Journal of Chemical Theory and Computation

Article	Citations
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	354
Issue Publication Information	333
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	333
Issue Publication Information	292
Issue Editorial Masthead	269
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	210
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	182
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	179
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	169
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	165
On Sampling Minimum Energy Path	128
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	123
Local Resampling Trick for Focused Molecular Dynamics	117
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	115
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	110
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	105
Metallicious : Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	98
Issue Editorial Masthead	95
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	91
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	91
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	90
Transition Moments for STEOM-CCSD with Core Triples	89
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	89
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	89
Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing	87

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules	85
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	85
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	83
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	83
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	83
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	81
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	80
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	80
The Dynamic Diversity and Invariance of Ab Initio Water	77
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States	76
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	75
Evaluation of protein–RNA Docking Web Servers for Template-Free Docking and Comparison with the AlphaFold Server	75
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	74
MolCluster: An Unsupervised Framework for Multiscale Molecular Representations with Physically Consistent Resolution Control	73
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	73
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	73
A General Stiffness-Scaling Framework for Accelerating Graph-Theoretical Kinetic Monte Carlo Simulations	71
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	70
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	68
Semiclassical Multi-State Dynamics of High-Energy O + O 2 Collisions: Influence of Electronic Excitation on Energy Relaxation	67
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	67
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	66
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	66
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	65
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	62
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	62
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	59
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	58
All-Atom Biomolecular Simulation in the Exascale Era	58
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	57
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	57
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	56
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	56
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	55
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	54
Comparing Empirical and Physics-Based Models of Intermolecular Dispersion and Repulsion Energies	53
Efficient and Accurate Modeling of Anisotropic Electrostatic Landscapes in Amorphous Organic Semiconductor Films	53
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	52
Strategy toward Kinase-Selective Drug Discovery	52
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	51
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	51
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	50
Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins	50
Scaling Graph Neural Networks to Large Proteins	49
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	49
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	49
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	49
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	48
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	48
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	47

Predicting and Decoding Allosteric Binding Sites Using Protein Language Models and Structure-Based Machine Learning: An Energy Landscape-Guided Explainable AI Framework	47
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	47
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	46
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	46
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	46
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	45
Unifying Charge-Flow Polarization Models	45
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	45
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	45
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	44
A State-Averaged Formulation for Variational Multiconfigurational Pair-Density Functional Theory	44
On-the-Fly Trajectory Simulation of Two-Pulse, Three-Pulse, and Higher-Order Pump–Probe Signals	44
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	43
Predicting S 1 TDDFT Energies from ZINDO Calculations Using Message-Passing ΔML with Electronically Informed Descriptors	43
Accurate and Rapid Prediction of Protein p K a : Protein Language Models Reveal the Sequence–p K	42
On the Validity of Constant pH Simulations	42
WaveMixings.jl: A Julia Package for Computing Time-Resolved Nonlinear Electronic Spectra from on-the-Fly Quasi-Classical Trajectories	42
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	42
Coarse-Grained Martini 3 Model of Chondroitin Sulfate A	42
Hitchhikers Guide To Training More General Machine Learning Potentials in Heterogeneous Catalysis	42
DARMN: Domain-Aware Residual Feature Modulation Network for Multidomain Protein Dynamic Inter-Residue Contact Prediction	42
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	41
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	41
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	41
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	40
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	40
Issue Editorial Masthead	40
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	40
Issue Publication Information	40
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	40
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	40
Issue Editorial Masthead	40
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	39
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	39
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	39
Halogen Bonding on Water─A Drop in the Ocean?	39
Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes	39
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	39
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	39
Issue Publication Information	39
Optimization of Large Determinant Expansions in Quantum Monte Carlo	39
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	38
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	38
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	38
Accurate and Efficient Calculation of Protein–Ligand Interaction Energies Using an Electrostatically Embedded Fragmentation Method	38
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	38
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations	37
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	37
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	37
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	37
Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine Learning	37
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	37
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space	37
Decoding RNA Structural Ensembles: Energy Landscape Exploration of the TAR Stemloop	37
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	37
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	37
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	37
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	37
Jahn–Teller Effect on CF3I Photodissociation Dynamics	36
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	36
Accelerated Percolation Path Identification in Twisted Bilayer Graphene	36
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	36
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	36
Multistate Iterative Qubit Coupled Cluster (MS-iQCC): A Quantum-Inspired, State-Averaged Approach to Ground- And Excited-State Energies	36
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	36
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport	36
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN	35
Reduced Radial Curves of Diatomic Molecules	35
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	35
Benchmarking Alchemical Relative Binding Free Energy Calculations for Nucleotide Binding to Multimeric ATPases	35
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	35
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	35
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	35
Continuum–Particle Coupling for Polymer Simulations	35
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	34
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model	34
Packed by the Surface: Relating Surface Structure and Solvation Properties at Solid/Water Interfaces	34
Replica Exchange Nested Sampling	34
A Restriction-Based Configuration Interaction Approach Based on LC-DFTB: An Efficient Method for Field-Induced Charge Transfer in Molecular Systems	34
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	34

