Theoretical and Computational Chemistry articles

Time frame: 1 May 2025 - 30 April 2026

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Count: 522

Article ‘Count’ for Theoretical and Computational Chemistry.

Journal Count
11
Gating Upconversion Electroluminescence in a Single Molecule via Adsorption-Induced Interaction of Unpaired Spin
Direct Measurement of Protein Pair Interaction Potential
Molecular Scale Hydrophobicity and Adsorption Thermodynamics on Hydrophobic-Charged Surfaces
Landing-Energy-Controlled Surface Conformation of Electrosprayed Foldamer Molecules on Au(111)
Bridging the Gap: Using Machine Learning Force Fields to Simulate Gold Break Junctions at Pulling Speeds Closer to Experiments
A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials
Solvent Effects on the Mechanical Enhancement of Wet-Drawn Carbon Nanotube Assemblies
Dynamics of Reconfigurable Plasmonic Metamolecules Characterized by High-Throughput Time-Resolved Circular Differential Scattering
Engineered Microalgal Extracellular Vesicles for Enhancing Mitochondrial Homeostasis in Radiodermatitis Prevention
Sidestepping Intermolecular Hydrogen Bonds: How Single Water Molecules Adsorb and Assemble on the Calcite(104)–(2 × 1) Surface
Metal Armor-Decorated Neutrophil Micromotors with Self-Propelled and Targeting Function for Brain Injury Precise Therapy
1
Insights from molecular dynamics into bactericidal mechanisms of copper and carbon substrates using reactive force-field
2
BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
1
K‐Edge‐Inspired Selenomelanin Hydrogel: An X‐Ray Filtering Biomaterial for Skin Protection in Radiotherapy
7
Propionic Acid Outperforms Formic and Acetic Acid in MS Sensitivity for High-Flow Reversed-Phase LC-MS Bottom-Up Proteomics
Transfer-Matrix Framework for Modeling Mid-Infrared Vibrational Circular Dichroism Spectra
Binding Gel Optimization for the Detection of Organomineral Iron Colloids with the Diffusive Gradients in Thin Films Method
Hydrogen/Deuterium Exchange for Chiral Stability Assessment in Acidic Methine-Containing Compounds
Research on the Mechanism of Enhancing the Adsorption Capacity of Molecularly Imprinted Polymers Based on the Molecular Crowding Effect
Hyperpolarized NMR Combined with Quantum Mechanical Simulations Reveal Atomistic Structures of Calcium Phosphate Prenucleation Clusters
Hydrogen-Bond Duality Underlying the Enthalpy Anomaly in D2O-Ethanol Mixtures
18
Homoleptic and Heteroleptic Borylones L1-B(Ph)-L2
Homoleptic and Heteroleptic Carbones L1-C-L2
Residue‐Specific Signatures of Structural Water Identified by Dissolution Dynamic Nuclear Polarization with UV‐Generated Radicals
Proton Tautomerism for Anhydrous Superprotonic Conduction in 1,2,3‐Triazolium Dihydrogen Phosphate Crystal
AIMNet2-NSE: A Transferable Reactive Neural Network Potential for Open-Shell Chemistry
Water Networks as Hydrophobic Recognition Motifs in Proteins
Solvation Entropy as a Lever for Steering the Macroscopic Properties of a Functional Supramolecular Helical Polymer
Quantifying Effective Dehydrated Ion Sizes Based on Pore-Ion Steric Properties to Predict Separation Selectivity
Resonant Dative Bonds
Quantifying Å-Scale Non-Additive Solvation at Nanoparticle Interfaces
Prediction of One‐Dimensional Metallicity and π‐Band Superconductivity in Rhodizonate Radical Pancakes
Cold‐Captured Dynamic Hydration Networks in Oxime‐Based Photoswitches: A Theoretical Challenge Uncovered by Rotational Spectroscopy
Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures
Evidence for Methylaluminoxane (MAO) Molecular Structure and Reactivity from Ultrahigh Magnetic Field 27Al MAS NMR Spectroscopy Combined with DFT Calculations
Spatio‐Temporal Processes of Diffusion‐Controlled Communication in Hierarchical Multi‐Compartments
π‐Electron Donation at the Sulfoximidoyl Nitrogen Atom
Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity
Polarization‐Induced Quantum Confinement of Negative Charge Carriers by Organic Nanoporous Frameworks
13
Quantitative evaluation of intermolecular interactions in Fe(iii) spin crossover systems via metal dilution
Local environment neighbor sensitivity analysis: visualization of cation effect at liquid–solid interface
Direct observation and measurement of the average quantum methyl-tunneling frequency in a protein using Tm-edited double electron–electron resonance EPR spectroscopy
A practical computational protocol for photocatalytic reactions beyond ground-state approximations
Equilibrium molecular structure of cyclic(alkyl)(amino)carbene copper(i) carbazolide with intramolecular agostic and anagostic C–H⋯Cu interactions from gas-phase electron diffraction
The flexible behaviour of a trigonal arylimido iron complex
Atomistic picture of the self-assembly dynamics of phenylalanine tripeptide into nanofibres: hierarchical mechanism and the role of on-pathway water dynamics
Mechanical properties of graphene oxide from machine-learning-driven simulations
Temperature-dependence of membrane protein–lipid interactions in membranes
Advances in the understanding of molecular beryllium element bonding
Tuning the electronic structure of a rod-like DNA-stabilized silver nanocluster Agsub28/subClsub2/sub for photophysics in the NIR-II window
A core-substituted naphthalene diimide-based supramolecular triangle and its self-assembly into nanostructures
Stereochemical matching determines both helix type and handedness in α/γ-peptides with a cyclic-constrained γ-amino acid
32
MAPLE: a machine-learning force-field-native platform for automated reaction modeling and enzyme design
Metal–ligand covalency of C–H activating iridium complexes from L-edge valence-to-core resonant inelastic X-ray scattering
Nuclear quantum effects and vibrational resonances in organic hydrates: theoretical and experimental insights from DMSO monohydrate
Dinitrogen complexes N2L2 (L = N2, CO, CS, NO+, CN−)
Beyond wingtips: backbone alkylation affects the orientation of N-heterocyclic carbenes on gold nanoparticles
Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients
