Journal of Chemical Theory and Computation

Article	Citations
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	1588
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	1154
Generation of Quantum Configurational Ensembles Using Approximate Potentials	347
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	257
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	217
Transition Moments for STEOM-CCSD with Core Triples	197
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	167
The Dynamic Diversity and Invariance of Ab Initio Water	163
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	159
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	136
Issue Editorial Masthead	131
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	129
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	128
Issue Publication Information	119
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	110
Issue Publication Information	104
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	103
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	99
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	97
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	95
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	95
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	94
Issue Editorial Masthead	92
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	90
Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features	86

Issue Editorial Masthead	84
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	83
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	79
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	72
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	72
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	69
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework	66
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	66
Scaling Graph Neural Networks to Large Proteins	65
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	63
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	63
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	62
Reinforcement Learning Configuration Interaction	62
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	60
Staggered Mesh Method for Correlation Energy Calculations of Solids: Second-Order Møller–Plesset Perturbation Theory	58
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	57
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	57
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	57
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	56
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	55
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	55
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	55
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	54
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	53
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	52
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	52
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	51
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	50
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	50
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	50
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	49
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	49
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	49
On Sampling Minimum Energy Path	49
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	49
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	48
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	47
All-Atom Biomolecular Simulation in the Exascale Era	47
Local Resampling Trick for Focused Molecular Dynamics	47
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	46
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	46
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	46
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	46
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	45
Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals	45
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	45
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	44
Unifying Charge-Flow Polarization Models	44
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	44
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	43

BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	43
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	42
On the Validity of Constant pH Simulations	42
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	42
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	41
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	41
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	40
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	40
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	40
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	39
Optimized Hydrogen Mass Repartitioning Scheme Combined with Accurate Temperature/Pressure Evaluations for Thermodynamic and Kinetic Properties of Biological Systems	39
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	39
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	39
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	38
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	38
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	38
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	38
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	38
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	38
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	37
Strategy toward Kinase-Selective Drug Discovery	37
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	37
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	37
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	37
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	37
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	37
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	36
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	36
Issue Publication Information	36
Issue Editorial Masthead	36
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	36
Quantum Simulation of Molecular Response Properties in the NISQ Era	36
Issue Editorial Masthead	36
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	35
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	35
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	35
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	35
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	35
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	35
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	35
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	35
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	34
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	34
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	34
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	34
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	34
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	33
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	33
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	33
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	33
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	33
Changing Your Martini Can Still Give You a Hangover	33
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	33
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	33
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	32
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	32
Optimization of Large Determinant Expansions in Quantum Monte Carlo	32
Jahn–Teller Effect on CF3I Photodissociation Dynamics	32
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	32
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	32
Continuum–Particle Coupling for Polymer Simulations	32
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	32
Reduced Radial Curves of Diatomic Molecules	31
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	31
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	31
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	31
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	31
Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach	31
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	31
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	31
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	31
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	31
Probability Density Reweighting of High-Temperature Molecular Dynamics	31
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	31
Analytical Forces for the Optimized Effective Potential Calculations	31
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	31
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	31
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	30
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	30
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	30

Halogen Bonding on Water─A Drop in the Ocean?	30
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	30
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	30
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	30
Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2	30
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	30
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	30
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	29
Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein	29
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	29
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	29
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	29
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	29
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	29
Improved Protein Model in SPICA Force Field	29
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	29
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	29
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	29
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	29
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	29
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	29
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	29
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	29
Toward Convergence in Free Energy Calculations for Protein Conformational Changes: A Case Study on the Thin Gate of Mhp1 Transporter	29
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	29
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	28
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	28
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	28
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	28
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	28
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	28
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	28
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	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
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	28
All-Electron Plane-Wave Electronic Structure Calculations	28
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	28
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	28
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	28
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model	28
Martini 3 Coarse-Grained Force Field for Cholesterol	28
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	28
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	27
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics	27
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories	27
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	27
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	27
Modeling Fe(II) Complexes Using Neural Networks	27
NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution	27
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	27
DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces	27
Exchange Spin Coupling in Optically Excited States	27
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation	27
Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”	26
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	26
Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality	26
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	26
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	26
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength	26
Six Months as Editor-in-Chief of JCTC: A Reflection	26
Issue Editorial Masthead	26
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	26
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	26
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	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
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	26
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	26
Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics	26
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding	26
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	25
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	25
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	25
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	25
Selecting Features for Markov Modeling: A Case Study on HP35	25
Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method	25
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	25
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning	25
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes	25
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	25
Modeling Realistic Clay Systems with ClayCode	25
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	25
Construction of a Deep Neural Network Energy Function for Protein Physics	25
Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field	24
Coarse-Grained Model of Disordered RNA for Simulations of Biomolecular Condensates	24
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	24
Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection	24
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	24
A Screening Condition Imposed Stochastic Approximation for Long-Range Electrostatic Correlations	24
Assessment of the Accuracy of DFT-Predicted Li+–Nucleic Acid Binding Energies	24
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations	24
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock	24
Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins	24