Journal of Chemical Theory and Computation

Article	Citations
Issue Publication Information	1401
Issue Editorial Masthead	1057
Issue Publication Information	331
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects	238
Correction to “AMOEBA Polarizable Force Field for Molecular Dynamics Simulations of Glyme Solvents”	185
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	175
Correction to “The Localized Active Space Method with Unitary Selective Coupled Cluster”	149
Tight Binding Simulation of the MgO and Mg(OH)2 Hydration and Carbonation Processes	147
Acceleration with Interpretability: A Surrogate Model-Based Collective Variable for Enhanced Sampling	143
Scaling Graph Neural Networks to Large Proteins	119
Negative Ion Conversion by Neutral Carbon Atoms Grazing Scattering from the KI(100) Surface	117
Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion	113
Enhanced Sampling with Suboptimal Collective Variables: Reconciling Accuracy and Convergence Speed	112
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	109
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes	102
Tucker Tensor Approach for Accelerating Fock Exchange Computations in a Real-Space Finite-Element Discretization of Generalized Kohn–Sham Density Functional Theory	99
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples	98
Bridging the Gap between Transformer-Based Neural Networks and Tensor Networks for Quantum Chemistry	98
Quantum Control of Resonance Lifetimes in Molecular Photodissociation with Intense Laser Fields	96
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	88
Effective Electron-Vibration Coupling by Ab Initio Methods	88
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	87
Thermodynamic Interpolation: A Generative Approach to Molecular Thermodynamics and Kinetics	85
Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory	84
Significance of Energy Conservation in Coupled-Trajectory Approaches to Nonadiabatic Dynamics	82

Removing Thermostat Distortions of Protein Dynamics in Constant-Temperature Molecular Dynamics Simulations	81
Super High-Throughput Screening of Enzyme Variants by Spectral Graph Convolutional Neural Networks	81
MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from Experiments	80
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	78
Minimizing Redundancy and Data Requirements of Machine Learning Potential: A Case Study in Interface Combustion	76
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	73
Automated QM/MM Screening of Rhodopsin Variants with Enhanced Fluorescence	72
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	71
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	68
Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism	65
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes	65
Issue Publication Information	64
Issue Publication Information	61
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	58
Issue Editorial Masthead	58
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning Required	57
General Charge Transfer Dipole Model for AMOEBA-Like Force Fields	57
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	57
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	55
Going beyond the Computational Tool: Fermi Potential from DFT as an Electron (De)Localization Descriptor for Correlated Wave Functions	55
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	55
Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations	55
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	54
Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations	53
Fixed- and Partial-Node Approximations in Slater Determinant Space for Molecules	53
Issue Publication Information	52
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets	52
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	51
Issue Publication Information	50
Prediction of Fluorophore Brightness in Designed Mini Fluorescence Activating Proteins	50
Local Resampling Trick for Focused Molecular Dynamics	50
Mixed Resolution-of-the-Identity Compressed Exchange for Hybrid Mixed Deterministic-Stochastic Density Functional Theory from Low to Extreme Temperatures	50
Issue Publication Information	50
Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation	49
Issue Publication Information	49
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	48
Issue Publication Information	48
Issue Publication Information	47
Understanding Virus Structure and Dynamics through Molecular Simulations	47
The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures	46
Calculation of Heat Capacity Changes in Enzyme Catalysis and Ligand Binding	46
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	46
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!	45
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	45
Protein–Peptide Docking with ESMFold Language Model	44
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	43