Few-shot molecular property optimization via a domain-specialized large language model
Node-equivariant message passing for efficient and accurate machine learning interatomic potentials
Latent thermodynamic flows: unified representation learning and generative modeling of temperature-dependent behaviors from limited data
Local entropy in proteins
A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles
Solvation strategies for free-energy calculations in a halogen-bonded complex: implicit, explicit, and machine learning approaches
AM-C33: an altermagnetic carbon
Data-driven approach to elucidate the correlation between photocatalytic activity and rate constants from excited states
Solvation or not solvation: tunneling reactions of molecules embedded in cryogenic matrices
Solvent attenuation of dispersion interactions quantified in polar and nonpolar media using rigid CH–π balances
Differences and similarities in the chemical bonding of intermetallic phases in the Ca–Al–Pt system
Ultrafast photophysics of a positive reversibly switchable fluorescent protein
Breaking down per- and polyfluoroalkyl substances (PFAS): tackling multitudes of correlated electrons
AIQM2: organic reaction simulations beyond DFT
What distinguishes the strength and the effect of a Lewis base: insights with a strong chromogenic silicon Lewis acid
The critical helping hand of water: theory shows the way to obtain elusive, granular information about kinetic asymmetry driven systems
Structure-based design of an aromatic helical foldamer–protein interface
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
Enhancing binding affinity predictions through efficient sampling with a re-engineered BAR method: a test on GPCR targets
Exploring hyperfine coupling in molecular qubits
Accurate vibrational hydrogen-bond shift predictions with multicomponent DFT
Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations
AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs
The hole mass in Car–Parrinello molecular dynamics: insights into the dynamics of excitation
Accurate prediction of the kinetic sequence of physicochemical states using generative artificial intelligence
IMPRESSION generation 2 – accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT.
1
Structural characterization of archaeal GDGT cyclization: Linking physiological adaptation to paleotemperature reconstruction
5
Insights into CO2-hexane phase behavior under inorganic nanopore confinement: a Wang-Landau transition-matrix Monte Carlo study
Unraveling tar formation mechanisms in pyrolysis of tar-rich and tar-containing coals: A combined ReaxFF MD and experimental study
Effect of clay minerals on methane hydrate formation: Thermodynamic and kinetic
Effect of pyrolysis products phase behavior on the fluid production in the in-situ conversion of medium-low maturity shale
Impact of Hydrogen Sulfide on CO2 Mineralization and Carbon Storage Efficiency
1
Spatiotemporal patterns of gross alpha and beta radioactivity in surface water and tap water and implications for radiological exposure: A 12-year study in Beijing, China
2
The NH4+–N Adsorption Performance Regulated by the External Surface of Water Storage Clay: Particle Size Effect and Path Analysis
Environmental Radiological Monitoring and Risk Assessment in Shale Gas Areas
2
Modeling Radiative Efficiency across Fluorinated Molecules: Bridging Chemistry and Climate Policy for Global Warming Potential Estimations
Association of the Ionizable Organic Compound Lamotrigine with Dissolved Humic Acid: Mechanistic Insights and Modeling Optimization
1
Light-shinning-through-thin-wall radio frequency cavities for probing dark photon
2
Zinc isotopes equilibrium fractionation induced by α-Al2O3 surface adsorption and its implications: A density functional theory study
Revisiting NH4+–Na+ cation exchange selectivity on smectites: Implications for ammonium/ammonia distribution and speciation in icy planetesimals, Ceres, and Enceladus
29
Diagnosing the Redox Character of Bond Activation by Main Group Centers: Reductive Addition vs Redox-Neutral Insertion as a Case Study
Structural, Electronic, and Magnetic Properties of KCrF3: A Quantum-Mechanical Investigation
Theoretical Prediction of Strong Be–B and Be–Al Bonds in [FBeER3]− (E = B, Al; R = H, CH3, Ph) Adducts: Dative or Covalent Bonding?
Toward Quantitative Computations of Exchange Coupling Constants in Transition-Metal Complexes via Multireference Driven Similarity Renormalization Group
Tuning the Magnetic Anisotropy and Energy Barrier of Sulfido-Bridged Dy2 Field-Induced Single-Molecule Magnets through Solvent Ligation
Stabilities of Ac3+ Complexes Relevant as Radiopharmaceuticals
Effects of Structure and Bonding on 195Pt Magnetic Shielding Tensors: Insights from Relativistic DFT and Localized Molecular Orbital Analysis
An Ab Initio Calculation and Feature Attribution Analysis Study on Bipyramidal Mononuclear Dysprosium Complexes: Magnetic Anisotropy, Single-Molecule Magnet Property, and the Effect of Covalency
Local Electronic Structure, Magnetic Properties, and Optical Transitions of Nd:YAG: An Integrated Quantum Chemical Methods and Magnetic Resonance Study
Crystallographic Analysis under Pressure Can Resolve Ambiguity Regarding Chirality: The Case of an Imidazolium-Based Coordination Network
Why Cd Outcompetes Zn at Sulfur: Transferable Orbital Rules from Hydration to Thiolate Binding
Direct Determination of Hydration Shell Thickness of Molecular Clusters
A Force Field Model for Actinyl Cations AnO22+ and AnO2+ (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field
Macrocyclic and Hydroxamate Ligands for 225Ac Radiopharmaceuticals: Evaluating SSTR2-Targeting Potential
Synthesis and Photophysical Properties of Ru Homo- and Heterodinuclear Transition Metal Complexes Bearing Tetrakispyrazolylethene as a Bridging Ligand
Homoleptic An(IV) Dimethyl Sulfoxide Complexes of Th–Pu Enable Insight into Solution Speciation and Redox
Bonding Analysis of Diazoalkenes and Alkylidene Ketenes: Carbone Analogues or Not?
