Theoretical and Computational Chemistry articles for United States of America (USA)

Time frame: 1 June 2025 - 30 May 2026

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Count: 207

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count Share
4 2.29
Molecular Scale Hydrophobicity and Adsorption Thermodynamics on Hydrophobic-Charged Surfaces 1.00
Landing-Energy-Controlled Surface Conformation of Electrosprayed Foldamer Molecules on Au(111) 0.04
Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments 0.25
A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials 1.00
1 1.00
Quantification of Radiation-Dominated Heat Transfer in High Temperature Nanoporous Ceramics 1.00
4 3.20
Methyl Proton Spin Relaxation (R2/R1) Enables Sensitive Detection of pH-Dependent Oligomerization in GLP‑1 Analogs 1.00
Propionic Acid Outperforms Formic and Acetic Acid in MS Sensitivity for High-Flow Reversed-Phase LC-MS Bottom-Up Proteomics 0.20
Transfer-Matrix Framework for Modeling Mid-Infrared Vibrational Circular Dichroism Spectra 1.00
Hydrogen/Deuterium Exchange for Chiral Stability Assessment in Acidic Methine-Containing Compounds 1.00
4 1.65
Specific Ion Effects of Chaotropic and Superchaotropic Anions Probed by Raman Hydration-Shell Spectroscopy 0.43
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry 0.50
Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity from Ultrahigh Magnetic Field 27Al MAS NMR Spectroscopy Combined with DFT Calculations 0.22
Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity 0.50
1 1.00
Direct observation of nanoscale bond-ordering in amorphous polystyrene 1.00
5 4.24
Proton-coupled electron transfer driven by coordination-induced bond weakening at a trivalent uranium center 1.00
Direct observation and measurement of the average quantum methyl-tunneling frequency in a protein using Tm-edited double electron–electron resonance EPR spectroscopy 1.00
A practical computational protocol for photocatalytic reactions beyond ground-state approximations 0.33
Temperature-dependence of membrane protein–lipid interactions in membranes 1.00
A core-substituted naphthalene diimide-based supramolecular triangle and its self-assembly into nanostructures 0.91
14 9.19
From molecular to macroscopic: predicting liquid–liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood–Buff theory 1.00
MAPLE: a machine-learning force-field-native platform for automated reaction modeling and enzyme design 0.86
Metal–ligand covalency of C–H activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering 0.44
Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate 0.50
Beyond wingtips: backbone alkylation affects the orientation of N-heterocyclic carbenes on gold nanoparticles 0.36
Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients 0.25
Node-equivariant message passing for efficient and accurate machine learning interatomic potentials 1.00
Latent thermodynamic flows: unified representation learning and generative modeling of temperature-dependent behaviors from limited data 1.00
Local entropy in proteins 0.13
Solvent attenuation of dispersion interactions quantified in polar and nonpolar media using rigid CH–π balances 1.00
Ultrafast photophysics of a positive reversibly switchable fluorescent protein 0.50
Breaking down per- and polyfluoroalkyl substances (PFAS): tackling multitudes of correlated electrons 0.79
Structure-based design of an aromatic helical foldamer–protein interface 0.36
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs 1.00
1 0.40
Association of the Ionizable Organic Compound Lamotrigine with Dissolved Humic Acid: Mechanistic Insights and Modeling Optimization 0.40
8 5.94
Diagnosing the Redox Character of Bond Activation by Main Group Centers: Reductive Addition vs Redox-Neutral Insertion as a Case Study 0.17
Effects of Structure and Bonding on 195Pt Magnetic Shielding Tensors: Insights from Relativistic DFT and Localized Molecular Orbital Analysis 1.00
Direct Determination of Hydration Shell Thickness of Molecular Clusters 0.80
Homoleptic An(IV) Dimethyl Sulfoxide Complexes of Th–Pu Enable Insight into Solution Speciation and Redox 1.00
Distinct Difference in the Geometries of NCCL– Anions (L = N2, CO, CS): A Balance Between π Conjugation and Steric Repulsion 0.14
Inductive-Effect-Driven Tunability of Magnetism and Luminescence in Triangular Layers ANd(SOsub4/sub)sub2/sub (A = Rb, Cs) 0.83
Ultra-Confined Environments May Restrict the Possible Configurations of Supported Metal Complexes 1.00
Refining the VSEPR Model: Limits on the Lone Pair Size as Described by the Electron Localization Function 1.00
1 1.00
Bisecting βGlcNAc: MA’AT analysis of 13C-labeled oligosaccharides containing βGlcNAc-(1→4)-βMan O-glycosidic linkages 1.00
28 21.23
High-pH NMR to Identify Macromolecular Hydrogen-Bonds and Foldons 1.00
