Journal of Chemical Theory and Computation

Article	Citations
Transition Moments for STEOM-CCSD with Core Triples	260
New Local Explorations of the Unitary Coupled Cluster Energy Landscape	231
A General Nonbonded Force Field Based on Accurate Quantum Mechanics Calculations for Elements H–La and Hf–Rn	228
Pothos: A Python Package for Polymer Chain Orientation and Microstructure Evolution Monitoring	206
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials	199
Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings	177
Accurate Prediction for Protein–Peptide Binding Based on High-Temperature Molecular Dynamics Simulations	157
Hierarchical Machine Learning of Low-Resolution Coarse-Grained Free Energy Potentials	147
Chiral Spectroscopy of Bulk Systems with Propagated Localized Orbitals	130
Dual-Level Parametrically Managed Neural Network Method for Learning a Potential Energy Surface for Efficient Dynamics	123
Analytical Form of the Fluorescence Correlation Spectroscopy Autocorrelation Function in Chemically Reactive Systems	122
The Dynamic Diversity and Invariance of Ab Initio Water	119
Extrapolation Techniques in Database Construction for Machine-Learning Potentials: Achieving Subchemical Accuracy in Sampling Conformal Funnels in Catalytic Processes	116
BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions	105
Residue–Residue Contact Changes during Functional Processes Define Allosteric Communication Pathways	101
From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery	97
Operator Formalism for Noncollinear Functionals in the Multicollinear Approach	94
Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization	90
modXNA: A Modular Approach to Parametrization of Modified Nucleic Acids for Use with Amber Force Fields	89
Quantum Deep Descriptor: Physically Informed Transfer Learning from Small Molecules to Polymers	87
Exploring Biomolecular Conformational Dynamics with Polarizable Force Field AMOEBA and Enhanced Sampling Method Milestoning	85
Modeling the Fluorescence Quantum Yields of Aromatic Compounds: Benchmarking the Machinery to Compute Intersystem Crossing Rates	84
Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials	79
Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent	79
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver	78

Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials	73
Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence–pKa Relationship	70
Physical Prior Mean-Driven Bayesian Committee Molecular Dynamics (BCMD): From Born–Oppenheimer Dynamics to Curvature-Guided Non-Adiabatic Dynamics	70
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models	70
Extending Non-Perturbative Simulation Techniques for Open-Quantum Systems to Excited-State Proton Transfer and Ultrafast Non-Adiabatic Dynamics	67
Accurate Predictions of Molecular Properties of Proteins via Graph Neural Networks and Transfer Learning	66
Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations	65
Integrating Solvent Effects into the Prediction of Kinetic Constants Using a COSMO-Based Equation of State	64
From Molecules to Devices: A Multiscale Approach to Evaluating Organic Photovoltaics	63
Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin	62
New Framework for Computing a General Local Self-Diffusion Coefficient Using Statistical Mechanics	62
Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62	62
Issue Publication Information	61
Issue Publication Information	60
Issue Editorial Masthead	60
Issue Editorial Masthead	59
Issue Editorial Masthead	59
Allosteric Communication Mediated by Protein Contact Clusters: A Dynamical Model	58
Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures	58
Scaling Graph Neural Networks to Large Proteins	58
Hydrogen, Oxygen, and Lead Adsorbates on Al13Co4(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data	58
On Computing Equilibrium Binding Constants for Protein–Protein Association in Membranes	57
Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O	56
Assessing Nonbonded Aggregates Populations: Application to the Concentration-Dependent IR O–H Band of Phenol	55
First-Principles Simulations of Molecular Optoelectronic Materials: Elementary Excitations and Spatiotemporal Dynamics	54
Many-Body Perturbation Theory with Localized Orbitals: Accounting for Localization Diagrams as Integral Dressing	54
Computational Approach to Phosphor-Sensitized Fluorescence Based on Monomer Transition Densities	54
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo	53
On Sampling Minimum Energy Path	53
Local Resampling Trick for Focused Molecular Dynamics	53
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations	53
Impact of Derivative Observations on Gaussian Process Machine Learning Potentials: A Direct Comparison of Three Modeling Approaches	50
Accurate Computation of Thermodynamic Activation Parameters in the Chorismate Mutase Reaction from Empirical Valence Bond Simulations	50
Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces	50
Global Optimization of Large Molecular Systems Using Rigid-Body Chain Stochastic Surface Walking	49
Efficient Parameterization of Density Functional Tight-Binding for 5f-Elements: A Th–O Case Study	48
Three-Center Tight-Binding Together with Multipolar Auxiliary Functions	48