Distinct Difference in the Geometries of NCCL– Anions (L = N2, CO, CS): A Balance Between π Conjugation and Steric Repulsion
Ab Initio Thermochemistry of the First-Row Transition Metal Tris(Acetylacetonates): Refined, Revisited, and Recommended
Coexisting Displacive and Order–Disorder Lattice Instabilities in the Antiferroelectric Titanite CaTiSiO5
Counterintuitive Impact of Polar Solubilizing Group Functionalization on Ligand Solubility and f-Block Element Affinity
Inductive-Effect-Driven Tunability of Magnetism and Luminescence in Triangular Layers ANd(SOsub4/sub)sub2/sub (A = Rb, Cs)
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes
Organozinc Reagents in Solution: Insights from Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy
Ultra-Confined Environments May Restrict the Possible Configurations of Supported Metal Complexes
Spectroscopic Implications for [N–X–N]sup+/sup (X = I, Br)-Type Halonium Compounds with Formal Hypervalency
Refining the VSEPR Model: Limits on the Lone Pair Size as Described by the Electron Localization Function
Unravelling the Strain: Accurate Ring Strain Energies in Chalcogeniranes and Predictive Models for Most p-Block Three-Membered Rings
Detection of Two Different Inner-Sphere Solvent Species in a Eu3+-Based ParaCEST Agent Dissolved in a Mixture of Methanol and Water: The Impact of Solvents on Exchange Dynamics
3
Bisecting βGlcNAc: MA’AT analysis of 13C-labeled oligosaccharides containing βGlcNAc-(1→4)-βMan O-glycosidic linkages
Using CEST NMR to Discover Previously Unobserved States on the Free Energy Surface of Proteins: Application to the L99A Cavity Mutant of T4 Lysozyme
FAT-5/SCD5-mediated lipid localization in lysosomes alleviates gamma radiation injury in Caenorhabditis elegans
1
Synergistic stabilization of lead and arsenic by biochar-derived dissolved organic matter and iron-doped mediated montmorillonite: Molecular mechanism and environmental implications
63
Probing Weak Halogen Bonding in Aqueous Solution
Solvent-Induced Stereomutation in Supramolecular Assemblies Explained by Hansen Solubility Parameters
High-pH NMR to Identify Macromolecular Hydrogen-Bonds and Foldons
Supramolecular Interactions Modulate Raman Relaxation in D5h Symmetric Dy(III) Single-Molecule Magnets Opening the Magnetic Hysteresis up to 50 K
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
Origin of the 31P NMR Chemical Shift in Lewis Acid Adducts of Triethylphosphine Oxide. Does the Gutmann–Beckett Method Relate to Lewis Acid Strength?
Mechanistic Continuum from Stepwise to Concerted Proton-Coupled Electron Transfer Pathways at a Synthetic Tricopper Cluster
Integrating NMR Restraints into Coarse-Grained Simulations: Toward Accurate Conformational Ensembles of Complex Protein Systems
Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms
Medium-Range Structural Order in Amorphous Arsenic
Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn–Sham Density Functional Theory Does Not
Acquiring Focus on Paramagnetic Single-Atom Sites with Fast Magic-Angle Spinning NMR
Computing Solvation Free Energies of Small Molecules with Experimental Accuracy
Hydrogen-Bonding Chains Twist the Peptide Bond as Revealed by Rotational Spectroscopy in N-Ethylformamide–Water Complexes
Extending the Distance Range in Double Electron–Electron Resonance Measurements of Transition Metal Clusters
Magnetic Hysteresis at 31 K in a Four-Coordinate Dysprosium(III) Amide Complex
Quantitative Membrane Paramagnetic Relaxation Enhancement (mPRE) Measurements on Lipid-Anchored Proteins: Insight into Orientational Dynamics
Proton-Transfer Isomerization Driven by Strong Electric Fields in Aqueous Microdroplets
Understanding the Mechanism of Nontraditional Zeolite Synthesis Using In Situ Nuclear Magnetic Resonance Spectroscopy and X-ray Diffraction
When Core Orbitals Act as Valence Orbitals: Linear and Bent Geometries of MX2 for X a Halogen and M an Alkaline Earth
Unraveling the Humidity-Induced Phase Transition in CALF-20 via Machine Learning Potentials
Stepwise Hydration Reveals Conformational Switching in Chiral Prolinol
Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations
A Conceptual Framework for the Crystallizability of Organic Compounds
Biomolecular Phase Boundaries are Described by a Solubility Product That Accounts for Variable Stoichiometry and Soluble Oligomers
Curvature-Corrected Surface Tension Governs Nucleation in Molecular Systems
Unravelling the Origin of Water’s Thermal Conductivity Maximum: Compressibility, Tetrahedrality and Nuclear Quantum Effects
Gas-Phase-like Inertial Rotation of a Platonic Solid in Reticular Amphidynamic Crystals of CUB-5: Molecular Dynamics and Experiment
Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit
Light-Driven Paramagnetic Tags for Efficient Pseudocontact Shifts Measurements in Protein NMR Spectroscopy
From Spheres to Cones: Structural Instabilities and Acidity at Conical Regions in Trivalent Metal Ion Nanoclusters
Reversible Interfacial Hydride Transfer as a Complementary Tool To Measure Molecular Hydricity
Correlated Calorimetric and Potentiometric Titration Elucidates Quantitative Lithium Cation Coordination Thermodynamics
Reliable pKa Prediction through Efficient Incorporation of Anharmonicity within the Nuclear–Electronic Orbital Framework
Understanding and Controlling the Colloidal Stability of CdSe Nanoplatelets by Solvation Force Engineering
Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields
CH–π Interactions Elucidated at the Single-Molecule Level
Solid-State 2H NMR Analysis for Hierarchical Water Clusters Confined to Quasi-One-Dimensional Molecular Nanoporous Crystals
In Situ 3D Structural Determination of Soft Biomaterials by Computationally Assisted Polarized Raman Spectroscopy
iDe Novo/i Structure Determination of Covalent Organic Frameworks by NMR Crystallography
Origins of Tetrahedral Order in Ice
The Action of Plastic Degrading Enzyme Is Accelerated Mainly Due to an Increase in Thermal Stability Rather Than by an Inherent Catalytic Effect
Stable and Accurate Orbital-Free Density Functional Theory Powered by Machine Learning
Bumps on the Road: The Way to Clean Relaxation Dispersion Magic-Angle Spinning NMR
Photon-by-Photon Fluorescence Lifetime Analysis of Within-Burst State Transitions of Single Proteins in Lipid Membranes
Rethinking the Excited-State Redox Properties of Iron(III) Complexes for LMCT Photoredox Catalysis
From Molecular Dynamics to the Conductivity of Sulfuric Acid: Ultrafast Optical Kerr Effect Experiments and Ab Initio Molecular Dynamics Simulations
Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis
Understanding Anomalous Cage-Escape Dynamics in Photoredox Processes Driven by a Fe(III) N-Heterocyclic Carbene Complex
Unraveling the Crystal Structures of Ag2Ch (Ch = S, Se, Te) via Simultaneous X-Ray Diffraction and Total Scattering
