Journal of chemical theory and computation

Keyphrases

Publications

volume 20, number 9, 2024

Shi Zhang, Timothy J Giese, Tai-Sung Lee, Darrin M York
Alchemical Enhanced Sampling with Optimized Phase Space Overlap. Journal of chemical theory and computation 20 (9) (2024)
Ismael A Elayan, Laura Rib, Rodrigo Araújo Mendes, Alex Brown
Beyond Explored Functionals: A Computational Journey of Two-Photon Absorption. Journal of chemical theory and computation 20 (9) (2024)
Chiara Ribaldone, Silvia Maria Casassa
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. Journal of chemical theory and computation 20 (9) (2024)
Hiroshi Nakatsuji, Hiroyuki Nakashima
Accurate Scaling Functions of the Scaled Schrödinger Equation. II. Variational Examination of the Correct Scaling Functions with the Free Complement Theory Applied to the Helium Atom. Journal of chemical theory and computation 20 (9) (2024)
Eric M Collins, Krishnan Raghavachari
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme. Journal of chemical theory and computation 20 (9) (2024)
Ofir Blumer, Shlomi Reuveni, Barak Hirshberg
Short-Time Infrequent Metadynamics for Improved Kinetics Inference. Journal of chemical theory and computation 20 (9) (2024)
Leonardo Ratini, Chiara Capecci, Leonardo Guidoni
Natural Orbitals and Sparsity of Quantum Mutual Information. Journal of chemical theory and computation 20 (9) (2024)
Jia-Wei Xu, Jian Hao, Caijie Bu, Yajie Meng, Han Xiao, Minyi Zhang, Chun-Sen Li
XMECP: Reaching State-of-the-Art MECP Optimization in Multiscale Complex Systems. Journal of chemical theory and computation 20 (9) (2024)
Weitang Li, Yufei Ge, Shi-Xin Zhang, Yu-Qin Chen, Shengyu Zhang
Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz. Journal of chemical theory and computation 20 (9) (2024)
Gonzalo Díaz Mirón, Carlos R Lien-Medrano, Debarshi Banerjee, Uriel N Morzan, Michael A Sentef, Ralph Gebauer, Ali A Hassanali
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method. Journal of chemical theory and computation 20 (9) (2024)
Francisco García-González, Juan Carlos Otero, Francisco José Avila Ferrer, Fabrizio Santoro, Daniel Aranda Ruiz
Linear Vibronic Coupling Approach for Surface-Enhanced Raman Scattering: Quantifying the Charge-Transfer Enhancement Mechanism. Journal of chemical theory and computation 20 (9) (2024)
Yang Zheng, Zhigang Ni, Yuqi Wang, Wei Li, Shu-Hua Li
Analytical Gradient Using Cluster-in-Molecule RI-MP2 Method for the Geometry Optimizations of Large Systems. Journal of chemical theory and computation 20 (9) (2024)
Alena Kolaříková, Aurélien Perera
Concentration Fluctuation/Microheterogeneity Duality Illustrated with Aqueous 1,4-Dioxane Mixtures. Journal of chemical theory and computation 20 (9) (2024)
Eugene Raush, Ruben Abagyan, Maxim Totrov
Efficient Generation of Conformer Ensembles Using Internal Coordinates and a Generative Directional Graph Convolution Neural Network. Journal of chemical theory and computation 20 (9) (2024)
Shengheng Yan, Binju Wang, Hai Lin
Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water. Journal of chemical theory and computation 20 (9) (2024)
Vishal Subramanian, Sambit Das, Vikram Gavini
Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn-Sham Density Functional Theory. Journal of chemical theory and computation 20 (9) (2024)
Zengkui Liu, Zailing Song, Xiang Sun
All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Multistate Nonlinear-Response Instantaneous Marcus Theory. Journal of chemical theory and computation 20 (9) (2024)
Dedi Wang, Yihang Wang, Luke Evans, Pratyush Tiwary
From Latent Dynamics to Meaningful Representations. Journal of chemical theory and computation 20 (9) (2024)
Karl Michael Ziems, Erik Rosendahl Kjellgren, Peter Reinholdt, Phillip W K Jensen, Stephan P A Sauer, Jacob Kongsted, Sonia Coriani
Which Options Exist for NISQ-Friendly Linear Response Formulations? Journal of chemical theory and computation 20 (9) (2024)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of chemical theory and computation 20 (9) (2024)
Justin Spiriti, Chung F Wong
Quantitative Prediction of Dissociation Rates of PYK2 Ligands Using Umbrella Sampling and Milestoning. Journal of chemical theory and computation 20 (9) (2024)
Andrew V Marquardt, Mohsen Farshad, Jonathan K Whitmer
Calculating Binding Free Energies in Model Host-Guest Systems with Unrestrained Advanced Sampling. Journal of chemical theory and computation 20 (9) (2024)
Colm Burke, Hesam Makki, Alessandro Troisi
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery. Journal of chemical theory and computation 20 (9) (2024)
Lars Urban, Henryk Laqua, Travis H Thompson, Christian Ochsenfeld
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. Journal of chemical theory and computation 20 (9) (2024)
Ádám B Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G Szalay
Projected Atomic Orbitals As Optimal Virtual Space for Excited State Projection-Based Embedding Calculations. Journal of chemical theory and computation 20 (9) (2024)
Paul Guibourg, Léo Dontot, Pierre-Matthieu Anglade, Benoit Gervais