Microcanonical Kinetics of Water-Mediated Proton Transfer in 4ABAH+·(H2O)n = 4–6 Clusters (ABA = Aminobenzoic Acid): A Model System for Size-Dependent Relaxation to Ergodic Behavior 1.00
Origin of the 31P NMR Chemical Shift in Lewis Acid Adducts of Triethylphosphine Oxide. Does the Gutmann–Beckett Method Relate to Lewis Acid Strength? 0.50
Mechanistic Continuum from Stepwise to Concerted Proton-Coupled Electron Transfer Pathways at a Synthetic Tricopper Cluster 1.00
Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn–Sham Density Functional Theory Does Not 1.00
Computing Solvation Free Energies of Small Molecules with Experimental Accuracy 0.33
When Core Orbitals Act as Valence Orbitals: Linear and Bent Geometries of MX2 for X a Halogen and M an Alkaline Earth 1.00
Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations 0.60
Stepwise Hydration Reveals Conformational Switching in Chiral Prolinol 0.30
A Conceptual Framework for the Crystallizability of Organic Compounds 0.29
Biomolecular Phase Boundaries are Described by a Solubility Product That Accounts for Variable Stoichiometry and Soluble Oligomers 0.83
Curvature-Corrected Surface Tension Governs Nucleation in Molecular Systems 1.00
Gas-Phase-like Inertial Rotation of a Platonic Solid in Reticular Amphidynamic Crystals of CUB-5: Molecular Dynamics and Experiment 1.00
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit 0.20
Reversible Interfacial Hydride Transfer as a Complementary Tool To Measure Molecular Hydricity 1.00
Correlated Calorimetric and Potentiometric Titration Elucidates Quantitative Lithium Cation Coordination Thermodynamics 1.00
Reliable pKa Prediction through Efficient Incorporation of Anharmonicity within the Nuclear–Electronic Orbital Framework 1.00
Understanding and Controlling the Colloidal Stability of CdSe Nanoplatelets by Solvation Force Engineering 0.20
The Action of Plastic Degrading Enzyme Is Accelerated Mainly Due to an Increase in Thermal Stability Rather Than by an Inherent Catalytic Effect 1.00
Origins of Tetrahedral Order in Ice 1.00
Bumps on the Road: The Way to Clean Relaxation Dispersion Magic-Angle Spinning NMR 0.43
Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis 1.00
From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations 0.90
Rotation Kinetics of Molecular Motors Influence Their Ability to Kill Cancer Cells and Induce Cellular Calcium Signaling 1.00
Combining Theory and Experiment to Map the Atomic-Level Structure–Energy Pathways of Adsorbate-Mediated Phase Changes in a Cooperatively Flexible Metal–Organic Framework 1.00
Design Rules to Engineer the Spin Structure of Crsup4+/sup Molecular Qubits via Matrix Modularity 0.58
TRPM8 Protein Dynamics Correlates with Ligand Structure and Cellular Function 1.00
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water 0.06
28 24.72
Conformations and Thermodynamics of Mechanically Linked Polyelectrolyte Rings 0.17
Helicity of a Confined Bottlebrush Ring Polymer 1.00
Local Chain Dynamics in Sequence-Controlled Polymers as a Tunable Handle for Rare Earth Sequestration 1.00
Origins of the Bottlebrush Scattering Peak: Packing and Microphase Separation in Brush-like Polymers 0.44
Carboxyl Dissociation Degree (α) and pKa of Weak Polyelectrolyte Membranes in Dilute and Concentrated External Salt Solutions for Sustainable Technologies 1.00
Microstructure Evolution during Nonsolvent-Induced Phase Separation: A Joint Experimental–Computational Investigation into Membrane Formation 0.86
Segmental dynamics and local motions in disordered random copolymers 1.00
Molecular Mechanisms of Strength and Toughness in Slide-Ring Polymer Networks: Insights from Coarse-Grained Molecular Dynamics Simulations 1.00
Segmental Interaction Energy Controls a Wide Range of Material Behavior 1.00
Investigation of Templated Entanglements in Polymer Networks via Small-Angle Scattering Techniques 1.00
In-Line Molar Mass Determination in Semidilute Polymer Solutions 1.00
Tunable Cooperative Motion, Rigidity, and Glassy Dynamics in Knotted Ring Polymer Melts 0.33
Asymmetric Effects Underlying Dynamic Heterogeneity in Miscible Blends of Poly(methyl methacrylate) with Poly(ethylene oxide) 1.00
Temperature-Driven Two-Stage Knot Dynamics 1.00
Torsional Polymer Chains: Flexibility Models, Conformational Entropy, and Uniaxial–Biaxial Nematic Phase Transition 1.00
DOSY 1H NMR as an Accessible Technique for Characterizing Trends in Bottlebrush Polymer Molecular Weight 1.00
Hydrogen Bonding in Supramolecular AB/C Melts: From Negative χ to Coherent-States Theory 1.00
Topologically Directed Simulations Reveal the Impact of Geometric Constraints on Knotted Proteins 0.67
Parameterizing Conjugated Polymers as Ribbon-like Chains 1.00
Structural Correlations Control Collective Contributions to the Conductivity of Polymerized Ionic Liquids 1.00
Coherent State Field Theory for Reversible Gelation of Star Polymers 1.00