Structural Insights into the Force-Transducing Mechanism of a Motor–Stator Complex Important for Bacterial Outer Membrane Lipid Homeostasis
Quantum Hydrogen Tunneling in an Iridium Dihydride Complex
Interspersed Assembled Monolayers Enhance Hole Transport in High-Efficiency Organic and Perovskite Solar Cells
Uncovering Polyoxometalate Speciation in Hydrothermal Systems by Combining Computational Simulation with X-ray Total Scattering
Rotation Kinetics of Molecular Motors Influence Their Ability to Kill Cancer Cells and Induce Cellular Calcium Signaling
Small Molecules Influence the Physical Microenvironment of Biomolecular Condensates
Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior
Combining Theory and Experiment to Map the Atomic-Level Structure–Energy Pathways of Adsorbate-Mediated Phase Changes in a Cooperatively Flexible Metal–Organic Framework
Turing-Patterned Catalyst-Ionomer Architectures for Enhanced Mass Transport in Anion Exchange Membrane Fuel Cells
Design Rules to Engineer the Spin Structure of Crsup4+/sup Molecular Qubits via Matrix Modularity
TRPM8 Protein Dynamics Correlates with Ligand Structure and Cellular Function
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water
MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules
56
Microstructure Evolution during Nonsolvent-Induced Phase Separation: A Joint Experimental–Computational Investigation into Membrane Formation
Predicting Polymer Toughness: A Quantitative Framework Based on Interfacial Coverage Density
Force-Induced Elastic Softening and Conformational Transitions in a Polyampholyte Chain
Segmental dynamics and local motions in disordered random copolymers
Suppression of Melting Temperature Depression of PEG in Solutions by Hydroxyl Groups in Solvents Studied by DSC
Response of Fluorescent Molecular Rotors in Ternary Macromolecular Mixtures
Extensional Elasticity and Pearl-Necklace Structures in Amphiphilic Bottlebrushes
Molecular Mechanisms of Strength and Toughness in Slide-Ring Polymer Networks: Insights from Coarse-Grained Molecular Dynamics Simulations
Selective Fluorescence Correlation Spectroscopy to Reveal Solvent Effects on P(NDI2OD-T2) Copolymers in Solutions
A Mathematical Approach to the Ring-Chain Equilibria of (Co)polymers for Chemical Recycling
Segmental Interaction Energy Controls a Wide Range of Material Behavior
Investigation of Templated Entanglements in Polymer Networks via Small-Angle Scattering Techniques
In-Line Molar Mass Determination in Semidilute Polymer Solutions
Tunable Cooperative Motion, Rigidity, and Glassy Dynamics in Knotted Ring Polymer Melts
End Curvature-Mediated Entropy Effects on Transport of Nanorods in Polymer Networks
Varying States and Dynamics of Water within Hydrogels across Rubbery-to-Glassy Transition
Regulation Mechanism of Entropy–Enthalpy Compensation Effect on Charge Trap Energy Levels in Hydrogen-Bonded PP-g-MA/PVDF Composites
Methanol Sorption in Poly(ether imide): Molecular Insights from a Multiscale Study Combining Experiments, Theory, and Simulations
Asymmetric Effects Underlying Dynamic Heterogeneity in Miscible Blends of Poly(methyl methacrylate) with Poly(ethylene oxide)
Temperature-Driven Two-Stage Knot Dynamics
Effect of Charged Block Length Asymmetry on Complex Coacervate Core Hydrogels
Torsional Polymer Chains: Flexibility Models, Conformational Entropy, and Uniaxial–Biaxial Nematic Phase Transition
DOSY 1H NMR as an Accessible Technique for Characterizing Trends in Bottlebrush Polymer Molecular Weight
Evaluating the Relationships between Molecular Interactions and Polymer Chain Dynamics across Phase Boundaries in Solid Polymer Electrolytes
Hydrogen Bonding in Supramolecular AB/C Melts: From Negative χ to Coherent-States Theory
Topologically Directed Simulations Reveal the Impact of Geometric Constraints on Knotted Proteins
Iterative Integral Equation Analysis to Predict Solvation Thermodynamics in Coarse-Grained Polymer Melts Using MARTINI Models
Coarse-Graining of Slit-Confined Star Polymers in Solvents of Varying Quality
Parameterizing Conjugated Polymers as Ribbon-like Chains
Identifying Memory Effects in Short-Time Dynamics of Polymer Systems by Machine Learning
Apparent Interactions, Cross-Linking Induced Ordering, and Cross-Link Repulsion in Model Conetworks as Revealed by Scattering Data
Effects of Knotting on the Collapse of Active Ring Polymers
Structural Correlations Control Collective Contributions to the Conductivity of Polymerized Ionic Liquids
Polymer Conformations with Attractive Bridging Crowder Interactions: Role of Crowder Size
Behavior of Active Polymer Knots
Capturing Structure and Morphology in Responsive Microgels: From Intrinsic Free Energy to Collective Behavior
Coherent State Field Theory for Reversible Gelation of Star Polymers
Concentration-Driven Slowdown of Chain-Exchange Kinetics in Block Copolymer Micelle Solutions
Diffusion Properties of PAMAM Dendrimers in Methanol
Dissipative Particle Dynamics Simulation of Multiscale Phase-Separated Structures in Graft-Type Polymer Electrolyte Membrane by Optimization Compared to Scattering Analysis
CG-BigSMILES: Line Notation for Coarse-Grained Models of Polymers
Chain Conformation and Packing Structure of Interlocked Ring Polymers in Semidilute Solutions: The Role of Topological Catenation
Equilibrium Morphologies of a Macromolecule under Soft Confinement
Conformation of Ionomers in Uniaxial Elongation Deformation
Size, Conformation, and Local Domains of Single-Chain Nanoparticles with Intrachain Covalent, Dipolar, and Electrostatic Interactions: Toward Artificial Intrinsically Disordered Proteins
Brushes of “Aggrecan-Like” Double-Comb Polymers: Analytical and Numerical Self-Consistent Field Modeling
DNA Topoisomerase-Mediated Formation of DNA Olympic Gel: Kinetics of Catenation, Topological and Mechanical Properties
Gelation Time of Network-Forming Polymer Solutions with Ion-Binding Cross-Link Junctions
Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes
Interfacial Dynamics and Mechanical Properties of Substrate-Supported [c2]Daisy Chain Networks
Phantom Chain Simulations for the Fracture of Star Polymer Networks on the Effect of Arm Molecular Weight
The Importance of Branch Placement on the Dilute Solution Properties of Comb-like Macromolecules
Single-Molecule Force Spectroscopy Studies of Oxy Substituent Effects on the Reactivity of gem-Dihalocyclopropane Mechanophores
Can Dynamic Helical Polymers be Reduced to Linear Chains of Spins? Non-Local Effects from Polymer Self-Avoidance
Model Polymer Systems Replicate the Experimental Features of the Slow Arrhenius Process
Butterfly Patterns for Stretched Inhomogeneous Gel Networks Using Large-Scale Molecular Dynamics Simulations
3
Hydration-Mediated Energy Landscapes Govern Rotational Flexibility in Membrane-Bound Annexin V Assemblies