Linear Scaling Incremental Scheme for Correlation Energies with Embedding Generated Virtuals	43
Issue Editorial Masthead	43
Characterizing Receptor Flexibility to Predict Mutations That Lead to Human Adaptation of Influenza Hemagglutinin	43
All-Atom Biomolecular Simulation in the Exascale Era	43

Introduction to Computational and Theoretical Studies Focused on Self-Assembly and Molecular Organization	43
Issue Publication Information	42
Correction to “Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern”	42
Low-Scaling Algorithm for the Random Phase Approximation Using Tensor Hypercontraction with k-point Sampling	42
Efficient Monte Carlo Sampling for Molecular Systems Using Continuous Normalizing Flow	42
Issue Editorial Masthead	42
Issue Publication Information	41
FFENCODER-PL: Pair Wise Energy Descriptors for Protein-Ligand Pose Selection	41
Issue Editorial Masthead	41
Issue Editorial Masthead	41
Issue Editorial Masthead	41
Editorial: Developments of Theoretical and Computational Chemistry Methods in Asia	39
Issue Editorial Masthead	39
Evaluation of Force Fields for Molecular Dynamics Simulations of Platinum in Bulk and Nanoparticle Forms	38
Comparison and Validation of Force Fields for Deep Eutectic Solvents in Combination with Water and Alcohol Dehydrogenase	38
Learning Adsorption Patterns on Amorphous Surfaces	38
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	38
ReaxFF Molecular Dynamics Simulations of Large Gold Nanocrystals	38
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	38
Relative Binding Free Energy between Chemically Distant Compounds Using a Bidirectional Nonequilibrium Approach	37
SPONGE-FEP: An Automated Relative Binding Free Energy Calculation Accelerated by Selective Integrated Tempering Sampling	37
Acceleration of Diffusion in Ab Initio Nanoreactor Molecular Dynamics and Application to Hydrogen Sulfide Oxidation	37
Can We Ever Develop an Ideal RNA Force Field? Lessons Learned from Simulations of the UUCG RNA Tetraloop and Other Systems	37
How the Piecewise-Linearity Requirement for the Density Affects Quantities in the Kohn–Sham System	37
Exciton Dynamics of a Diketo-Pyrrolopyrrole Core for All Low-Lying Electronic Excited States Using Density Functional Theory-Based Methods	37
Generative Model for Constructing Reaction Path from Initial to Final States	36
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	36
Average Time-Delays for the Scattering of O Atoms from O2 Molecules	36
Minimal Basis Iterative Stockholder Decomposition with Multipole Constraints	36
MLTB: Enhancing Transferability and Extensibility of Density Functional Tight-Binding Theory with Many-body Interaction Corrections	36
Issue Editorial Masthead	35
Tackling Hysteresis in Conformational Sampling: How to Be Forgetful with MEMENTO	35
Active-Learning Assisted General Framework for Efficient Parameterization of Force-Fields	35
Performance of Dispersion-Inclusive Density Functional Theory Methods for Energetic Materials	35
Can Coarse-Grained Molecular Dynamics Simulations Predict Pharmaceutical Crystal Growth?	35
Dynamic Correlation Analysis between Stress–Strain Curve and Polymer Film Structure Using Persistent Homology	35
From Implicit to Explicit: An Interaction-Reorganization Approach to Molecular Solvation Energy	35
Contextual Subspace Auxiliary-Field Quantum Monte Carlo: Improved Bias with Reduced Quantum Resources	35
Comparative Analysis of Reinforcement Learning Algorithms for Finding Reaction Pathways: Insights from a Large Benchmark Data Set	34
Impact of Loss Mechanisms on Linear Spectra of Excitonic and Polaritonic Aggregates	34
Molecular Dynamics Simulations with Grand-Canonical Reweighting Suggest Cooperativity Effects in RNA Structure Probing Experiments	34
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	34
On Sampling Minimum Energy Path	34
Condensed-Phase Molecular Representation to Link Structure and Thermodynamics in Molecular Dynamics	34
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation	33
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase	33
Combining Machine Learning Approaches and Accurate Ab Initio Enhanced Sampling Methods for Prebiotic Chemical Reactions in Solution	33
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	33
Issue Publication Information	32
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	32
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	32
Rigid Base Biasing in Molecular Dynamics Enables Enhanced Sampling of DNA Conformations	32
Issue Editorial Masthead	32
Acceleration of the Relativistic Dirac–Kohn–Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA	32
How Much Electron Donation Is There In Transition Metal Complexes? A Computational Study	31
Kinetic Ensemble of Tau Protein through the Markov State Model and Deep Learning Analysis	31
Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = −2, −1, +2, +3	31