Concentration-Driven Slowdown of Chain-Exchange Kinetics in Block Copolymer Micelle Solutions 1.00
CG-BigSMILES: Line Notation for Coarse-Grained Models of Polymers 0.75
Equilibrium Morphologies of a Macromolecule under Soft Confinement 0.50
Conformation of Ionomers in Uniaxial Elongation Deformation 1.00
Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes 1.00
The Importance of Branch Placement on the Dilute Solution Properties of Comb-like Macromolecules 1.00
Single-Molecule Force Spectroscopy Studies of Oxy Substituent Effects on the Reactivity of gem-Dihalocyclopropane Mechanophores 1.00
2 1.17
Ab Initio Polariton Transport Dynamics with the Classical Path Approximation 1.00
Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces 0.17
1 0.08
Experimental determination of partial charges with electron diffraction 0.08
1 1.00
Site-resolved energetic information from HX–MS experiments 1.00
12 7.69
Bridging quantum mechanics to liquid properties via a universal organic force field 0.31
Correlating solvation shell dynamics and ion transport in highly ordered nanoporous polymers 1.00
Atomistic characterization of the maturation mechanisms in the HIV-1 capsid domain 1.00
Learning data-efficient coarse-grained molecular dynamics from forces and noise 0.25
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging 0.67
Extending the range of graph neural networks with global encodings 0.13
A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics 0.73
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces 1.00
Optimized protein-water interactions and torsional refinements yield balanced atomistic protein force fields 1.00
Peering inside the black box by learning the relevance of many-body functions in neural network potentials 0.10
Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution 0.60
Machine learning of charges and long-range interactions from energies and forces 0.92
1 1.00
An experimental proxy of water displaceability for ligand discovery 1.00
4 3.38
Mott transition from the nonanalyticity of the one-body reduced density-matrix functional 1.00
Resonant states and nuclear dynamics in solid-state systems: The case of silicon-hydrogen bond dissociation 0.67
Tackling the one-electron self-interaction error within the semilocal density functional framework 0.71
First-principles computations of the Stark shift of a defect-bound exciton: The case of the T center in silicon 1.00
18 11.01
Resolving the Arrhenius Paradox by Isochoric Analysis of Rotational Barriers in Molecular Glasses 0.25
Ab Initio Theory of Optical Activity in 𝛼-Quartz in the 𝐺⁡𝑊-Bethe-Salpeter-Equation Framework 1.00
Nonadiabatic Strong-Field Photoionization Revisited 0.92
Elastic Turbulence in Highly Entangled Polymers and Wormlike Micelles 0.25
Field-Emission-Induced Terahertz Plasma Waves and Instabilities in Microdischarges 0.33
Diffusive and Enzymatic Modulation of the Dynamic Size Distribution of DNA Droplets 1.00
Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces 0.75
Wave-Function-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals 0.37
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice 0.38
Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory 0.33
Control of Dipolar Dynamics by Geometrical Programming 0.93
Hierarchical Knot Formation of Semiflexible Filaments Driven by Hydrodynamics 0.75
Chain-Length-Dependent Correlated Molecular Motion in Polymers 0.25
Machine-Learning Interatomic Potentials for Long-Range Systems 0.17
Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems 1.00
Probing Topological Entanglement on Large Scales 0.33
Aqueous Ion Mobility over a Broad Concentration Range 1.00
Anomalous Hard-Wall Repulsion between Polymers in Solvent Mixtures and Its Implication for Biomolecular Condensates 1.00
1 1.00
Large Language Model-Type Architecture for High-Dimensional Molecular Potential Energy Surfaces 1.00
17 12.41
Transient ion-mediated interactions regulate subunit rotation in a eukaryotic ribosome 1.00
Energy landscape statistics and thermodynamics of a machine-learned model of water 0.67
Electron localization in noncompact covalent bonds captured by the r2SCAN+V approach 0.71
Mesophases as stepping stones to enhance crystallization kinetics in nanoparticle self-assembly 1.00
An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals 0.13
The moving Born–Oppenheimer approximation 0.88
Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians 1.00
Water-mediated hydrogen bonds and local side-chain interactions in the cooperative collapse and expansion of PNIPAM oligomers 0.60
Probing the dark energy in the functional protein universe 0.40
Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions 0.82
Data-driven enhanced sampling of mechanistic pathways 1.00
Cartesian equivariant representations for learning and understanding molecular orbitals 0.95