Determining the Effective DNA Charge Density from Nanopore Translocation Dynamics
Nanorod Pair Complexes Manipulated via Magnetic Casimir Forces
1
Experimental determination of partial charges with electron diffraction
1
Site-resolved energetic information from HX–MS experiments
39
FMOPhore for hotspot identification and efficient fragment-to-lead growth strategies
Atomistic characterization of the maturation mechanisms in the HIV-1 capsid domain
OMNI-P2x universal neural network potential for excited-state simulations
Learning data-efficient coarse-grained molecular dynamics from forces and noise
Optical imaging of the intrinsic adsorption kinetics in single zeolite nanoparticles
Single-engineered-residue solvation perturbations regulate global protein architecture and function
A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention
Generative modeling enables molecular structure retrieval from Coulomb explosion imaging
Efficient sampling of large-scale transition pathways and intermediate conformations in sub-mesoscopic protein complexes
Competing hydrogen-bond orders drive water’s anomalous surface tension
Extending the range of graph neural networks with global encodings
Theoretical prediction for monitoring Jahn-Teller vibrational evolution using real-space tip-enhanced Raman imaging
Chlorella-derived extracellular vesicle-based nanogels suppress cGAS-STING for treatment of radiation-induced lung injury
A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics
Self-assembly pathways towards floppy colloidal square lattices
Simple electronegativity-based model for predicting formation of stable compounds across the periodic table
Evidential deep learning for interatomic potentials
Bridging the gap between molecules and materials in quantum chemistry with localized active spaces
Anomalous rotational-symmetry breaking in proton arrangement of surface-confined cyclic hydrogen bonds revealed by atomic force spectroscopy
Real-space machine learning of correlation density functionals
Coherent X-rays reveal anomalous molecular diffusion and cage effects in crowded protein solutions
PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
Optimized protein-water interactions and torsional refinements yield balanced atomistic protein force fields
A foundation machine learning potential with polarizable long-range interactions for materials modelling
Peering inside the black box by learning the relevance of many-body functions in neural network potentials
Evaluating large language model agents for automation of atomic force microscopy
Determining accurate conformational ensembles of intrinsically disordered proteins at atomic resolution
Machine learning of charges and long-range interactions from energies and forces
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
On-chip Cherenkov radiation tuning in 3.2-14 THz
Direct observation of two-channel photodissociation of carbon monoxide from the hemoglobin subunits
Binding memory of liquid molecules
Attosecond X-ray spectroscopy reveals the competing stochastic and ballistic dynamics of a bifurcating Jahn–Teller dissociation
Zero shot molecular generation via similarity kernels
Single-cell transcriptomics reveals BMP4-BMPR2 signaling promotes radiation resistance in hematopoietic stem cells following injury
Giant activity-induced elasticity in entangled polymer solutions
Image super-resolution inspired electron density prediction
Structural reconfiguration of interacting multi-particle systems through parametric pumping
Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials
1
An experimental proxy of water displaceability for ligand discovery
2
Factorization of static perturbation theory for weakly coupled systems using imaginary time
Hyperfine structure and 𝐾 doubling in the RaOCH3 molecule
11
Extending nonlocal kinetic energy density functionals to isolated systems via a density-functional-dependent kernel
Mott transition from the nonanalyticity of the one-body reduced density-matrix functional
Resonant states and nuclear dynamics in solid-state systems: The case of silicon-hydrogen bond dissociation
Third-order strong-coupling impurity solver for real-frequency dynamical mean field theory: Accurate spectral functions for antiferromagnetic and photodoped states
Tackling the one-electron self-interaction error within the semilocal density functional framework
Many-body vertex effects: Time-dependent interaction kernel with correlated multiexcitons in the Bethe-Salpeter equation 
First-principles computations of the Stark shift of a defect-bound exciton: The case of the T center in silicon
Giant spontaneous polarization in zinc-blende III-V semiconductors
Self-consistent random phase approximation and optimized hybrid functionals for solids
Nonadiabaticity from first principles: Exact-factorization approach for solids
Low-density amorphous ice contains crystalline ice grains
1
Deciphering the nature of 𝑋⁡(2300) with the PACIAE model
43
Nonadiabatic Strong-Field Photoionization Revisited
On-the-Fly Nonadiabatic Molecular Dynamics Reveals Dissociation Mechanisms of Multiply Charged Molecules
Time-Dependent Neural Galerkin Method for Quantum Dynamics
Macro-Dipole-Constrained Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
Nonlocal Correlation Effects in dc and Optical Conductivity of the Hubbard Model
Elastic Turbulence in Highly Entangled Polymers and Wormlike Micelles
Nonlocal Orbital-Free Density Functional Theory Incorporating Nuclear Shell Effects
Transit-Time Oscillations in Nanoscale Vacuum Diode with a Pure Resistive Load
Field-Emission-Induced Terahertz Plasma Waves and Instabilities in Microdischarges
Universal Crossover in the Three-Channel Charge Kondo Model at High Transparency
Diffusive and Enzymatic Modulation of the Dynamic Size Distribution of DNA Droplets
Determining the Chemical Potential via Universal Density Functional Learning
Bottom-up Analysis of Rovibrational Helical Dichroism
Tower of Structured Excited States from Measurements
Superchanneling and Radiation of Ultrarelativistic Electron Beams in Disordered Porous Material
Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces
Wave-Function-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
Atomistic Structure of Transient Switching States in Ferroelectric AlScN
Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory
Time-Dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans’ Theorem
Variational Machine Learning Model for Electronic Structure Optimization via the Density Matrix
Control of Dipolar Dynamics by Geometrical Programming
Importance of Nonadiabatic Effects in Kohn Anomalies in 1D Metals
Hierarchical Knot Formation of Semiflexible Filaments Driven by Hydrodynamics
Chain-Length-Dependent Correlated Molecular Motion in Polymers
Machine-Learning Interatomic Potentials for Long-Range Systems