Unifying Charge-Flow Polarization Models	48
A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories	47
Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories	47
Validation of a Coarse-Grained Martini 3 Model for Molecular Oxygen	46
On the Validity of Constant pH Simulations	46
Rank-Reduced Equation-of-Motion Coupled Cluster Triples: an Accurate and Affordable Way of Calculating Electronic Excitation Energies	45
Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics	45
Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA	45
All-Atom Biomolecular Simulation in the Exascale Era	44
Strategy toward Kinase-Selective Drug Discovery	44
Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials	43
Computational Methods in Immunology and Vaccinology: Design and Development of Antibodies and Immunogens	43
Single and Multi-Hop Question-Answering Datasets for Reticular Chemistry with GPT-4-Turbo	43

Accelerating Pythonic Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs	43
GROMACS Stochastic Dynamics and BAOAB Are Equivalent Configurational Sampling Algorithms	43
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field	43
Fast Approximate but Accurate QM/MM Interactions for Polarizable Embedding	43
The Effective Fragment Molecular Orbital Method: Achieving High Scalability and Accuracy for Large Systems	42
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives	42
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	41
Reverse Nonequilibrium Molecular Dynamics Simulations of a Melt of Kremer-Grest Type Model under Fast Shear	41
Machine Learning Quantum Mechanical/Molecular Mechanical Potentials: Evaluating Transferability in Dihydrofolate Reductase-Catalyzed Reactions	41
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution	40
Nuclear Quantum Effects Made Accessible: Local Density Fitting in Multicomponent Methods	40
Analyzing Lipid Membrane Defects via a Coarse-Grained to Triangulated Surface Map: The Role of Lipid Order and Local Curvature in Molecular Binding	40
Theoretical Development of the Interaction-Asymptotic Region Decomposition Method for Tetratomic Reactive Scattering	40
Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions	40
Addressing Surface Effects at the Particle-Continuum Interface in a Molecular Dynamics and Finite Elements Coupled Multiscale Simulation Technique	39
Computing Rates and Understanding Unbinding Mechanisms in Host–Guest Systems	39
Learning Collective Variables with Synthetic Data Augmentation through Physics-Inspired Geodesic Interpolation	39
Frozen Natural Orbitals for the State-Averaged Driven Similarity Renormalization Group	39
Frozen-Core Analytical Gradients within the Adiabatic Connection Random-Phase Approximation from an Extended Lagrangian	38
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support	38
A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations	38
AMUSET-TICA: A Tensor-Based Approach for Identifying Slow Collective Variables in Biomolecular Dynamics	38
Collective Variables and Facilitated Conformational Opening during Translocation of Human Mitochondrial RNA Polymerase (POLRMT) from Atomic Simulations	38
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	38
Issue Editorial Masthead	38
Issue Publication Information	37
Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl– Channel	37
Issue Editorial Masthead	37
Identification of Protein Cryptic Sites via Conformational Dynamics Capturing and Water-Based Pocket Characterization in Molecular Dynamics Simulations	37
Robust Inversion of Time-Resolved Data via Forward-Optimization in a Trajectory Basis	37
Lipid II Binding and Transmembrane Properties of Various Antimicrobial Lanthipeptides	37
Issue Publication Information	37
Replica Exchange Nested Sampling	36
Coil-Library-Derived Amino-Acid-Specific Side-Chain χ1 Dihedral Angle Potentials for AMBER-Type Protein Force Field	36
How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit	36
Describing Excited States of Covalently Connected Crystals with Cluster and Embedded Cluster Approaches: Challenges and Solutions	36
Benchmark Investigation of SCC-DFTB Against Standard DFT to Model Phononic Properties in Two-Dimensional MOFs for Thermoelectric Applications	36
Efficient Simulation of Surface-Enhanced Raman Scattering with a Simplified Damped Response Theory	36
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations	36
Reconstructing Kernel-Based Machine Learning Force Fields with Superlinear Convergence	36
Ion Channel Reaction Networks: Dielectric Screening and the Importance of Off-Pathway Flux	35
Minimum Tracking Linear Response Hubbard and Hund Corrected Density Functional Theory in CP2K	35
Analytical Forces for the Optimized Effective Potential Calculations	35
Reduced Radial Curves of Diatomic Molecules	35
Probability Density Reweighting of High-Temperature Molecular Dynamics	35
Jahn–Teller Effect on CF3I Photodissociation Dynamics	35
Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics	35
Physics-Inspired Accuracy Estimator for Model-Docked Ligand Complexes	35
Optimization of Large Determinant Expansions in Quantum Monte Carlo	35
Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification	34
Massively Parallel Free Energy Calculations for In Silico Affinity Maturation of Designed Miniproteins	34