Adaptive Tensor Train Metadynamics for High-Dimensional Free Energy Exploration	34
All-Electron Plane-Wave Electronic Structure Calculations	34
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	34
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	34
Linear Response Selected Configuration Interaction	34
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	34
Low-Scaling GW Calculations of Quasi-Particle Energies for Extended Systems within the Numerical Atomic Orbital Framework	34
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	33
Volume Dependence of Contact Angle in Nanodroplets: Interface Layering Contributions beyond the Standard Line Tension	33
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	33
Computational Characterization of DNA Catenanes	33
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl – Channel	33
Quantum Simulation of Molecular Response Properties in the NISQ Era	33
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	33
Combining Coarse-Grained Reactive Molecular Dynamics with an Enhanced-Sampling Method for MFI Zeolite Crystallization	33
Changing Your Martini Can Still Give You a Hangover	33
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	33
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	32
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	32
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	32
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	32
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	32
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	32
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	32
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	32
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT	32
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	32
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	32
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	32
De Novo Design of Protein-Binding Peptides by Quantum Computing	32
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	32
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	32
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills	32
Martini 3 Coarse-Grained Force Field for Cholesterol	32
Improved Protein Model in SPICA Force Field	32
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	31
Adaptive Vibrational Coordinates via Symmetry-Aware Normalizing Flows	31
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	31
Analytical Gradients of Random-Phase Approximation Plus Corrections from Renormalized Single Excitations	31
A Systematic Survey and Benchmark of Deep Learning for Molecular Property Prediction in the Foundation Model Era	31
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	31
Analytical Forces for the Optimized Effective Potential Calculations	31
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	31
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	31
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	31
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	31
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	31
Probability Density Reweighting of High-Temperature Molecular Dynamics	31
A Local Charge State Fixation Approach for Resolving Charge-Flow Problems in Reorganization Energy Calculations of Electron Transfer in Donor–Bridge–Acceptor Systems	31
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	31
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	31
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	30
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	30
Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules	30
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe–Salpeter Equation	30
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	30
SMC-X: A Distributed, Scalable Monte Carlo Simulation Method for Chemically Complex Alloys	30
Statistical Mechanics of a 2D Material in a Gas Reservoir	30
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	30
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	30
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	30
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	30
Construction of a Deep Neural Network Energy Function for Protein Physics	29
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	29
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	29
Issue Editorial Masthead	29
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	29
Modeling Concentration-dependent Phase Separation Processes Involving Peptides and RNA via Residue-Based Coarse-Graining	29
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	29
Issue Publication Information	29
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	29
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	29
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	29
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics	29
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era	29
Bayesian Optimization of the Coarse-Grained Force Field for Ions and Ionic Surfactants Based on a Polarizable Water Model	29
Issue Editorial Masthead	29
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	29
Modeling Realistic Clay Systems with ClayCode	28
State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects	28
Issue Editorial Masthead	28
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock	28
Charge-Induced Polarization in Dielectric Particle Systems: A Geometry-Dependent Effect	28
Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection	28
Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional	28
Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost	28
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	28
Analytic Evaluation of Energy First Derivatives for Cholesky Decomposition-Based Relativistic Two-Component Coupled-Cluster Methods	28
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	28
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method	28
Enhanced Representation-Based Sampling for the Efficient Generation of Data Sets for Machine-Learned Interatomic Potentials	28
Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene	28
Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field	28
Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality	27
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	27