Journal of Chemical Theory and Computation

Papers
(The TQCC of Journal of Chemical Theory and Computation is 12. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-02-01 to 2024-02-01.)
ArticleCitations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS570
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space527
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods167
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens153
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions145
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search113
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model109
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems109
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following108
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory105
Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics97
TorchMD: A Deep Learning Framework for Molecular Simulations94
Measuring All Compatible Operators in One Series of Single-Qubit Measurements Using Unitary Transformations92
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method87
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method82
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments80
Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes77
A Multireference Quantum Krylov Algorithm for Strongly Correlated Electrons77
Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea77
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions75
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems73
Bottom-up Coarse-Graining: Principles and Perspectives73
Lipid21: Complex Lipid Membrane Simulations with AMBER71
A Benchmark Open-Source Implementation of COSMO-SAC70
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field69
A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy66
Efficient Exploration of Chemical Space with Docking and Deep Learning65
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries64
PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations63
Iterative Configuration Interaction with Selection62
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions61
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding61
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane59
Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission58
Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods57
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics57
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 Energies56
CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations55
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals55
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models55
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations55
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers54
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding53
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions52
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation52
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four52
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials51
Next-Generation Nonlocal van der Waals Density Functional51
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE51
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents51
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks51
Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field50
Improving Martini 3 for Disordered and Multidomain Proteins50
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations50
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations49
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics49
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo49
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative49
Reference Energies for Intramolecular Charge-Transfer Excitations48
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems48
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach48
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods47
Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation47
NWPEsSe: An Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems46
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space46
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids45
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking45
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern45
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite44
Kernel-Based Machine Learning for Efficient Simulations of Molecular Liquids44
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach44
Small Matrix Path Integral for System-Bath Dynamics44
Highly Efficient, Linear-Scaling Seminumerical Exact-Exchange Method for Graphic Processing Units43
Variational Density Functional Calculations of Excited States via Direct Optimization43
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution43
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations43
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation43
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry43
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods43
Benchmarking Magnetizabilities with Recent Density Functionals43
Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics43
Extended Dynamically Weighted CASPT2: The Best of Two Worlds43
Robust Analytic-Continuation Approach to Many-Body GW Calculations42
Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics42
Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study42
Quantum Embedding Theory for Strongly Correlated States in Materials42
Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover42
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane Simulations42
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts42
Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water41
Performance of Localized Coupled Cluster Methods in a Moderately Strong Correlation Regime: Hückel–Möbius Interconversions in Expanded Porphyrins41
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?41
Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory41
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation40
Low-Order Scaling G0W0 by Pair Atomic Density Fitting40
Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials39
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems38
Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry38
Searching Configurations in Uncertainty Space: Active Learning of High-Dimensional Neural Network Reactive Potentials38
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N438
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 Duality38
Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal Nucleotides38
Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory38
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields38
Efficient Method for Modeling Polarons Using Electronic Structure Methods37
Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules37
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion37
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States37
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning37
Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments37
Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties37
Additive CHARMM36 Force Field for Nonstandard Amino Acids36
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional36
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties36
DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory36
Accelerated CDOCKER with GPUs, Parallel Simulated Annealing, and Fast Fourier Transforms36
An Information-Theory-Based Approach for Optimal Model Reduction of Biomolecules36
Chasing Collective Variables Using Autoencoders and Biased Trajectories36
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone36
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions36
Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations35
A Generalized Variational Principle with Applications to Excited State Mean Field Theory35
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models35
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!35
Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion35
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies35
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations35
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures34
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods34
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR34
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations33
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates33
Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach33
Pragmatic Approach to Photodynamics: Mixed Landau–Zener Surface Hopping with Intersystem Crossing33
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets33
Capturing Choline–Aromatics Cation−π Interactions in the MARTINI Force Field33
Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials33
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study33
Temperature and Phase Transferable Bottom-up Coarse-Grained Models33
Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study32
Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics32
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules32
Density-Corrected DFT Explained: Questions and Answers32
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry32
A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters31
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications31
Mechanisms of Nucleation and Solid–Solid-Phase Transitions in Triblock Janus Assemblies31
Selected Configuration Interaction in a Basis of Cluster State Tensor Products31
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry31
Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields31
Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning30
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces30
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions30
Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians30
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra30
Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex29
Optimizing Molecular Geometries in Strong Magnetic Fields29
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT29
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems29
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems29
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models29
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DF29
Developing a Coarse-Grained Model for Bacterial Cell Walls: Evaluating Mechanical Properties and Free Energy Barriers29
Calculating and Characterizing the Charge Distributions in Solids29
Scalable Constant pH Molecular Dynamics in GROMACS29
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes29
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids29
Predicting Reactive Cysteines with Implicit-Solvent-Based Continuous Constant pH Molecular Dynamics in Amber29
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations28
Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum28
Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity28
Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials28
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study28
Measuring Density-Driven Errors Using Kohn–Sham Inversion28
Correlation Paradox of the Dissociation Limit: A Quantum Information Perspective28
Efficient Amino Acid Conformer Search with Bayesian Optimization28
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies28
Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems28
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?28
Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning28
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space28
Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene28
Concept of Orbital Entanglement and Correlation in Quantum Chemistry28
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!28
Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics28
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications28
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules27
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework27
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance27
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice27
Accelerated Estimation of Long-Timescale Kinetics from Weighted Ensemble Simulation via Non-Markovian “Microbin” Analysis27
Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase27
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System27
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials26
A Nonperturbative Methodology for Simulating Multidimensional Spectra of Multiexcitonic Molecular Systems via Quasiclassical Mapping Hamiltonian Methods26
Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein26
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units26
Diabatization by Machine Intelligence26
Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster26
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging26
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling26
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces26
New and Efficient Implementation of CC326
Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol26
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies26
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration26
Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals26
Z-DNA as a Touchstone for Additive Empirical Force Fields and a Refinement of the Alpha/Gamma DNA Torsions for AMBER26
Small Matrix Path Integral with Extended Memory25
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F1225
Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods25
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States25
Exploration of Free Energy Surfaces Across a Membrane Channel Using Metadynamics and Umbrella Sampling25
Halogen Bonds in Protein Nucleic Acid Recognition25
Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals25
Simulating Absorption Spectra of Multiexcitonic Systems via Quasiclassical Mapping Hamiltonian Methods25
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease25
Electronic Dynamics through Conical Intersections via Quasiclassical Mapping Hamiltonian Methods25
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model25
Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression25
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks25
Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel25
Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory25
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters25
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations25
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics25
Zooming in on the O–O Bond Formation—An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques25
Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics25
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids24
The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes24
Critical Assessment of Common Force Fields for Molecular Dynamics Simulations of Potassium Channels24
Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications24
GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling24
Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation24
SGOOP-d: Estimating Kinetic Distances and Reaction Coordinate Dimensionality for Rare Event Systems from Biased/Unbiased Simulations24
Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics24
Δ-Machine Learned Potential Energy Surfaces and Force Fields24
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach24
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations24
Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory24
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian24
Perturb–Scan–Pull: A Novel Method Facilitating Conformational Transitions in Proteins24
Polarizable Molecular Dynamics Simulations of Two c-kit Oncogene Promoter G-Quadruplexes: Effect of Primary and Secondary Structure on Loop and Ion Sampling24
Polarizable Water Potential Derived from a Model Electron Density24
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection24
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity24
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction23
WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications23
Protein Structure Prediction from NMR Hydrogen–Deuterium Exchange Data23
Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model23
0.049663066864014