Journal of Chemical Theory and Computation

Article	Citations
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	315
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	299
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	286
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	263
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	236
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	176
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	159
Evaluation of protein–RNA Docking Web Servers for Template-Free Docking and Comparison with the AlphaFold Server	157
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States	155
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	153
Strategy toward Kinase-Selective Drug Discovery	148
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	130
Metallicious : Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	123
WaveMixings.jl: A Julia Package for Computing Time-Resolved Nonlinear Electronic Spectra from on-the-Fly Quasi-Classical Trajectories	117
Scaling Graph Neural Networks to Large Proteins	108
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	107
Issue Publication Information	103
Issue Publication Information	95
Issue Editorial Masthead	94
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	91
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	86
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	85
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	83
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	82
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	81

Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	78
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	78
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	78
The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules	78
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	77
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	75
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	75
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	74
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	74
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	70
The Dynamic Diversity and Invariance of Ab Initio Water	69
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	68
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	68
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	67
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	64
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	64
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	64
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	63
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	61
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	61
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	61
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	61
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	61
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	59
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	57
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	56
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	56
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	56
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	55
Local Resampling Trick for Focused Molecular Dynamics	54
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	54
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	53
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	53
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	52
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	52
Predicting S 1 TDDFT Energies from ZINDO Calculations Using Message-Passing ΔML with Electronically Informed Descriptors	51
MolCluster: An Unsupervised Framework for Multiscale Molecular Representations with Physically Consistent Resolution Control	51
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	50
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	49
All-Atom Biomolecular Simulation in the Exascale Era	49
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	49
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	48
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	48
On Sampling Minimum Energy Path	48
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	47
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	47
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	47
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	46
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	46
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	46

Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	46
Issue Editorial Masthead	45
Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing	45
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	45
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	44
Transition Moments for STEOM-CCSD with Core Triples	44
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	44
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	44
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	44
Accurate and Rapid Prediction of Protein p K a : Protein Language Models Reveal the Sequence–p K	44
On the Validity of Constant pH Simulations	43
A General Stiffness-Scaling Framework for Accelerating Graph-Theoretical Kinetic Monte Carlo Simulations	43
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	43
Unifying Charge-Flow Polarization Models	42
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	42
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	42
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	42
Hitchhikers Guide To Training More General Machine Learning Potentials in Heterogeneous Catalysis	42
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	42
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	41
Semiclassical Multi-State Dynamics of High-Energy O + O 2 Collisions: Influence of Electronic Excitation on Energy Relaxation	41
Issue Editorial Masthead	41
Coarse-Grained Martini 3 Model of Chondroitin Sulfate A	41
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	40
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	40
Issue Publication Information	40
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	40
Issue Editorial Masthead	40
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	40
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	39
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl – Channel	39
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	39
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	39
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	39
Issue Publication Information	38
Optimization of Large Determinant Expansions in Quantum Monte Carlo	38
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	38
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	38
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	38
Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes	38
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	38
Analytical Forces for the Optimized Effective Potential Calculations	37
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	37
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	37
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	37
Probability Density Reweighting of High-Temperature Molecular Dynamics	37
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	36
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	36
Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space	36
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	36
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	36
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	36
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	35
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	35
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	35
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	35
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	35
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	35
Changing Your Martini Can Still Give You a Hangover	35
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	35
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	35
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	35
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	35
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	35
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	35
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	35
Halogen Bonding on Water─A Drop in the Ocean?	35
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	35
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	34
Computational Characterization of DNA Catenanes	34
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	34
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	34
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	34
Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine Learning	34
Reduced Radial Curves of Diatomic Molecules	33
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	33
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe–Salpeter Equation	33
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	33
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	32
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	32

Linear Response Selected Configuration Interaction	32
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	32
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	32
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	32
Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model	32
Combining Coarse-Grained Reactive Molecular Dynamics with an Enhanced-Sampling Method for MFI Zeolite Crystallization	32
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	32
De Novo Design of Protein-Binding Peptides by Quantum Computing	32
A Restriction-Based Configuration Interaction Approach Based on LC-DFTB: An Efficient Method for Field-Induced Charge Transfer in Molecular Systems	32
Bayesian Optimization of the Coarse-Grained Force Field for Ions and Ionic Surfactants Based on a Polarizable Water Model	32
Continuum–Particle Coupling for Polymer Simulations	32
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	31
Jahn–Teller Effect on CF3I Photodissociation Dynamics	31
Improved Protein Model in SPICA Force Field	31
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	31
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	31
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	31
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	31
Analytical Gradients of Random-Phase Approximation Plus Corrections from Renormalized Single Excitations	31
Quantum Simulation of Molecular Response Properties in the NISQ Era	31
Decoding RNA Structural Ensembles: Energy Landscape Exploration of the TAR Stemloop	31
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	31
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	31
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	31
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	31
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	31
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	30
Martini 3 Coarse-Grained Force Field for Cholesterol	30
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	30
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	30
Accelerated Percolation Path Identification in Twisted Bilayer Graphene	30
Multistate Iterative Qubit Coupled Cluster (MS-iQCC): A Quantum-Inspired, State-Averaged Approach to Ground- And Excited-State Energies	30
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	30
Multiscale Modeling of Transport-Mediated Catalytic Reactions in Linear Nanopores: PNB Conversion in MSN	30
Benchmarking Alchemical Relative Binding Free Energy Calculations for Nucleotide Binding to Multimeric ATPases	30
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport	30
Replica Exchange Nested Sampling	30
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	30
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	30
All-Electron Plane-Wave Electronic Structure Calculations	30
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	29
Volume Dependence of Contact Angle in Nanodroplets: Interface Layering Contributions beyond the Standard Line Tension	29
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	29
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	29
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	29
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	29
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	29
Issue Editorial Masthead	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
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
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	29
Accurate and Efficient Calculation of Protein–Ligand Interaction Energies Using an Electrostatically Embedded Fragmentation Method	29
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations	29
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	29
Six Months as Editor-in-Chief of JCTC: A Reflection	29
Issue Publication Information	29
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	29
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	29
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT	29
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	29
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	29
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	29
SMC-X: A Distributed, Scalable Monte Carlo Simulation Method for Chemically Complex Alloys	29
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	29
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	29
Modeling Fe(II) Complexes Using Neural Networks	28
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase	28
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	28
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	28
Issue Editorial Masthead	28
Basis-Discretized Surface Hopping for Auger Processes	28
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding	28
Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional	28
Charge-Induced Polarization in Dielectric Particle Systems: A Geometry-Dependent Effect	28
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking	28
Selecting Features for Markov Modeling: A Case Study on HP35	28
Shortcomings of Linear-Response TD-DFT for ESA Oscillator Strength Calculations	28
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	28
Issue Editorial Masthead	28
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	28
Analytic Evaluation of Energy First Derivatives for Cholesky Decomposition-Based Relativistic Two-Component Coupled-Cluster Methods	27
Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene	27
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	27
Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field	27
Cracking the Capsid Code: A Computationally Feasible Approach for Investigating Virus–Excipient Interactions in Biologics Design	27
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes	27
Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods	27
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	27
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	27
State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects	27
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	27
O1NumHess: A Fast and Accurate Seminumerical Hessian Algorithm Using Only O(1) Gradients	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	27