Journal of Chemical Theory and Computation

Article	Citations
Generation of Quantum Configurational Ensembles Using Approximate Potentials	1870
Transition Moments for STEOM-CCSD with Core Triples	263
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	239
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	209
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study	208
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	182
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	171
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	153
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	145
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	139
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	125
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	119
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	110
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	109
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	109
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	109
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	109
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	105
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	100
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	96
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	90
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	89
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	83
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	79
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	77

Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	77
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	76
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	73
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	73
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	69
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	69
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	68
Unifying Charge-Flow Polarization Models	67
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	65
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	65
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	64
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	64
Electronic Excitations in Crystalline Solids through the Maximum Overlap Method	63
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	62
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	61
On Sampling Minimum Energy Path	61
Local Resampling Trick for Focused Molecular Dynamics	59
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	58
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	58
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	58
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	58
On the Validity of Constant pH Simulations	55
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	55
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	55
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	54
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	54
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	53
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	52
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	52
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	52
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	52
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	51
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	51
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	51
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	50
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	49
Issue Publication Information	49
Issue Editorial Masthead	49
Issue Publication Information	49
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	48
Issue Editorial Masthead	48
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	48
Issue Editorial Masthead	48
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	47
The Dynamic Diversity and Invariance of Ab Initio Water	47
Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	46
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	44
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	44
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	44
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	43

Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	43
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	43
Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	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	41
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	41
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	41
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	41
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	41
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	41
All-Atom Biomolecular Simulation in the Exascale Era	40
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	40
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	40
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	40
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	40
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	40
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	39
Scaling Graph Neural Networks to Large Proteins	39
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	39
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	39
Strategy toward Kinase-Selective Drug Discovery	38
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	38
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	38
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	38
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	37
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	37
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	37
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	37
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	36
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	36
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	36
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	36
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	36
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	36
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	35
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	35
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	35
Probability Density Reweighting of High-Temperature Molecular Dynamics	35
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	34
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	34
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	34
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	34
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	34
Replica Exchange Nested Sampling	34
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	34
Improved Protein Model in SPICA Force Field	34
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	34
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	33
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	33
Martini 3 Coarse-Grained Force Field for Cholesterol	33
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	33
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	33
All-Electron Plane-Wave Electronic Structure Calculations	33
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	33
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	33
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	32
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	32
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	32
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	32
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	32
Reduced Radial Curves of Diatomic Molecules	32
Jahn–Teller Effect on CF3I Photodissociation Dynamics	32
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	32
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	32
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	32
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	32
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	32
Continuum–Particle Coupling for Polymer Simulations	32
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	32
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	32
Quantum Simulation of Molecular Response Properties in the NISQ Era	32
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	32
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	32
Optimization of Large Determinant Expansions in Quantum Monte Carlo	32
Analytical Forces for the Optimized Effective Potential Calculations	31
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	31
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	31
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	31
Effect of the Force Field on Molecular Dynamics Simulations of the Multidrug Efflux Protein P-Glycoprotein	31
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	31

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	31
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	31
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	31
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	31
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	31
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	31
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	31
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	31
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	31
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	30
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	30
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	30
Toward Convergence in Free Energy Calculations for Protein Conformational Changes: A Case Study on the Thin Gate of Mhp1 Transporter	30
Computational Study on the Function of Palmitoylation on the Envelope Protein in SARS-CoV-2	30
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	30
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	30
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	30
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	30
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	30
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	30
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	30
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	29
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	29
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	29
Issue Editorial Masthead	29
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	29
Issue Publication Information	29
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	29
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	29
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	29
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	29
Halogen Bonding on Water─A Drop in the Ocean?	29
Issue Editorial Masthead	29
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	28
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	28
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	28
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	28
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	28
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	28
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	28
Changing Your Martini Can Still Give You a Hangover	28
Modeling Fe(II) Complexes Using Neural Networks	28
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	28
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	28
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	28
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	28
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	28
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	28
Capturing Dichotomic Solvent Behavior in Solute–Solvent Reactions with Neural Network Potentials	27
Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation	27
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	27
Spin-Symmetry Projected Constrained Unrestricted Hartree–Fock	27
Six Months as Editor-in-Chief of JCTC: A Reflection	27
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	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
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
Exploring Alternate Methods for the Calculation of High-Level Vibrational Corrections of NMR Spin–Spin Coupling Constants	26
Basis-Discretized Surface Hopping for Auger Processes	26
Issue Editorial Masthead	26
A Hybrid Bottom-Up and Data-Driven Machine Learning Approach for Accurate Coarse-Graining of Large Molecular Complexes	26
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era	26
Issue Editorial Masthead	26
Issue Publication Information	26
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes	26
State-Interaction Approach for g-Matrix Calculations in TDDFT: Ground-Excited State Couplings and beyond First-Order Spin–Orbit Effects	26
Estimating Free-Energy Surfaces and Their Convergence from Multiple, Independent Static and History-Dependent Biased Molecular-Dynamics Simulations with Mean Force Integration	25
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	25
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	25
Ligand-Conditioned Side Chain Packing for Flexible Molecular Docking	25
NanoModeler CG: A Tool for Modeling and Engineering Functional Nanoparticles at a Coarse-Grained Resolution	25
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	25
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	25
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	25
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	25
Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods	25
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	25
Exchange Spin Coupling in Optically Excited States	25
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems	25
Secondary Conformational Checkpoint in CRISPR-Cas9	25
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	25
Selecting Features for Markov Modeling: A Case Study on HP35	25
Accurate Calculation of Excited-State Absorption for Small-to-Medium-Sized Conjugated Oligomers: Multiconfigurational Treatment vs Quadratic Response TD-DFT	25
Increasing the Realism of in Silico pHLIP Peptide Models with a Novel pH Gradient CpHMD Method	25
Nonadiabatic Forward Flux Sampling for Excited-State Rare Events	25
Constant pH Simulation with FMM Electrostatics in GROMACS. (B) GPU Accelerated Hamiltonian Interpolation	25
Large Scale Study of Ligand–Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols	24
Either Accurate Singlet–Triplet Gaps or Excited-State Structures: Testing and Understanding the Performance of TD-DFT for TADF Emitters	24
Protein–Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field	24
Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations	24
Anharmonic Adsorption Free Energies and Apparent Activation Barriers for Mobile Reactants Based on Molecular Dynamics Simulations	24
Molecular Free Energies, Rates, and Mechanisms from Data-Efficient Path Sampling Simulations	24