Journal of Chemical Theory and Computation

Article	Citations
Transition Moments for STEOM-CCSD with Core Triples	274
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	246
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	241
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	216
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	215
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	188
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	159
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	150
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	133
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	128
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	126
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	126
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	125
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	113
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	106
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	99
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	97
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	94
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	94
The Dynamic Diversity and Invariance of Ab Initio Water	94
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	86
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	81
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	81
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	79
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	78

New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	72
Issue Publication Information	71
Issue Publication Information	71
Issue Editorial Masthead	69
Issue Editorial Masthead	68
Issue Editorial Masthead	68
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	67
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	67
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	66
Scaling Graph Neural Networks to Large Proteins	65
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	64
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	64
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	63
Local Resampling Trick for Focused Molecular Dynamics	62
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	62
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	61
Unifying Charge-Flow Polarization Models	61
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	61
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	60
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	60
On the Validity of Constant pH Simulations	58
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	58
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	57
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	57
A General Stiffness-Scaling Framework for Accelerating Graph-Theoretical Kinetic Monte Carlo Simulations	56
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	56
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	56
Accurate and Rapid Prediction of Protein p K a : Protein Language Models Reveal the Sequence–p K	54
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	54
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	54
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	51
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	51
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	51
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	50
All-Atom Biomolecular Simulation in the Exascale Era	50
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	50
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	50
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	49
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	49
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	49
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	48
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	48
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	48
On Sampling Minimum Energy Path	47
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	46
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	46
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	45
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	45
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	45
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	45

GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	44
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	44
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	43
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	43
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	42
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	42
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	42
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	42
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	42
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	42
Strategy toward Kinase-Selective Drug Discovery	41
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	41
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	41
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	41
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	41
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	41
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	40
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	40
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	40
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	40
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	40
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	40
Issue Editorial Masthead	39
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	39
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	38
Issue Editorial Masthead	38
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	38
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	38
Issue Publication Information	38
Issue Publication Information	38
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	37
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	37
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	37
Replica Exchange Nested Sampling	37
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	37
Jahn–Teller Effect on CF3I Photodissociation Dynamics	36
Analytical Forces for the Optimized Effective Potential Calculations	36
Probability Density Reweighting of High-Temperature Molecular Dynamics	36
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	36
Optimization of Large Determinant Expansions in Quantum Monte Carlo	36
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	36
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	36
Reduced Radial Curves of Diatomic Molecules	36
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	36
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	36
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	35
Analytical Gradients of Random-Phase Approximation Plus Corrections from Renormalized Single Excitations	35
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	35
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	35
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	35
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	35
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	35
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	35
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	34
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	34
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	34
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	34
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	34
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	34
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	34
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	34
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	34
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	34
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	33
Quantum Simulation of Molecular Response Properties in the NISQ Era	33
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport	33
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	33
Computational Characterization of DNA Catenanes	33
Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine Learning	33
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe–Salpeter Equation	33
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	33
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	33
Benchmarking Alchemical Relative Binding Free Energy Calculations for Nucleotide Binding to Multimeric ATPases	33
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	33
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	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
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
De Novo Design of Protein-Binding Peptides by Quantum Computing	32
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	32
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	32

All-Electron Plane-Wave Electronic Structure Calculations	32
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	32
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	32
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	32
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	32
Continuum–Particle Coupling for Polymer Simulations	31
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl – Channel	31
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	31
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	31
Improved Protein Model in SPICA Force Field	31
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	31
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	31
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	31
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	31
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	31
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	31
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	31
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	31
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	31
Changing Your Martini Can Still Give You a Hangover	30
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	30
Field-Driven Simulations to Probe the Impact of Ionic Correlations on Solution Transport Coefficients in Binary, Ternary, and Reciprocal Quaternary Aqueous Electrolytes	30
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	30
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	30
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	30
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	30
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	30
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	30
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	30
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	30
Halogen Bonding on Water─A Drop in the Ocean?	30
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	30
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations	30
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	30
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	29
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	29
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	29
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	29
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	29
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	29
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	29
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	29
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	29
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	29
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	29
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	29
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	28
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	28
Basis-Discretized Surface Hopping for Auger Processes	28
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	28
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	28
Martini 3 Coarse-Grained Force Field for Cholesterol	28
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	28
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	28
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era	27
Issue Editorial Masthead	27
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	27
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	27
Charge-Induced Polarization in Dielectric Particle Systems: A Geometry-Dependent Effect	27
Six Months as Editor-in-Chief of JCTC: A Reflection	27
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	27
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	27
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	27
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	27
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	27
Issue Publication Information	27
Issue Editorial Masthead	27
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	27
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	27
Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins	27
Recalibration of MARTINI-3 Parameters for Improved Interactions between Peripheral Proteins and Lipid Bilayers	26
Issue Editorial Masthead	26
Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms	26
Catching CRISPR-Cas9 in Action	26
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method	26
Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations	26
Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations	26
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	26
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	26
Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations	26
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	26
Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection	26
Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree–Fock Method	26
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking	26
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	26
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	26
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase	26
Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene	26
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	26
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength	25
Multireference Equation-of-Motion-Driven Similarity Renormalization Group for X-ray Photoelectron Spectra	25
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	25
DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces	25
Analytic Evaluation of Energy First Derivatives for Cholesky Decomposition-Based Relativistic Two-Component Coupled-Cluster Methods	25
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems	25