Memory Kernel Coupling Theory: Obtaining Time Correlation Function from Higher-Order Moments
Quantum Monte Carlo Pair Orbital Wave Functions for Periodic Systems
Single-Chain Nanoparticles Break the Strength-Toughness-Processability Trilemma in Polymer Glasses
Probing Topological Entanglement on Large Scales
Elastic Turbulence Hides in the Small Scales of Inertial Polymeric Turbulence
Lippmann-Schwinger Approach for Accurate Photoelectron Wave Functions and Angle-Resolved Photoemission Spectra from First Principles
Predicting and Understanding Diffusion Lengths and Lifetimes in Solids via a Many-Body Ab Initio Method: The Role of Coupled Dynamics
Aqueous Ion Mobility over a Broad Concentration Range
Extracting Nonlinear Dynamical Response Functions from Time Evolution
Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response
Anomalous Hard-Wall Repulsion between Polymers in Solvent Mixtures and Its Implication for Biomolecular Condensates
Universal Exchange-Correlation Surface Asymptotics: Metal Slabs Versus Semi-infinite Metal Surfaces
Contribution of Water Molecules to the Electronic Dipole Moment across the Gold-Water Interface
State-Specific Density Functionals for Excited States via a Density-Driven Correlation Model
Emergence of a Hump in the Cubic Dielectric Response of Glycerol
Advancing Natural Orbital Functional Calculations through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems
5
Physics-Based Factorized Machine Learning for Predicting Ionic Dielectric Tensors
Entropic Tug of War: Topological Constraints Spontaneously Rectify the Dynamics of a Polymer with Heterogeneous Fluctuations
Large Language Model-Type Architecture for High-Dimensional Molecular Potential Energy Surfaces
Relativistic Linear Response in Quantum-Electrodynamical Density Functional Theory
Efficiently Laser Driven Terahertz Surface Plasmon Polaritons on Long Metal Wire
30
Making invisible excited-state structures of pro-interleukin-18 visible by combining NMR and machine learning
Quinones operate as proton-collecting antennas in energy-transducing membranes
Transient ion-mediated interactions regulate subunit rotation in a eukaryotic ribosome
Energy landscape statistics and thermodynamics of a machine-learned model of water
Liquid anomalies and fragility of supercooled antimony
Electron localization in noncompact covalent bonds captured by the r2SCAN+V approach
Direct evidence of acid-driven protein desolvation
Mesophases as stepping stones to enhance crystallization kinetics in nanoparticle self-assembly
An accurate and efficient framework for modeling multimetal competitive adsorption on clay minerals
The moving Born–Oppenheimer approximation
Hierarchical friction memory leads to subdiffusive configurational dynamics of fast-folding proteins
Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians
Water-mediated hydrogen bonds and local side-chain interactions in the cooperative collapse and expansion of PNIPAM oligomers
Cytoplasmic crowding acts as a porous medium reducing macromolecule diffusion
Probing the dark energy in the functional protein universe
Phase-transition-like behaviors of sequence-selective dynamic bonds
Structured electrolytes facilitate Grotthuss-type transport for enhanced proton-coupled electron transfer reactions
Data-driven enhanced sampling of mechanistic pathways
Delay-facilitated self-assembly in compartmentalized systems
Cartesian equivariant representations for learning and understanding molecular orbitals
Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state
Electrostatics and viscosity are strongly linked in concentrated antibody solutions
Fast calculation of small-angle scattering profiles of dense protein solutions modeled at the all-atom level
Capturing the native structure of membrane proteins using vesicles
Computational investigation of water glasses using machine-learning potentials
Logarithmic kinetics and bundling in random packings of elongated 3D physical links
Casimir self-assembly: A platform for measuring nanoscale surface interactions in liquids
Amino acid transfer free energies reveal thermodynamic driving forces in biomolecular condensate formation
Global universal scaling and ultrasmall parameterization in machine-learning interatomic potentials with superlinearity
Reversible molecular simulation for training classical and machine-learning force fields
1
Microcanonical kinetics of water-mediated proton transfer in microhydrated 4-aminobenzoic acid
7
Accurate density functional theory for noncovalent interactions in charged systems
Transferable generative models bridge femtosecond to nanosecond time-step molecular dynamics
Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments
Specific ion effects on ion transport in charged polymer membranes
Mapping structures and dynamics with frequency-correlated diffusion exchange
Learning local and semi-local density functionals from exact exchange-correlation potentials and energies
Ab initio deep neural network simulations reveal that carbonic acid dissociation is dominated by minority cis-trans conformers
123
Quantum-Indeterminate Proton Positions in Ultrafast Excited-State Intramolecular Proton Transfer
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
Composite Structural Descriptors Reveal Microscopic Structural Heterogeneity in Liquid Water
Importance of Monomer-Flexibility Effects for Spectra of Molecular Clusters
Investigating Effect of Decoherence on Fano Interference through Raman Spectroscopy
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
Nuclear Quantum Effects on the Dynamics of Bulk Water and Supercooled Aqueous Solutions
Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory
Tuning Solvation Dynamics by Modulating the Shape of Water-Soluble Cationic Nanocages
Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory
Lost in Projection? Gaussian Filtering Recovers Hidden Conformational States
Microheterogeneity and Decoupled Dynamics in N-Methyl-2-pyrrolidone (NMP)–Water Solutions Probed with Ultrafast Infrared Spectroscopy and Molecular Dynamics Simulations
Quantifying the Acidification-Induced Shift of the Dimerization Equilibrium of PsbS
Sampling the Grand Canonical Ensemble with Multisite λ Dynamics
GAMA: A Robust and Automated Fragment-Based Quantum Chemistry Method for Biomolecular Systems
Evaluating MS-ANI vs SS-ANI for Surface Hopping Simulations: A Cyclohexadiene Photochemical Ring-Opening Case Study
Bond Dissociation Energy of NO with Subwavenumber Precision via State-to-State Resolved Threshold Fragment Yield Spectroscopy
Molecular Origin of Correlated Bath Effects in Photoinduced Charge Transfer Dynamics in Polar Solvents
Decoupling of Structural and Dynamical Heterogeneity in Hydrogen-Bonded N-Methylformamide–Water Mixtures: A Kerr Effect Study
Is the Matrix Completion of Reduced Density Matrices Unique?