DFTB Simulation of Charged Clusters Using Machine Learning Charge Inference. Journal of chemical theory and computation 20 (9) (2024)
Brennon L Shanks, Harry W Sullivan, Abdur R Shazed, Michael P Hoepfner
Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models. Journal of chemical theory and computation 20 (9) (2024)
Peter Reinholdt, Erik Rosendahl Kjellgren, Juliane Holst Fuglsbjerg, Karl Michael Ziems, Sonia Coriani, Stephan P A Sauer, Jacob Kongsted
Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer. Journal of chemical theory and computation 20 (9) (2024)
Ernst Dennis Larsson, Frederik Kamper Jørgensen, Peter Reinholdt, Erik Donovan Hedegård, Jacob Kongsted
Simulating X-ray Absorption Spectroscopy in Challenging Environments: Methodological Insights from Water-Solvated Ammonia and Ammonium Systems. Journal of chemical theory and computation 20 (9) (2024)
Ransheng Wang, Zhigang Sun, Millard H Alexander
Development of the Time-Independent Methods for the Cl + H 2 /F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin-Orbit Characteristics. Journal of chemical theory and computation 20 (9) (2024)
Daria Drwal, Katarzyna Pernal, Ewa Pastorczak
Multireference Correlated Oscillator Strengths from Adiabatic Connection Approaches Based on Extended Random Phase Approximation. Journal of chemical theory and computation 20 (9) (2024)
Peter Schwerdtfeger, David J Wales
100 Years of the Lennard-Jones Potential. Journal of chemical theory and computation 20 (9) (2024)
Nicolas G Cartier, Klaas J H Giesbertz
Exploiting the Hessian for a Better Convergence of the SCF-RDMFT Procedure. Journal of chemical theory and computation 20 (9) (2024)
Scott E Smart, Davis M Welakuh, Prineha Narang
Many-Body Excited States with a Contracted Quantum Eigensolver. Journal of chemical theory and computation 20 (9) (2024)
Justin Provazza, Klaas Gunst, Huanchen Zhai, Garnet Kin-Lic Chan, Toru Shiozaki, Nicholas C Rubin, Alec F White
Fast Emulation of Fermionic Circuits with Matrix Product States. Journal of chemical theory and computation 20 (9) (2024)
Lukas Schreder, Sandra Luber
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals. Journal of chemical theory and computation 20 (9) (2024)
Xiang-Yang Liu, Sheng-Rui Wang, Wei-Hai Fang, Ganglong Cui
Nuclear Quantum Effects on Nonadiabatic Dynamics of a Green Fluorescent Protein Chromophore Analogue: Ring-Polymer Surface-Hopping Simulation. Journal of chemical theory and computation 20 (9) (2024)
Subarna Sasmal, Triasha Pal, Glen M Hocky, Martin McCullagh
Quantifying Unbiased Conformational Ensembles from Biased Simulations Using ShapeGMM. Journal of chemical theory and computation 20 (9) (2024)
Siebe Vanlommel, Sander Borgmans, C Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort, Eric Breynaert, Veronique Van Speybroeck
Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks. Journal of chemical theory and computation 20 (9) (2024)
Kentaro Hino, Yuki Kurashige
Encoding a Many-Body Potential Energy Surface into a Grid-Based Matrix Product Operator. Journal of chemical theory and computation 20 (9) (2024)
Yu Cao, Jin Zhu, Jian-Long Kou, D Peter Tieleman, Qing Liang
Unveiling Interactions of Tumor-Targeting Nanoparticles with Lipid Bilayers Using a Titratable Martini Model. Journal of chemical theory and computation 20 (9) (2024)
Elli Selenius, Alec Elías Sigurdarson, Yorick L A Schmerwitz, Gianluca Levi
Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States. Journal of chemical theory and computation 20 (9) (2024)
Loïc Dumortier, Céline Chizallet, Benoit Creton, Theodorus de Bruin, Toon Verstraelen
Managing Expectations and Imbalanced Training Data in Reactive Force Field Development: An Application to Water Adsorption on Alumina. Journal of chemical theory and computation 20 (9) (2024)
Chong Sun, Fei Gao, Gustavo E Scuseria
Selected Nonorthogonal Configuration Interaction with Compressed Single and Double Excitations. Journal of chemical theory and computation 20 (9) (2024)
Leonardo Araujo, Caroline Lasser, Burkhard Schmidt
FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability. Journal of chemical theory and computation 20 (9) (2024)
Athanasios Papastathopoulos-Katsaros, Thomas M Henderson, Gustavo E Scuseria
Linear Combinations of Cluster Mean-Field States Applied to Spin Systems. Journal of chemical theory and computation 20 (9) (2024)
Tommaso Giovannini, Marco Scavino, Eirik F Kjønstad
Time-Dependent Multilevel Density Functional Theory. Journal of chemical theory and computation 20 (9) (2024)
Jakob S Kottmann, Francesco Scala
Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design. Journal of chemical theory and computation 20 (9) (2024)
Shuxin Zhao, Jin Liu, Zhicheng Zuo
Secondary Conformational Checkpoint in CRISPR-Cas9. Journal of chemical theory and computation 20 (9) (2024)
Mood Mohan, Karuna Devi Jetti, Micholas Dean Smith, Omar N Demerdash, Michelle K Kidder, Micholas D Smith
Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents. Journal of chemical theory and computation 20 (9) (2024)