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters	31
Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set	31
Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations	31
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules	31
Are Accelerated and Enhanced Wave Function Methods Accurate to Compute Static Linear and Nonlinear Optical Properties?	31
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	31
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning	31
Spectral Map for Slow Collective Variables, Markovian Dynamics, and Transition State Ensembles	31
Going Beyond the GW Approximation Using the Time-Dependent Hartree–Fock Vertex	31
Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning	31
MMFA-DTA: Multimodal Feature Attention Fusion Network for Drug-Target Affinity Prediction for Drug Repurposing Against SARS-CoV-2	31
DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules	30
Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations	30
Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory	30
Parameter Optimization Method in Multidimensional Umbrella Sampling	30
A Stochastic Landscape Approach for Protein Folding State Classification	30
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	30
Monte Carlo Simulations of Water Pollutant Adsorption at Parts-per-Billion Concentration: A Study on 1,4-Dioxane	30
Singlet–Triplet Inversion in Triangular Boron Carbon Nitrides	30
Quantum Equation-of-Motion Method with Single, Double, and Triple Excitations	30
Studying the Collective Functional Response of a Receptor in Alchemical Ligand Binding Free Energy Simulations with Accelerated Solvation Layer Dynamics	30
Quantum Dynamics from Classical Trajectories	30
Fully Quantum Simulation of Polaritonic Vibrational Spectra of Large Cavity-Molecule System	29

Adsorbate Organization Characterized by Sublevelset Persistent Homology	29
Automated Adaptive Absolute Binding Free Energy Calculations	29
Enhanced Sampling of Biomolecular Slow Conformational Transitions Using Adaptive Sampling and Machine Learning	29
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	29
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	29
Buckets Instead of Umbrellas for Enhanced Sampling and Free Energy Calculations	29
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	29
Electronic Couplings and Conversion Dynamics between Localized and Charge Transfer Excitations from Many-Body Green’s Functions Theory	29
Efficient Mixed-Precision Matrix Factorization of the Inverse Overlap Matrix in Electronic Structure Calculations with AI-Hardware and GPUs	28
From Many-Body Ab Initio to Effective Excitonic Models: A Versatile Mapping Approach Including Environmental Embedding Effects	28
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	28
Relativistic Correction from the Four-Body Nonadiabatic Exponential Wave Function	28
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	28
Cavity-Mediated Enhancement of the Energy Transfer in the Reduced Fenna–Matthews–Olson Complex	28
The Localized Active Space Method with Unitary Selective Coupled Cluster	28
Kinetic Diagram Analysis: A Python Library for Calculating Steady-State Observables of Biochemical Systems Analytically	28
Molecular Dynamics of Heterogeneous Systems on GPUs and Their Application to Nucleation in Gas Expanding to a Vacuum	27
Robust Pipek–Mezey Orbital Localization in Periodic Solids	27
Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions	27
One-to-One Correspondence between Reaction Pathways and Reactive Orbitals	27
Activation of Abl1 Kinase Explored Using Well-Tempered Metadynamics Simulations on an Essential Dynamics Sampled Path	27
Simplified State Interaction for Matrix Product State Wave Functions	27
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC	27
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	27
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles	27
Molecular Spectra Calculations Using an Optimized Quasi-Regular Gaussian Basis and the Collocation Method	27
Probing Interplays between Human XBP1u Translational Arrest Peptide and 80S Ribosome	27
Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach	27
Scalable Molecular GW Calculations: Valence and Core Spectra	27
Full-Dimensional Potential Energy Surface for Ro-vibrationally Inelastic Scattering between H2 Molecules	27
Generation of Quantum Configurational Ensembles Using Approximate Potentials	27
Self-Consistent Auxiliary Density Perturbation Theory	27
Employing Pseudopotentials to Tackle Excited-State Electron Spill-Out in Frozen Density Embedding Calculations	26
Coupled Electronic and Nuclear Motions during Azobenzene Photoisomerization Monitored by Ultrafast Electron Diffraction	26
High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants	26
The Role of Cholesterol in M2 Clustering and Viral Budding Explained	26
Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential	26
Accurate Sequence-Dependent Coarse-Grained Model for Conformational and Elastic Properties of Double-Stranded DNA	26
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond	26
Energy Landscape of State-Specific Electronic Structure Theory	26
Accelerated Ligand-Mapping Molecular Dynamics Simulations for the Detection of Recalcitrant Cryptic Pockets and Occluded Binding Sites	26
Predicting Ion Channel Conductance via Dissipation-Corrected Targeted Molecular Dynamics and Langevin Equation Simulations	26
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	26
Physics-Based Machine Learning Trains Hamiltonians and Decodes the Sequence–Conformation Relation in the Disordered Proteome	26
Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data	26
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	26
Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy	26
Generalized Method for Charge-Transfer Equilibration in Reactive Molecular Dynamics	26
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	26
Chemical Reaction Simulator on Quantum Computers by First Quantization (II)─Basic Treatment: Implementation	26
Prediction of Redox Power for Photocatalysts: Synergistic Combination of DFT and Machine Learning	26
Systematic Evaluation of Ion Diffusion and Water Exchange	26
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	26
Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids	25
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators	25
Transition Moments for STEOM-CCSD with Core Triples	25
Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification	25
Hierarchical Clifford Transformations to Reduce Entanglement in Quantum Chemistry Wave Functions	25
Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials	25
Partitioning Quantum Chemistry Simulations with Clifford Circuits	25
Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT	25
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	25
Basis-Set-Error-Free Random-Phase Approximation Correlation Energies for Atoms Based on the Sternheimer Equation	25
Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence	25
Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry	25
Anharmonic Vibrational Calculations Based on Group-Localized Coordinates: Applications to Internal Water Molecules in Bacteriorhodopsin	25
Accurately Predicting Protein pKa Values Using Nonequilibrium Alchemy	25
Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules	25
Efficient Integral-Direct Methods for Self-Consistent Reduced Density Matrix Functional Theory Calculations on Central and Graphics Processing Units	25
Exploring the Limits of Second- and Third-Order Møller–Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbital	25
Modulating Efficiency and Color of Thermally Activated Delayed Fluorescence by Rationalizing the Substitution Effect	25
Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals	25
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	25
All-Purpose Measure of Electron Correlation for Multireference Diagnostics	24
Machine Learning Deciphered Molecular Mechanistics with Accurate Kinetic and Thermodynamic Prediction	24
Understanding Charge Dynamics in Dense Electronic Manifolds in Complex Environments	24
Why Do Empirical Valence Bond Simulations Yield Accurate Arrhenius Plots?	24
Machine-Learned Molecular Surface and Its Application to Implicit Solvent Simulations	24
Intuitive and Efficient Approach to Determine the Band Structure of Covalent Organic Frameworks from Their Chemical Constituents	24
Quantifying the Molecular Polarization Response of Liquid Water Interfaces at Heterogeneously Charged Surfaces	24
Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface	24
Reduced Scaling of Optimal Regional Orbital Localization via Sequential Exhaustion of the Single-Particle Space	24
Correction to “Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radii”	24
A Local Diabatisation Method for Two-State Adiabatic Conical Intersections	24
Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments	24
On the Validity of Constant pH Simulations	24
Using Collocation to Solve the Schrödinger Equation	24
Structural and Energetic Origin of Different Product Specificities and Activities for SETD3 and Its Mutants on the Methylation of the β-Actin H73K Peptide: Insights from a QM/MM Study	24
Development of the Time-Independent Methods for the Cl + H2/F + HD Reaction Using Hyper-Spherical Coordinates Including (Full) Spin–Orbit Characteristics	23
Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair	23
Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation	23
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	23
Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum Chemistry	23
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	23
First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio	23