Multiscale Simulations to Discover Self-Assembled Oligopeptides: A Benchmarking Study	34
Dipolar Cross-Correlations in Aqueous Systems: How Surfaces Influence Water’s Action at a Distance	34
Power of the Sine Hamiltonian Operator for Estimating the Eigenstate Energies on Quantum Computers	34
Cherry-Picking Resolvents: Recovering the Valence Contribution in X-ray Two-Photon Absorption within the Core–Valence-Separated Equation-of-Motion Coupled-Cluster Response Theory	34
Relativistic Extended-Coupled-Cluster Calculations of P,T-Odd Sensitivity Parameters for Diatomic Molecules	34
Correction to Analytic Linear Vibronic Coupling Method for First-Principles Spin-Dynamics Calculations in Single-Molecule Magnets	34
Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization	33
Exploring Free Energies of Specific Protein Conformations Using the Martini Force Field	33
Quantum–Quantum and Quantum–Quantum-Classical Schemes for Near-Gap Excitations with Projection-Based-Embedded GW-Bethe–Salpeter Equation	33
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA	33
Correction to “Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States”	33
Crystalline and Amorphous Interface Simulations of Donor–Acceptor Blends	33
The Embedded Density Matrix Renormalization Group: Size-Extensive and Quasi-Exact for Nonlinear Quantum Chemistry	33
Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals	33
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method	33
Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models	33
Unsupervisedly Prompting AlphaFold2 for Accurate Few-Shot Protein Structure Prediction	33
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations	33
Quantum Simulation of Molecular Response Properties in the NISQ Era	32
Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules	32
Benchmarking Alchemical Relative Binding Free Energy Calculations for Nucleotide Binding to Multimeric ATPases	32
Predicting the Color Polymorphism of ROY from a Time-Dependent Optimally Tuned Screened Range-Separated Hybrid Functional	32
Curvature-Mediated Pair Interactions of Soft Nanoparticles Adhered to a Cell Membrane	32
Machine Learning-Enabled Development of Accurate Force Fields for Refrigerants	32
Reliable Diradical Characterization via Precise Singlet–Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals	32
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling	32
ANI/EFP: Modeling Long-Range Interactions in ANI Neural Network with Effective Fragment Potentials	32
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations	32
Analytical Gradients of Random-Phase Approximation Plus Corrections from Renormalized Single Excitations	32

Manifold Kernelization of Molecular Surface to Encode Quantum Information of Electronic Attributes for Machine Learning	32
Machine-Learning Electron Dynamics with Moment Propagation Theory: Application to Optical Absorption Spectrum Computation Using Real-Time TDDFT	32
Addressing the Accuracy-Cost Trade-off in Material Property Prediction Using a Teacher-Student Strategy	32
Hierarchical Equations of Motion in Matrix Product States: Formalism and Applications for Charge Transport	31
Improved Protein Model in SPICA Force Field	31
Effective Reconstruction of Expectation Values from Ab Initio Quantum Embedding	31
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification	31
Improving Symbolic Regression for Predicting Materials Properties with Iterative Variable Selection	31
Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity	31
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems	31
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark	31
Boosting Graph Neural Networks with Molecular Mechanics: A Case Study of Sigma Profile Prediction	30
Benchmark Phaseless Auxiliary-Field Quantum Monte Carlo Method for Small Molecules	30
All-Electron Plane-Wave Electronic Structure Calculations	30
Linear and Nonlinear Optical Properties of Molecules from Real-Time Propagation Based on the Bethe–Salpeter Equation	30
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions	30
Correction to “The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design”	30
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations	30
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description	30
LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models	30
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei	30
Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method	30
Grid-Context Convolutional Model for Efficient Molecular Surface Construction from Point Clouds	30
Comprehensive Assessment of Force-Field Performance in Molecular Dynamics Simulations of DNA/RNA Hybrid Duplexes	30
Computational Characterization of DNA Catenanes	30
Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory	30
Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT	29
Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study	29
Data-Efficient Machine Learning Potentials from Transfer Learning of Periodic Correlated Electronic Structure Methods: Liquid Water at AFQMC, CCSD, and CCSD(T) Accuracy	29
Implementation of the UNRES/SUGRES-1P Coarse-Grained Model of Heparin for Simulating Protein/Heparin Interactions	29
Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties	29