A Hybrid Green–Kubo (hGK) Framework for Calculating Viscosity from Short MD Simulations
Accurate Measurements of Solvent Exchange in Asparagine and Glutamine Side-Chain NH2 Groups of Proteins by z-Exchange NMR Spectroscopy
Development of a Fluctuation-Assisted Molecular Dynamics Method for the Efficient Exploration of Chemical Reactions
Density Functional Theory with Complex Absorbing Potentials: A Fast and Accurate Way of Modeling Metastable Anions
Predictive Quantum Vibrational Spectra through Active Learning 4G-NNPs
Reassessing DFT Rankings for Ambimodal Cycloadditions: The Impact of Accurate CCSD(T) Benchmarks and New Doubly-Hybrid Functionals
Fine-Tuning Unifies Foundational Machine-Learned Interatomic Potential Architectures at ab initio Accuracy
Active Learning of Anharmonic Phonon Transport Across Carbon Allotropes
Equation-of-Motion Block-Correlated Coupled Cluster Theory with up to Four-Block Correlation for Excited Electronic States of Strongly Correlated Systems
Periodic Hirshfeld Atom Refinement
Multiscale Mechanisms of Adsorbed Water in Desensitizing Energetic Material NTO: A Combined Computational and Experimental Unraveling
UTDA-xDH: Accurate Doublet–Doublet Excitation Energies via XYG3-Type Doubly Hybrid Density Functionals within the Unrestricted Tamm–Dancoff Approximation
Clay Edges Are Dynamic Proton-Conducting Networks Modulated by Structure and pH
Counterexamples to the Convexity of the Energy for Coulomb Particles
Construction of Complete Phase Diagrams for Protein Liquid–Liquid Phase Separation by In Situ Raman Microspectroscopy
Accurate Equilibrium Structures of Organic Radicals Made Accessible with Local-Correlation-Enhanced Pisa Composite Schemes
Slow 5F-Trp Dynamics in a Kinetically Trapped Thermodynamically Unstable Protein Probed by Quantitative 19F CEST and Real Time Unfolding NMR Measurements
Disruption of Hydrogen Bond Networks by Organic Salts
Proton Quantum Effects on Electronic Excitation in Hydrogen-Bonded Organic Solid: A First-Principles Green’s Function Theory Study
Stochasticity of Solvent Dynamics: Why Dipoles Emerge Where No Dipoles Are Expected?
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation
Predicting Complete Basis Set Limit Quasiparticle Energies from Triple-ζ Calculations
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites
Mapping Nonlinear Solvation at the Air–Organic–Solution Interface Using an Azide Probe
Third-Order Perturbation Theory Made Regular: A Noniterative Correction to the Size-Consistent Second-Order Brillouin–Wigner Perturbation Theory
Pressure-Induced Self-Assembly in 3-Phenylpropanal: Distinct Clustering via π-Stacking and Distorted Hydrogen Bonds
Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections?