Fast calculation of small-angle scattering profiles of dense protein solutions modeled at the all-atom level 1.00
Computational investigation of water glasses using machine-learning potentials 1.00
Logarithmic kinetics and bundling in random packings of elongated 3D physical links 0.06
Casimir self-assembly: A platform for measuring nanoscale surface interactions in liquids 0.20
Amino acid transfer free energies reveal thermodynamic driving forces in biomolecular condensate formation 1.00
1 1.00
Microcanonical kinetics of water-mediated proton transfer in microhydrated 4-aminobenzoic acid 1.00
5 4.19
Understanding the density maximum of water with machine-learned potentials 0.81
Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments 0.38
Specific ion effects on ion transport in charged polymer membranes 1.00
Mapping structures and dynamics with frequency-correlated diffusion exchange 1.00
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies 1.00
44 32.86
Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning 1.00
Kinetic Superselectivity in Multivalent Binding 0.20
Solvent Environment Influences Molecular Conformation and Electron Transport in Peptides 1.00
Computational Method for the Detection of Communication Pathways in Enzymes that Correlate with Experimentally Defined Thermal Activation Networks 1.00
Gel-Based NMR Method for Observing Submicrosecond Protein Dynamics at Atomic Resolution 1.00
Importance of Monomer-Flexibility Effects for Spectra of Molecular Clusters 0.17
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems 0.80
Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory 0.17
Sampling the Grand Canonical Ensemble with Multisite λ Dynamics 1.00
GAMA: A Robust and Automated Fragment-Based Quantum Chemistry Method for Biomolecular Systems 1.00
Molecular Origin of Correlated Bath Effects in Photoinduced Charge Transfer Dynamics in Polar Solvents 0.45
Is the Matrix Completion of Reduced Density Matrices Unique? 0.29
Accurate Measurements of Solvent Exchange in Asparagine and Glutamine Side-Chain NH2 Groups of Proteins by z-Exchange NMR Spectroscopy 1.00
Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs 1.00
Disruption of Hydrogen Bond Networks by Organic Salts 1.00
Proton Quantum Effects on Electronic Excitation in Hydrogen-Bonded Organic Solid: A First-Principles Green’s Function Theory Study 1.00
Stochasticity of Solvent Dynamics: Why Dipoles Emerge Where No Dipoles Are Expected? 1.00
Mapping Nonlinear Solvation at the Air–Organic–Solution Interface Using an Azide Probe 1.00
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin–Wigner Perturbation Theory 1.00
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections? 0.18
Learning Molecular Conformational Energies Using Semilocal Density Fingerprints 1.00
A Meta-Generalized Gradient Approximation for the Cavity-Dependent Exchange-Correlation Interaction in Strongly Coupled Light–Matter Systems 1.00
“Gold-Standard” Δ-Machine Learned Transferable Potential for Linear Alkanes 0.33
Accurate Crystal Field Hamiltonians of Single-Ion Magnets at Mean-Field Cost 1.00
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials 0.20
Regularized Perturbation Theory for Ab Initio Solids 1.00
A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo 0.75
Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer 0.22
Breaking the 1 cm–1 Discrepancy with Experiment Limit in First-Principles Calculations of Water Dimer Vibration–Rotation–Tunneling Spectra 0.50
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory 1.00
Modeling the Electronic Coupling in Squaraine Thin Films: The Unusual Case of Three Davydov Components 0.17
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets 1.00
Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors 0.67
Nonlinear Scaling of Water–Ion Interactions and Dynamics in Alkaline Solutions 1.00
Learning Long-Range Interactions in Equivariant Machine Learning Interatomic Potentials via Electronic Degrees of Freedom 0.67
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters 1.00
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster 1.00
Computing Hydrogen Tunneling Splittings with Nuclear−Electronic Orbital Multireference Configuration Interaction 1.00
Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange 1.00
Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations 0.56
In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents 0.44
The Q-AMOEBA (CF) Polarizable Potential 0.10
Photoelectron Spectroscopy and Ion Chemistry of Benzoxazolide 1.00
Structure and Dynamics of COsub2/sub at the Air–Water Interface from Classical and Neural Network Potentials 1.00
1 0.50
Physics-Embedded Graph Neural Operator for Interaction-Controlled Colloidal Aggregation 0.50

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