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Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
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Temperature-Dependent Hydrogen-Bond Geometry in Liquid Water
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Electrons and Hydrogen-Bond Connectivity in Liquid Water
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A Molecular Jump Mechanism of Water Reorientation
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A Versatile Multiple Time Step Scheme for Efficient ab Initio Molecular Dynamics Simulations
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Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00567openalex-snapshot
Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00807openalex-snapshot
Quadrupolar 14N NMR Relaxation from Force-Field and Ab Initio Molecular Dynamics in Different Solvents
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01115openalex-snapshot
Polarization Corrections and the Hydration Free Energy of Water
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00253openalex-snapshot
Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections
inferred← citeshttps://doi.org/10.1021/acs.joc.5b02794openalex-snapshot
Influence of Solvation and Dynamics on the Mechanism and Kinetics of Nucleophilic Aromatic Substitution Reactions in Liquid Ammonia
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c00601openalex-snapshot
Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c04163openalex-snapshot
Understanding the Underlying Field Evaporation Mechanism of Pure Water Tips in High Electrical Fields
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03053openalex-snapshot
Unraveling the Stability and Magnetic Properties of Bis-Hydrated Mn(II) Complexes via Tailored Ligand Design
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04621openalex-snapshot
Computational Investigation of Chiral DOTA-Derivatives: Insights into Structure, Stability, and Relaxivity
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c07106openalex-snapshot
Accurate Prediction of pKb in Amines: Validation of the CAM-B3LYP/6-311+G(d,p)/SMD Model
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b09878openalex-snapshot
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c03132openalex-snapshot
Vibrational and Structural Properties of Aqueous H2SO4 and Na2SO4 Systems from Ambient to Supercritical Conditions: A Comparative Study between GGA(-D3) and r2SCAN Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12402openalex-snapshot
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b12467openalex-snapshot
Development of Embedded and Performance of Density Functional Methods for Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c01769openalex-snapshot
Hydration Properties of HnPO4n−3 (n = 0−3) From Ab Initio Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c05866openalex-snapshot
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c00083openalex-snapshot
First-Principles Simulations of CuCl in High-Temperature Water Vapor
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c04960openalex-snapshot
Dynamics of Ionic Liquid through Intrinsic Vibrational Probes Using the Dispersion-Corrected DFT Functionals
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c02868openalex-snapshot
Structural and Dynamical Properties of H2O and D2O under Confinement
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c02043openalex-snapshot
Modeling Vibrational Sum Frequency Generation Spectra of Interfacial Water on a Gold Surface: The Role of the Fermi Resonance
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b02579openalex-snapshot
Ab Initio Liquid Water Dynamics in Aqueous TMAO Solution
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b03109openalex-snapshot
Ultrafast Vibrational Echo Spectroscopy of Liquid Water from First-Principles Simulations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b03836openalex-snapshot
First-Principles Simulation Study of Vibrational Spectral Diffusion and Hydrogen Bond Fluctuations in Aqueous Solution of N-Methylacetamide
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b09684openalex-snapshot
Mechanism of Efficient Proton Conduction in Diphosphoric Acid Elucidated via First-Principles Simulation and NMR
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b12742openalex-snapshot
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b02592openalex-snapshot
Dynamics of Hydration Water around Native and Misfolded α-Lactalbumin
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c02837openalex-snapshot
Benchmarking on-the-Fly Machine Learning Force Fields for Ion Hydration: Structure, Coordination, and Exchange Dynamics across Monovalent and Divalent Cations
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b04159openalex-snapshot
A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10552openalex-snapshot
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10987openalex-snapshot
Interfacial Water at Graphene Oxide Surface: Ordered or Disordered?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b00069openalex-snapshot
Vibration Spectral Dynamics of Weakly Coordinating Water Molecules near an Anion: FPMD Simulations of an Aqueous Solution of Tetrafluoroborate
