Journal of Chemical Theory and Computation

Article	Citations
Transition Moments for STEOM-CCSD with Core Triples	249
Generation of Quantum Configurational Ensembles Using Approximate Potentials	223
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	222
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	196
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	187
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	164
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	150
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	145
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	127
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	121
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	115
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	114
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	112
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	103
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	100
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	93
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	86
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	85
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	82
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	80
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	78
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	78
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	77
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	76
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	75

Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	74
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	71
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	69
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	67
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	67
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	66
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	66
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	65
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	62
Strategy toward Kinase-Selective Drug Discovery	61
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	61
Issue Publication Information	60
Issue Editorial Masthead	59
Issue Publication Information	59
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	58
Issue Editorial Masthead	58
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	58
Issue Editorial Masthead	58
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	56
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	56
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	54
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	54
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	54
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	54
Scaling Graph Neural Networks to Large Proteins	53
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	53
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	53
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	53
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	53
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	52
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	51
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	51
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	50
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	49
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	49
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	49
The Dynamic Diversity and Invariance of Ab Initio Water	49
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	49
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	49
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	47
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	46
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	45
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	45
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	44
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	44
Local Resampling Trick for Focused Molecular Dynamics	43
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	43
On Sampling Minimum Energy Path	43
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	43
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	43

Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	43
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	42
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	42
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	42
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	42
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	41
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	41
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	41
Unifying Charge-Flow Polarization Models	41
On the Validity of Constant pH Simulations	40
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	40
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	39
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	39
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	39
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	39
All-Atom Biomolecular Simulation in the Exascale Era	39
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	38
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	38
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	37
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	37
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	37
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	37
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	37
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	37
Issue Publication Information	36
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	36
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	36
Issue Editorial Masthead	36
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	36
Issue Editorial Masthead	36
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	36
Halogen Bonding on Water─A Drop in the Ocean?	35
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	35
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	35
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	35
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	35
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations	35
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	35
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	35
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	35
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	35
Issue Publication Information	35
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	35
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	34
Physical Prior Mean Function-Driven Gaussian Processes Search for Minimum-Energy Reaction Paths with a Climbing-Image Nudged Elastic Band: A General Method for Gas-Phase, Interfacial, and Bulk-Phase R	34
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	34
Replica Exchange Nested Sampling	34
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	34
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	34
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	34
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	34
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	34
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	34
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	33
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	33
Optimization of Large Determinant Expansions in Quantum Monte Carlo	33
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	33
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	33
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	33
Reduced Radial Curves of Diatomic Molecules	33
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	33
Jahn–Teller Effect on CF3I Photodissociation Dynamics	33
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	33
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	32
Cherry-Picking Resolvents: Recovering the Valence Contribution in X-ray Two-Photon Absorption within the Core–Valence-Separated Equation-of-Motion Coupled-Cluster Response Theory	32
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	32
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	32
Probability Density Reweighting of High-Temperature Molecular Dynamics	32
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	32
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	32
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	32
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	32
Analytical Forces for the Optimized Effective Potential Calculations	32
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	32
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	32
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	32
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	32
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	31
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	31
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	31

Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	31
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	31
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	31
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	31
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	31
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	31
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	31
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	31
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	30
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	30
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	30
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	30
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	30
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	30
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	30
Quantum Simulation of Molecular Response Properties in the NISQ Era	30
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	30
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	29
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	29
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	29
De Novo Design of Protein-Binding Peptides by Quantum Computing	29
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe–Salpeter Equation	29
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	29
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	29
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	29
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	29
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	29
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	29
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	29
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	29
Improved Protein Model in SPICA Force Field	29
Martini 3 Coarse-Grained Force Field for Cholesterol	29
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	28
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT	28
Modeling Fe(II) Complexes Using Neural Networks	28
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock	28
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	28
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	28
Continuum–Particle Coupling for Polymer Simulations	28
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	28
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	28
All-Electron Plane-Wave Electronic Structure Calculations	28
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	28
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	28
Changing Your Martini Can Still Give You a Hangover	28
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	28
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories	27
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	27
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation	27
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	27
State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects	27
Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenol	27
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	27
Basis-Discretized Surface Hopping for Auger Processes	27
Issue Editorial Masthead	27
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	26
Interconversion of Specific and Equivalent Conductivity of Ions in Electrolyte Solution: Effects of High Ionic Valence and Temperature	26
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants	26
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	26
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	26
Issue Editorial Masthead	26
Six Months as Editor-in-Chief of JCTC: A Reflection	26
Selecting Features for Markov Modeling: A Case Study on HP35	26
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	26
Anharmonic Adsorption Free Energies and Apparent Activation Barriers for Mobile Reactants Based on Molecular Dynamics Simulations	26
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	26
Secondary Conformational Checkpoint in CRISPR-Cas9	26
Issue Publication Information	26
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength	26
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	26
Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software	25
Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality	25
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	25
Modeling Realistic Clay Systems with ClayCode	25
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	25
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking	25
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	25
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	25
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	25
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning	25
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	25
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	25
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	25
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	25
Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations	25
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	25
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events	24
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations	24
Charge-Induced Polarization in Dielectric Particle Systems: A Geometry-Dependent Effect	24
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics	24
Modeling Concentration-dependent Phase Separation Processes Involving Peptides and RNA via Residue-Based Coarse-Graining	24
Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins	24
Comparison of QM Methods for the Evaluation of Halogen−π Interactions for Large-Scale Data Generation	24