De Novo Design of Protein-Binding Peptides by Quantum Computing	29
Continuum–Particle Coupling for Polymer Simulations	29
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	29
Multimer Embedding Approach for Molecular Crystals up to Harmonic Vibrational Properties	29
PCMRESP: A Method for Polarizable Force Field Parameter Development and Transferability of the Polarizable Gaussian Multipole Models Across Multiple Solvents	29
Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis	29
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids	29
Martini 3 Coarse-Grained Force Field for Cholesterol	29
Martini 3 OliGo̅mers: A Scalable Approach for Multimers and Fibrils in GROMACS	29
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?	28
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method	28
COCOMO2: A Coarse-Grained Model for Interacting Folded and Disordered Proteins	28
Bayesian Approach for Computing Free Energy on Perturbation Graphs with Cycles	28
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases	28
Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network	28
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	28
Changing Your Martini Can Still Give You a Hangover	28
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes	28
Halogen Bonding on Water─A Drop in the Ocean?	28
Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors	28
Extending Conceptual Density Functional Theory toward First-Order Reduced Density Matrices: An Open Subsystems Viewpoint on the Fukui Matrix	27
Exploring Chemical Space with Chemistry-Inspired Dynamic Quantum Circuits in the NISQ Era	27
Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning	27
Improving the Potential of Mean Force and Nonequilibrium Pulling Simulations by Simultaneous Alchemical Modifications	27
Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics	27
Capturing Weak Interactions in Surface Adsorbate Systems at Coupled Cluster Accuracy: A Graph-Theoretic Molecular Fragmentation Approach Improved through Machine Learning	27
Issue Editorial Masthead	27
Interconversion of Specific and Equivalent Conductivity of Ions in Electrolyte Solution: Effects of High Ionic Valence and Temperature	27
Transfer Learning Facilitates the Prediction of Polymer–Surface Adhesion Strength	27
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions	27
Basis-Discretized Surface Hopping for Auger Processes	27
Issue Editorial Masthead	27
Six Months as Editor-in-Chief of JCTC: A Reflection	27
Effective Model Reduction Scheme for the Electronic Structure of Highly Doped Semiconducting Polymers	27
Issue Publication Information	27
A Screening Condition Imposed Stochastic Approximation for Long-Range Electrostatic Correlations	26
INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations	26
Geometry-Corrected Quadratic Optimization Algorithm for NDDO-Descendant Semiempirical Models	26
Dissipative Particle Dynamics Simulation of Protein Folding in Explicit and Implicit Solvents: Coarse-Grained Model for Atomic Resolution	26
Free Energy Surface and Molecular Mechanism of Slow Structural Transitions in Lipid Bilayers	26
Minimal Basis Iterative Stockholder Decomposition with Ellipsoidal Atoms	26
Development of Parallel On-the-Fly Crystal Algorithm for Global Exploration of Conical Intersection Seam Space	26
Semiclassical Truncated-Wigner-Approximation Theory of Molecular Vibration-Polariton Dynamics in Optical Cavities	26
Solvent-Environment Dependence of the Excess Chemical Potential and Its Computation Scheme Formulated through Error Minimization	26
Comparison of QM Methods for the Evaluation of Halogen−π Interactions for Large-Scale Data Generation	26
Issue Editorial Masthead	26
Charge-Induced Polarization in Dielectric Particle Systems: A Geometry-Dependent Effect	26
Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion	26
Modeling Realistic Clay Systems with ClayCode	26
Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins	26
Practical Post-Kohn–Sham Methods for Time-Reversal Symmetry Breaking References	25
Bridging Quantum Chemistry and MaxCut: Classical Performance Guarantees and Quantum Algorithms for the Hartree–Fock Method	25
Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information	25
Toward Simulation of Fe(II) Low-Spin → High-Spin Photoswitching by Synergistic Spin-Vibronic Dynamics	25
Catching CRISPR-Cas9 in Action	25
Recalibration of MARTINI-3 Parameters for Improved Interactions between Peripheral Proteins and Lipid Bilayers	25
Unified Implementation of Relativistic Wave Function Methods: 4C-iCIPT2 as a Showcase	25
Generating Coupled Cluster Code for Modern Distributed-Memory Tensor Software	25
Bond-Valence Parameterization for the Accurate Description of DFT Energetics	25
Automated, Consistent, and Even-Handed Selection of Active Orbital Spaces for Quantum Embedding	25
An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes	25
Assessment of the Second-Order Statically Screened Exchange Correction to the Random Phase Approximation for Correlation Energies	25
Acceleration of Self-Consistent Field Calculations Using Basis Set Projection and Many-Body Expansion as Initial Guess Methods	25
Interconnection between Polarization-Detected and Population-Detected Signals: Theoretical Results and Ab Initio Simulations	25