Beyond Electrostatic Screening: Effect of Ion Pairing on Acid–Base Equilibria in Complex Electrolyte Solutions
Temperature-Dependent Surface Structural Change in Self-Assembled Monolayers Studied with Vibrational Sum-Frequency Generation and QM/MD Simulation
Efficient Prediction of Singlet–Triplet Gaps in Delayed Fluorescence Emitters Using Kohn–Sham Orbital Energies
Learning Molecular Conformational Energies Using Semilocal Density Fingerprints
A Meta-Generalized Gradient Approximation for the Cavity-Dependent Exchange-Correlation Interaction in Strongly Coupled Light–Matter Systems
Counterpoise Correction and Charge Embedding as Antidotes for Delocalization Error in Density Functional Many-Body Expansion
Ultrafast Near-Edge X-ray Absorption Fine Structure Calculations with the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) for Large Systems
Nonadiabatic Dynamics of the Molecular Tully Models with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
An Extended Mixed Quantum/Classical Approach for Quantitative Calculation of Complex Refractive Index
Hydrophobic Shielding Preserves Transmembrane Secondary Structure in the Gas Phase
Tuning Emission Energy by Atomic Substitution in Cr3+-Doped K2ABF6 (A = Li, Na; B = Al, Ga, In) Fluorides
From Energies to Geometries: Development and Validation of a Robust yet Accurate Tool for Explicitly Correlated Structural Optimizations at an Affordable Cost
Predicting the Dynamic Viscosity of High-Concentration Antibody Solutions with a Chemically Specific Coarse-Grained Model
Light-Driven Trap Engineering in Direct Z-Scheme Channels for Ultrafast N2 Fixation
Attenuating Multispin Contributions during Selective Proton–Proton Distance Measurements in Magic Angle Spinning NMR
Partial Switching in Anil Crystals: Impact on the Second-Order Nonlinear Optical Properties
“Gold-Standard” Δ-Machine Learned Transferable Potential for Linear Alkanes
Accurate Crystal Field Hamiltonians of Single-Ion Magnets at Mean-Field Cost
Absorption Spectra with Kernel Polynomial Neural Quantum States
Beyond TD-DFT: Assessing the Bethe–Salpeter Equation within the GW Approximation for Absorption Properties
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials
Interplay between Intrinsic Propensities of Amino Acids, Backbone Hydrogen Bonding, and Solvent Effects Governs the Secondary Structures of Peptides
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors
Tuning Water Density Fluctuations with Surface-Charged Colloidal Nanoparticles Probed by Luminescence
The Regulatory Mechanism of Water Permeation by the Selectivity Filter Arginine in Aquaporin Revealed by Solid-State NMR and Computational Analyses
A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo
Regularized Perturbation Theory for Ab Initio Solids
Fully Analytic Nuclear Gradients for the Bethe–Salpeter Equation
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
Why Nondynamic Correlation Matters for ππ Stacking? Lessons from the Benzene Dimer
Breaking the 1 cm–1 Discrepancy with Experiment Limit in First-Principles Calculations of Water Dimer Vibration–Rotation–Tunneling Spectra
Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory
–NH2 Driven Dynamic Reconstruction of Hydrogen-Bond Networks in 3-Aminopropanol–Water System Revealed by Two-Dimensional Correlation Raman Spectroscopy
Modeling the Electronic Coupling in Squaraine Thin Films: The Unusual Case of Three Davydov Components
Multiconfiguration Pair-Density Functional Theory with Quantum Embedding Predicts Correct CO Adsorption Sites on Copper Facets
Anharmonicity in Molecular Crystals: Generalized Perturbation Theory Meets Periodic Computations
Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors
Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory
Nonlinear Scaling of Water–Ion Interactions and Dynamics in Alkaline Solutions
THz Pump Pulse-Driven Temporal Response of Liquid Water Probed by Machine-Learning-Accelerated Non-Equilibrium Molecular Dynamics
Learning Long-Range Interactions in Equivariant Machine Learning Interatomic Potentials via Electronic Degrees of Freedom
When Light Tastes Sweet: Exclusive Sway of Glucose-Mediated Modulation of Excited-State Proton Transfer in Reverse Micelles
Acid–Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger’s Cat in Glutamine-Derived Crystals
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters
The Role of Confined Water in the Emergence of Electrostatic Strong Coupling As Revealed by Nanoseparated Charged Lipid Layers
Robust Ferroelectricity in Silicon Dioxide upon Intercalation of Ammonia
Critical Size Transitions in Silicon Nanowires: Amorphization, Phonon Hydrodynamics, and Thermal Conductivity
Near-DFT: Accurate Prediction of Isotropic Hyperfine Couplings in Nitrogen Radicals
Benchmarking HF Exchange in Simulated Spectra with TD-DFT of Ligand-Protected Noble Metal Clusters
Hyper-Raman Spectra in Solution Based on the Reference Interaction Site Model Self-Consistent Field Method Coupled with the Constrained Spatial Electron Density Distribution and Vibrational Quasi-Degenerate Perturbation Theory
Simplified, Physically Motivated, and Broadly Applicable Range-Separation Tuning
Fast and Accurate Charge Transfer Excitations via Nested Aufbau Suppressed Coupled Cluster
Insights on Surface and Subsurface Differences in C 1s Core-Level Shifts of Metal Carbides
Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics
Computing Hydrogen Tunneling Splittings with Nuclear−Electronic Orbital Multireference Configuration Interaction
Deciphering the Role of Hydrogen Bonding and Water Dynamics in Hole Transfer on Anatase TiO2(101): An ab Initio Quantum Dynamics Study
NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling
Excitonic Properties of Monolayer Black Phosphorus: Critical Role of Electronic Exchange
Watching Vibrations Steer Electrons: Ultrafast Vibration-Induced Absorption Switching through Real-Time Orbital Modulation in a Confined Quantum System
External Reorganization Energy upon Charge Transfer Reactions in Mildly Polar Media: The Case of Naphthalene in Tetrahydrofuran
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction
Allegro-FM: Toward an Equivariant Foundation Model for Exascale Molecular Dynamics Simulations
In Silico Design of Methyl-Driven Overhauser Dynamic Nuclear Polarization Agents
Revealing the Electronic Structure of Water Imprinted in the Chiral Molecular Environment
Machine Learning-Enhanced Structure-Based Gaussian Expansion for Efficient Wavepacket Calculations
Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Structural Fluctuations at Nanoscale and Cooperative Molecular Dynamics in Bulk Water
The Q-AMOEBA (CF) Polarizable Potential
State Function-Based Correction: A Simple and Efficient Free-Energy Correction Algorithm for Large-Scale Relative Binding Free-Energy Calculations
Structure and Dynamics of COsub2/sub at the Air–Water Interface from Classical and Neural Network Potentials
Photoelectron Spectroscopy and Ion Chemistry of Benzoxazolide
Generalized Valence Bond-Based Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems
Large-Scale Non-Adiabatic Dynamics Simulation Based on Machine Learning Hamiltonian and Force Field: The Case of Charge Transport in Monolayer MoS2
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
Equation-of-Motion Block-Correlated Coupled Cluster Method with up to Three-Block Correlation for Excited Electronic States of Strongly Correlated Systems
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
3
Physics-Embedded Graph Neural Operator for Interaction-Controlled Colloidal Aggregation
Multi-scale mechanisms of Zn2+ coordination by humic substances from different bio-stabilized sludge: insights from structure-based modeling and molecular dynamics simulations
Alkaline Hydrolysis of Solid 1,3,5-trichloro-2,4-dinitrobenzene: Kinetics, Mechanism, and Overlooked Deprotonation Effects

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