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b00271openalex-snapshot
Heterogeneous Occupancy and Vibrational Dynamics of Spatially Patterned Water Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b04618openalex-snapshot
Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00659openalex-snapshot
Surface Hydration and Hydroxyl Configurations of Gibbsite and Boehmite Nanoplates
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c02932openalex-snapshot
Effect of Lanthanum Ions on the Brønsted Acidity of Faujasite and Implications for Hydrothermal Stability
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c02299openalex-snapshot
Toward Advanced QM/MM MD Simulations of Solid–Liquid Interfaces–Adsorption and Proton Transfer of Multilayer Water on R-TiO2(001)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b05925openalex-snapshot
Electrical Control of Spin States of Ferrocene on Cu(111)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b05362openalex-snapshot
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b08522openalex-snapshot
Insights on the Alumina–Water Interface Structure by Direct Comparison of Density Functional Simulations with X-ray Reflectivity
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02144openalex-snapshot
Separation of Radiolytic Species at the Boehmite–Water Interface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07695openalex-snapshot
Impact of Functional Group Methylation on the Disaggregation Trend of Asphaltene: A Combined Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c01566openalex-snapshot
Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c00856openalex-snapshot
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c02457openalex-snapshot
Design of Ultraviolet Multiple-Resonance TADF Materials Enabled by Phosphine Oxide/Sulfide-Based Polycyclics with Accelerated Reverse Intersystem Crossing
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c02786openalex-snapshot
Enthalpy–Entropy Synergy Governs Cation-Mediated Interfacial Water Activation on Cu(111)
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02400openalex-snapshot
The Quest for Accurate Liquid Water Properties from First Principles
inferred← citeshttps://doi.org/10.1021/acs.jpclett.9b00016openalex-snapshot
Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al2O3(001)–H2O Interface
inferred← citeshttps://doi.org/10.1021/acs.langmuir.6b00923openalex-snapshot
Adsorption-Induced Surface Stresses of the Water/Quartz Interface: Ab Initio Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acs.langmuir.6b01719openalex-snapshot
Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface
inferred← citeshttps://doi.org/10.1021/acsami.3c02327openalex-snapshot
Model for Humidity-Mediated Diffusion on Aluminum Surfaces and Its Role in Accelerating Atmospheric Aluminum Corrosion
inferred← citeshttps://doi.org/10.1021/acsami.5c07971openalex-snapshot
Engineering of MoSe2 and WSe2 Monolayers and Heterostructures by DFT-Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.1c00399openalex-snapshot
First-Principles Surface Characterization and Water Adsorption of Fe 3 P Schreibersite
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.3c00127openalex-snapshot
Solvation Structure and UV–Visible Absorption Spectra of the Nitrate Anion at the Air–Ice Interface by First-Principles Molecular Simulations
inferred← citeshttps://doi.org/10.1021/acselectrochem.6c00179openalex-snapshot
A Confinement Continuum for Aqueous Zinc Batteries: A Unified Design Logic for Water-in-Salt, Polymer-in-Salt, and Hybrid Electrolytes
inferred← citeshttps://doi.org/10.1021/acsomega.6c08835openalex-snapshot
Comparative Assessment of Exchange-Correlation Functionals for the Structural, Thermodynamic, and Transport Properties of Liquid Lithium
inferred← citeshttps://doi.org/10.1021/acsomega.7b01996openalex-snapshot
Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/acsomega.7b02036openalex-snapshot
Water under Supercritical Conditions: Hydrogen Bonds, Polarity, and Vibrational Frequency Fluctuations from Ab Initio Simulations with a Dispersion Corrected Density Functional
inferred← citeshttps://doi.org/10.1021/acsphyschemau.6c00040openalex-snapshot
Conformation-Driven Duality in the MBH Proton-Transfer Mechanism: A Dynamic View of Solvent and Entropic Effects
inferred← citeshttps://doi.org/10.1021/bk-2021-1388.ch011openalex-snapshot
Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase
inferred← citeshttps://doi.org/10.1021/ct300784xopenalex-snapshot
Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/ct400419sopenalex-snapshot
Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/ct400698yopenalex-snapshot
Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
inferred← citeshttps://doi.org/10.1021/ct500238kopenalex-snapshot
Glucose-Promoted Localization Dynamics of Excess Electrons in Aqueous Glucose Solution Revealed by Ab Initio Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/ja400754popenalex-snapshot
Water Cluster Confinement and Methane Adsorption in the Hydrophobic Cavities of a Fluorinated Metal–Organic Framework
inferred← citeshttps://doi.org/10.1021/ja411161aopenalex-snapshot
Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water
inferred← citeshttps://doi.org/10.1021/jacs.4c04588openalex-snapshot
