Muscat, Gianfranco Martino, Jacopo Manigrasso, Marco Marcia, Marco De Vivo
更新日期：2024-09-06
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