Journal of Chemical Theory and Computation

Article	Citations
Generation of Quantum Configurational Ensembles Using Approximate Potentials	1787
Transition Moments for STEOM-CCSD with Core Triples	253
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	224
The Dynamic Diversity and Invariance of Ab Initio Water	197
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	196
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	177
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	161
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	143
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	141
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	137
Strategy toward Kinase-Selective Drug Discovery	122
All-Atom Biomolecular Simulation in the Exascale Era	115
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	108
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	107
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	107
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	107
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	102
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	98
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	98
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	94
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	88
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	88
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	87
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	77
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	76

BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	75
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	74
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	73
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	72
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	69
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	67
Scaling Graph Neural Networks to Large Proteins	66
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	64
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	64
Reinforcement Learning Configuration Interaction	64
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	63
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	63
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	63
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	62
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	60
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	59
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	59
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	57
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	57
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	57
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	55
Unifying Charge-Flow Polarization Models	55
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	54
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	54
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	54
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	53
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	52
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	52
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	52
On Sampling Minimum Energy Path	51
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	51
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	51
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	50
Local Resampling Trick for Focused Molecular Dynamics	50
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	49
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	48
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	48
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	48
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	48
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	48
On the Validity of Constant pH Simulations	48
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	48
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	47
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	46
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	45
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	45
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	44
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	44
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	43
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	42

New Local Explorations of the Unitary Coupled Cluster Energy Landscape	42
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	41
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	41
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	41
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	40
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	40
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	40
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	40
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	40
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	40
Issue Publication Information	39
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	39
Issue Editorial Masthead	39
Issue Publication Information	39
Issue Editorial Masthead	39
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	39
Issue Editorial Masthead	39
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	38
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	38
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	38
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	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	37
Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features	37
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	37
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	37
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	36
Quantum Simulation of Molecular Response Properties in the NISQ Era	36
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	36
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	36
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	35
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	35
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	35
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	35
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	35
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	34
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	34
Changing Your Martini Can Still Give You a Hangover	34
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	34
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	34
Probability Density Reweighting of High-Temperature Molecular Dynamics	34
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	34
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	34
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	34
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	34
Jahn–Teller Effect on CF3I Photodissociation Dynamics	33
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	33
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	33
Continuum–Particle Coupling for Polymer Simulations	33
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	33
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	33
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	33
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	33
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	32
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	32
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	32
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	32
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	32
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	32
Optimization of Large Determinant Expansions in Quantum Monte Carlo	32
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	32
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	32
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	32
Reduced Radial Curves of Diatomic Molecules	32
Analytical Forces for the Optimized Effective Potential Calculations	32
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	32
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	32
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	32
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	31
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	31
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	31
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	31
Toward Convergence in Free Energy Calculations for Protein Conformational Changes: A Case Study on the Thin Gate of Mhp1 Transporter	31
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	31
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	31
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	31
Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2	31
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	31
Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein	31
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	31
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	31

Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	30
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	30
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	30
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	30
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	30
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	30
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	30
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	30
Improved Protein Model in SPICA Force Field	30
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	30
Halogen Bonding on Water─A Drop in the Ocean?	30
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	30
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	30
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	30
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	29
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	29
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	29
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	29
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	29
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	29
Issue Publication Information	29
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	29
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	29
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	29
Issue Editorial Masthead	29
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	28
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	28
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	28
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	28
Issue Editorial Masthead	28
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	28
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	28
All-Electron Plane-Wave Electronic Structure Calculations	28
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	28
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	28
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	28
Martini 3 Coarse-Grained Force Field for Cholesterol	28
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	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
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	28
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	28
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	27
Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials	27
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	27
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	27
Interconversion of Specific and Equivalent Conductivity of Ions in Electrolyte Solution: Effects of High Ionic Valence and Temperature	27
Modeling Fe(II) Complexes Using Neural Networks	27
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock	27
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories	27
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	27
Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenol	27
Rigid Body Approximation for the Anharmonic Description of Molecule–Surface Vibrations	27
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation	27
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	27
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	26
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	26
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	26
Six Months as Editor-in-Chief of JCTC: A Reflection	26
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	26
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	26
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	26
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	26
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants	26
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	26
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding	26
Selecting Features for Markov Modeling: A Case Study on HP35	26
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	26
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	25
Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods	25
Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field	25
Assessment of the Accuracy of DFT-Predicted Li+–Nucleic Acid Binding Energies	25
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	25
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	25
Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation	25
Recalibration of MARTINI-3 Parameters for Improved Interactions between Peripheral Proteins and Lipid Bilayers	25
Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals Method	25
Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT	25
NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution	25
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning	25
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking	25
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events	25
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	25
Exchange Spin Coupling in Optically Excited States	25
Coarse-Grained Model for Prediction of Hole Mobility in Polyethylene	24
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	24
Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality	24
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	24
Modeling Concentration-dependent Phase Separation Processes Involving Peptides and RNA via Residue-Based Coarse-Graining	24
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	24
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems	24
Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection	24
DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces	24
Construction of a Deep Neural Network Energy Function for Protein Physics	24