Superdiffusive Rotation of Interfacial Water on Noble Metal Surface
inferred← citeshttps://doi.org/10.1021/jacs.6c15621openalex-snapshot
Tuning Pore Confinement and Chemistry of Fluorine-Free Membranes
inferred← citeshttps://doi.org/10.1021/jp408603nopenalex-snapshot
Temperature Dependence of Hydrophobic Hydration Dynamics: From Retardation to Acceleration
inferred← citeshttps://doi.org/10.1021/jp4096248openalex-snapshot
Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car–Parrinello Molecular Dynamics Free Energy Simulations
inferred← citeshttps://doi.org/10.1021/jp409723xopenalex-snapshot
Peculiar Structure of Water in Slightly Superhydrated Vermiculite Clay Studied by Car–Parrinello Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp506120topenalex-snapshot
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/jp507196qopenalex-snapshot
Hydrogen Bonding and Related Properties in Liquid Water: A Car–Parrinello Molecular Dynamics Simulation Study
inferred← citeshttps://doi.org/10.1021/jp510013qopenalex-snapshot
1H Nuclear Spin Relaxation of Liquid Water from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp510714eopenalex-snapshot
Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations
inferred← citeshttps://doi.org/10.1021/jz3017733openalex-snapshot
Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
inferred← citeshttps://doi.org/10.1021/jz401321xopenalex-snapshot
Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments
inferred← citeshttps://doi.org/10.1021/jz401931fopenalex-snapshot
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
inferred← citeshttps://doi.org/10.1038/s41467-024-46131-zopenalex-snapshot
Electrofreezing of liquid water at ambient conditions
inferred← citeshttps://doi.org/10.1038/s41467-025-60298-zopenalex-snapshot
Entropy-driven difference in interfacial water reactivity between slab and nanodroplet
inferred← citeshttps://doi.org/10.1038/s41524-018-0074-yopenalex-snapshot
Statistical variances of diffusional properties from ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1038/s41524-025-01779-zopenalex-snapshot
Fast and Fourier features for transfer learning of interatomic potentials
inferred← citeshttps://doi.org/10.1038/s41598-025-34233-7openalex-snapshot
Multi-scale simulations of complexation behavior of lanthanides and actinides with soft-hard donor-based ligands
inferred← citeshttps://doi.org/10.1038/srep02991openalex-snapshot
Water dynamics: Relation between hydrogen bond bifurcations, molecular jumps, local density & hydrophobicity
inferred← citeshttps://doi.org/10.1039/c3cp50652eopenalex-snapshot
Linking electronic and molecular structure: insight into aqueous chloride solvation
inferred← citeshttps://doi.org/10.1039/c3cp51039eopenalex-snapshot
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
inferred← citeshttps://doi.org/10.1039/c3cp54944eopenalex-snapshot
On the coupling of solvent characteristics to the electronic structure of solute molecules
inferred← citeshttps://doi.org/10.1039/c4cp00486hopenalex-snapshot
Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy
inferred← citeshttps://doi.org/10.1039/c4cp00635fopenalex-snapshot
Dissolution of NaCl nanocrystals: an ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1039/c4cp02575jopenalex-snapshot
Squeezing water clusters between graphene sheets: energetics, structure, and intermolecular interactions
inferred← citeshttps://doi.org/10.1039/c4cp04638bopenalex-snapshot
Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates
inferred← citeshttps://doi.org/10.1039/c4cp05506copenalex-snapshot
Hydrogen bonding and molecular orientation at the liquid–vapour interface of water
inferred← citeshttps://doi.org/10.1039/c4ra05274aopenalex-snapshot
Theoretical and experimental studies of the corrosion inhibition effect of nitrotetrazolium blue chloride on copper in 0.1 M H 2 SO 4
inferred← citeshttps://doi.org/10.1039/c5cp03486hopenalex-snapshot
On the slowdown mechanism of water dynamics around small amphiphiles
inferred← citeshttps://doi.org/10.1039/c5cp07352aopenalex-snapshot
Anisotropic structure and dynamics of the solvation shell of a benzene solute in liquid water from ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c5sm00930hopenalex-snapshot
Hydrophobicity: effect of density and order on water's rotational slowing down
inferred← citeshttps://doi.org/10.1039/c6cp00597gopenalex-snapshot
Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces
inferred← citeshttps://doi.org/10.1039/c6cp03926jopenalex-snapshot
Ab initio molecular dynamics study of an aqueous NaCl solution under an electric field
inferred← citeshttps://doi.org/10.1039/c6cp04725dopenalex-snapshot
Ab initio molecular dynamics study of Se( iv ) species in aqueous environment
inferred← citeshttps://doi.org/10.1039/c6cp05711jopenalex-snapshot
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
inferred← citeshttps://doi.org/10.1039/c6nr02791aopenalex-snapshot
Reactive wetting properties of TiO 2 nanoparticles predicted by ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c6ra18898bopenalex-snapshot
Demulsification of heavy oil-in-water emulsions by reduced graphene oxide nanosheets
inferred← citeshttps://doi.org/10.1039/c6sc04711dopenalex-snapshot
Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
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