Journal of Chemical Theory and Computation

Article	Citations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	976
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space	797
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods	248
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following	167
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search	156
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model	143
Lipid21: Complex Lipid Membrane Simulations with AMBER	127
TorchMD: A Deep Learning Framework for Molecular Simulations	125
Bottom-up Coarse-Graining: Principles and Perspectives	114
Efficient Exploration of Chemical Space with Docking and Deep Learning	114
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments	99
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems	91
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four	90
PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations	90
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry	87
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field	86
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions	85
Improving Martini 3 for Disordered and Multidomain Proteins	84
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry	82
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	77
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers	76
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks	75
Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies	71
Reference Energies for Intramolecular Charge-Transfer Excitations	70
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding	68

CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations	67
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics	67
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions	67
TURBOMOLE: Today and Tomorrow	67
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane	66
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE	65
Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation	64
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents	63
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach	61
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane Simulations	60
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking	60
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications	58
Additive CHARMM36 Force Field for Nonstandard Amino Acids	58
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods	57
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!	57
Low-Order Scaling G0W0 by Pair Atomic Density Fitting	56
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry	55
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces	54
Scalable Constant pH Molecular Dynamics in GROMACS	54
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution	53
Benchmarking Magnetizabilities with Recent Density Functionals	53
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids	53
Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover	53
Quantum Embedding Theory for Strongly Correlated States in Materials	52
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?	51
Epik: pKa and Protonation State Prediction through Machine Learning	50
Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics	49
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling	48
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems	48
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR	47
Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties	47
DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory	47
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern	47
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?	47
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite	47
Dynamic Profiling of Binding and Allosteric Propensities of the SARS-CoV-2 Spike Protein with Different Classes of Antibodies: Mutational and Perturbation-Based Scanning Reveals the Allosteric Duality	46
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning	46
Chasing Collective Variables Using Autoencoders and Biased Trajectories	45
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies	45
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields	45
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts	45
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion	45
Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments	44
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications	43
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods	43
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures	43
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions	43
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties	42
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field	42
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States	42

Searching Configurations in Uncertainty Space: Active Learning of High-Dimensional Neural Network Reactive Potentials	41
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets	41
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles	41
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models	41
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional	41
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems	40
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates	40
Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster	40
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems	39
Concept of Orbital Entanglement and Correlation in Quantum Chemistry	39
Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion	39
Density-Corrected DFT Explained: Questions and Answers	39
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models	39
Accelerating Cryptic Pocket Discovery Using AlphaFold	39
Martini 3 Coarse-Grained Force Field for Carbohydrates	39
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids	39
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations	38
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations	37
New and Efficient Implementation of CC3	37
Δ-Machine Learned Potential Energy Surfaces and Force Fields	37
WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications	37
Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics	37
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules	37
Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning	36
Z-DNA as a Touchstone for Additive Empirical Force Fields and a Refinement of the Alpha/Gamma DNA Torsions for AMBER	36
Polarizable Water Potential Derived from a Model Electron Density	36
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models	36
Benchmark of GW Methods for Core-Level Binding Energies	36
GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling	36
GPU-Accelerated All-Atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber	35
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes	35
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	35
Chemical Space Exploration with Active Learning and Alchemical Free Energies	35
Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity	35
Mechanisms of Nucleation and Solid–Solid-Phase Transitions in Triblock Janus Assemblies	35
AlphaFold2-RAVE: From Sequence to Boltzmann Ranking	35
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice	35
Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics	34
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials	34
Understanding Conformational Entropy in Small Molecules	34
The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes	34
Small Matrix Path Integral with Extended Memory	33
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration	33
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping	33
Kinetics from Metadynamics: Principles, Applications, and Outlook	32
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning	32
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12	32
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics	32
Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension	32
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters	32
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks	32
Efficient Amino Acid Conformer Search with Bayesian Optimization	32
Learning Electron Densities in the Condensed Phase	31
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity	31
Improved Parameterization of Phosphatidylinositide Lipid Headgroups for the Martini 3 Coarse-Grain Force Field	31
Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics	31
Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models	31
Optimizing Molecular Geometries in Strong Magnetic Fields	31
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian	31
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units	31
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies	31
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy	30
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach	30
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies	30
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)	30
Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck	30
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study	30
Orbital Optimization in Selected Configuration Interaction Methods	30
Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel	30
Further Development of iCIPT2 for Strongly Correlated Electrons	29
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies	29
Beyond Tripeptides Two-Step Active Machine Learning for Very Large Data sets	29
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events	29
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework	29
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters	29
Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation	29
Fitting Side-Chain NMR Relaxation Data Using Molecular Simulations	28
Systematic Evaluation of Counterpoise Correction in Density Functional Theory	28
Comparison of Carbohydrate Force Fields in Molecular Dynamics Simulations of Protein–Carbohydrate Complexes	28
Rare Event Kinetics from Adaptive Bias Enhanced Sampling	28

Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection	28
Performance of Markov State Models and Transition Networks on Characterizing Amyloid Aggregation Pathways from MD Data	28
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations	28
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau Protein	27
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm	27
BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations	27
Atomic Cluster Expansion for Quantum-Accurate Large-Scale Simulations of Carbon	27
DL_FFLUX: A Parallel, Quantum Chemical Topology Force Field	27
Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals	27
Q-Force: Quantum Mechanically Augmented Molecular Force Fields	27
Vibronic Spectra of π-Conjugated Systems with a Multitude of Coupled States: A Protocol Based on Linear Vibronic Coupling Models and Quantum Dynamics Tested on Hexahelicene	27
Unified Framework for Photophysical Rate Calculations in TADF Molecules	27
PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods	27
GW100: A Slater-Type Orbital Perspective	27
Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model	27
Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods	27
SGOOP-d: Estimating Kinetic Distances and Reaction Coordinate Dimensionality for Rare Event Systems from Biased/Unbiased Simulations	26
Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications	26
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model	26
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected Density	26
Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep Learning	26
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States	26
Regularized CASPT2: an Intruder-State-Free Approach	26
Protein Structure Prediction from NMR Hydrogen–Deuterium Exchange Data	26
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation	26
Nonadiabatic Dynamics in Si and CdSe Nanoclusters: Many-Body vs Single-Particle Treatment of Excited States	26
Quantum ESPRESSO: One Further Step toward the Exascale	26
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques	26
Artificial Intelligence Enhanced Molecular Simulations	26
Size-and-Shape Space Gaussian Mixture Models for Structural Clustering of Molecular Dynamics Trajectories	25
Green’s Function Formulation of Quantum Defect Embedding Theory	25
Tumuc1: A New Accurate DNA Force Field Consistent with High-Level Quantum Chemistry	25
How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree–Fock Density?	25
Quantum-Inspired Algorithm for the Factorized Form of Unitary Coupled Cluster Theory	25
MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase	25
Position-Dependent Diffusion Constant of Molecules in Heterogeneous Systems as Evaluated by the Local Mean Squared Displacement	25
Accelerators for Classical Molecular Dynamics Simulations of Biomolecules	25
Native or Non-Native Protein–Protein Docking Models? Molecular Dynamics to the Rescue	25
Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66	25
ACES: Optimized Alchemically Enhanced Sampling	25
Multilevel Density Functional Theory	25
Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations	25
Compressed-State Multistate Pair-Density Functional Theory	25
Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers	25
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials	25
Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking	25
Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits	25
G Protein-Coupled Receptor–Ligand Dissociation Rates and Mechanisms from τRAMD Simulations	25
CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications	25
Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation	25
Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods	24
Extending the Martini 3 Coarse-Grained Force Field to Carbohydrates	24
General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups	24
Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments	24
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes	24
ATP–Magnesium Coordination: Protein Structure-Based Force Field Evaluation and Corrections	24
Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations	24
Predicting Biomolecular Binding Kinetics: A Review	24
Learning to Optimize Molecular Geometries Using Reinforcement Learning	24
pbqff: Push-Button Quartic Force Fields	24
Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation	24
Quantum Mechanics/Extremely Localized Molecular Orbital Embedding Strategy for Excited States: Coupling to Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster	24
The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions	24
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes	23
Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation	23
Assessing the Accuracy of Tailored Coupled Cluster Methods Corrected by Electronic Wave Functions of Polynomial Cost	23
Sequence-Engineering Polyethylene–Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm	23
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions	23
A Perspective on Explanations of Molecular Prediction Models	23
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	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
ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations	23
Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors	23
Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation−π Interaction, and Confinement	23
Correlation-Consistent Gaussian Basis Sets for Solids Made Simple	23
Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging	23
Position-Dependent Diffusion from Biased Simulations and Markov State Model Analysis	23
Permutationally Restrained Diabatization by Machine Intelligence	23
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields	23
How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center	23
GLIMPS: A Machine Learning Approach to Resolution Transformation for Multiscale Modeling	23
Oxidation State Localized Orbitals: A Method for Assigning Oxidation States Using Optimally Fragment-Localized Orbitals and a Fragment Orbital Localization Index	23
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy	23
Alchemical Transfer Approach to Absolute Binding Free Energy Estimation	23
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models	23
On-the-Fly Symmetrical Quasi-Classical Dynamics with Meyer–Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections	23
A Martini Coarse Grained Model of Citrate-Capped Gold Nanoparticles Interacting with Lipid Bilayers	23
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	22
Quasi-Relativistic Calculation of EPR g Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance	22
Optimized Hydrogen Mass Repartitioning Scheme Combined with Accurate Temperature/Pressure Evaluations for Thermodynamic and Kinetic Properties of Biological Systems	22
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation	22
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways	22
NMR Coupling Constants Based on the Bethe–Salpeter Equation in the GW Approximation	22
Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions	22
Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force Field	22