Journal of Chemical Theory and Computation

Article	Citations
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	1483
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	1105
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	340
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	246
On the Validity of Constant pH Simulations	204
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	189
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	157
Generation of Quantum Configurational Ensembles Using Approximate Potentials	155
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	149
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	131
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	126
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	122
Transition Moments for STEOM-CCSD with Core Triples	117
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	116
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	106
The Dynamic Diversity and Invariance of Ab Initio Water	103
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	101
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	96
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	92
Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation	91
Issue Editorial Masthead	90
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	88
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	88
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	85
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	85

Local Resampling Trick for Focused Molecular Dynamics	83
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	82
Issue Publication Information	79
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	77
On Sampling Minimum Energy Path	72
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	68
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	68
Issue Publication Information	66
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	65
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	61
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	61
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	60
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	59
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	58
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	58
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	57
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	57
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	56
Issue Editorial Masthead	56
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	55
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	55
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	53
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	53
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	52
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	52
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	51
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	51
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	49
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	49
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	49
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	49
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	48
Encapsulation of a Water Molecule inside C60 Fullerene: The Impact of Confinement on Quantum Features	48
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	48
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	48
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	47
Issue Editorial Masthead	46
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	45
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	45
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework	45
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	45
Unifying Charge-Flow Polarization Models	45
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	45
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	45
Reinforcement Learning Configuration Interaction	45
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	44
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	44
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	44
Scaling Graph Neural Networks to Large Proteins	44
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	43

Staggered Mesh Method for Correlation Energy Calculations of Solids: Second-Order Møller–Plesset Perturbation Theory	42
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	42
Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals	42
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	40
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	40
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	40
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	40
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	40
Strategy toward Kinase-Selective Drug Discovery	39
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	39
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	39
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	39
Optimized Hydrogen Mass Repartitioning Scheme Combined with Accurate Temperature/Pressure Evaluations for Thermodynamic and Kinetic Properties of Biological Systems	39
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	39
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	39
All-Atom Biomolecular Simulation in the Exascale Era	38
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	37
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	37
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	37
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	37
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	37
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	36
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	36
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	36
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	36
Issue Publication Information	36
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	36
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	36
Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2	35
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	35
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	35
Issue Editorial Masthead	35
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	35
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	35
Issue Editorial Masthead	35
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	35
Halogen Bonding on Water─A Drop in the Ocean?	34
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	34
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	34
Quantum Simulation of Molecular Response Properties in the NISQ Era	34
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	34
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	34
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	34
Toward Convergence in Free Energy Calculations for Protein Conformational Changes: A Case Study on the Thin Gate of Mhp1 Transporter	34
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	34
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	34
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	34
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	33
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	33
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	33
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	33
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	32
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	32
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	32
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	32
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	32
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	32
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	31
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	31
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	31
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model	31
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	31
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	31
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	31
Changing Your Martini Can Still Give You a Hangover	31
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	31
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	31
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	30
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	30
Optimization of Large Determinant Expansions in Quantum Monte Carlo	30
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	30
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	30
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	30
Continuum–Particle Coupling for Polymer Simulations	30
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	30
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	30
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	30
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	30
Jahn–Teller Effect on CF3I Photodissociation Dynamics	30
Uncertainty Quantification Guided Parameter Selection in a Fully Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior of Polymers	30

Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	30
Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach	29
Probability Density Reweighting of High-Temperature Molecular Dynamics	29
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	29
Reduced Radial Curves of Diatomic Molecules	29
Analytical Forces for the Optimized Effective Potential Calculations	29
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	29
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	29
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	29
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	29
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	29
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	29
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	29
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	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
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	28
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	28
Martini 3 Coarse-Grained Force Field for Cholesterol	28
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	28
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	28
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	28
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	28
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	28
All-Electron Plane-Wave Electronic Structure Calculations	28
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	28
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	28
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	28
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	28
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	28
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	28
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	28
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	28
Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein	28
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	28
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	28
Improved Protein Model in SPICA Force Field	27
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	27
Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations	27
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method	27
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	27
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	27
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	27
Correction to “Benchmarking Magnetizabilities with Recent Density Functionals”	27
The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics	27
Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations	27
Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites	27
NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution	27
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	27
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants	27
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation	27
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	27
A Screening Condition Imposed Stochastic Approximation for Long-Range Electrostatic Correlations	27
Either Accurate Singlet–Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters	26
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	26
Assessment of the Accuracy of DFT-Predicted Li+–Nucleic Acid Binding Energies	26
Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols	26
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	26
Investigation of Ionization Potential in Quantum Dots Using the Stratified Stochastic Enumeration of Molecular Orbitals Method	26
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	26
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events	26
Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT	26
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories	26
DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces	26
Issue Editorial Masthead	26
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	26
Exchange Spin Coupling in Optically Excited States	26
INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations	26
Earth Mover’s Charge Transfer Distance: A General and Robust Approach for Describing Excited State Locality	25
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	25
Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics	25
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	25
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase	25
Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection	25
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	25
Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins	25
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	25
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength	25
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	25
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	25
Secondary Conformational Checkpoint in CRISPR-Cas9	24
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning	24
Infrared Spectra at Coupled Cluster Accuracy from Neural Network Representations	24
Modeling Realistic Clay Systems with ClayCode	24
Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method	24
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	24
Six Months as Editor-in-Chief of JCTC: A Reflection	24
Selecting Features for Markov Modeling: A Case Study on HP35	24
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	24
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	24
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding	24
Recalibration of MARTINI-3 Parameters for Improved Interactions between Peripheral Proteins and Lipid Bilayers	24
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	24
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	24
O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems	24
Interconversion of Specific and Equivalent Conductivity of Ions in Electrolyte Solution: Effects of High Ionic Valence and Temperature	24