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Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Glory‐Scattering Measurement of Water–Noble‐Gas Interactions: The Birth of the Hydrogen Bond
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Neon interatomic potentials from scattering data and crystalline properties
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A simplified representation of intermolecular potential energy
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The Simons-Parr-Finlan modified Dunham expansion: a generalized potential model for the analysis of differential elastic molecular beam scattering cross sections
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A simple but reliable method for the prediction of intermolecular potentials
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Characterization of NeNe long range interaction by absolute total cross section measurement
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An accurate Ne—Ar interatomic potential
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Regularities in van der Waals forces: correlation between the potential parameters and polarizability
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Generalization to ion—neutral systems of the polarizability correlations for interaction potential parameters
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The ground and lowest excited states of XeCl by atomic beam scattering
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Potential-energy functions of diatomic molecules of the noble gases I. Like nuclear species
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Potential-energy functions of diatomic molecules of the noble gases
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Potentials of physical adsorption
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Intermolecular forces in simple systems
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The interatomic potential of neon from scattering, gaseous and solid state data
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On the Ne—Ne potential-energy curve and related properties
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On the NeNe potential-energy curve and related properties
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Modelling of repulsive potentials from charge density distributions: A new site-site model applied to inert gas atoms with the diatomic molecules H2, N2, O2
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The Ne-Ne interatomic potential revisited
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Range and strength of interatomic forces: dispersion and induction contributions to the bonds of dications and of ionic molecules
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Experimental total collision cross sections in the glory region for noble gas systems
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On the possibility of using model potentials for collision integral calculations of interest for planetary atmospheres
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Atom–bond pairwise additive representation for intermolecular potential energy surfaces
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Interaction components in the hydrogen halide dications
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A reappraisal of what we have learnt during three decades of computer simulations on water
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Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules
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Molecular Beam Scattering Experiments on Benzene−Rare Gas Systems: Probing the Potential Energy Surfaces for the C6H6−He, −Ne, and −Ar Dimers
inferredcites →https://doi.org/10.1021/jp0450078openalex-snapshot
A Molecular Dynamics Investigation of Rare-Gas Solvated Cation−Benzene Clusters Using a New Model Potential
inferredcites →https://doi.org/10.1021/jp066928gopenalex-snapshot
From Ar Clustering Dynamics to Ar Solvation for Na+−Benzene
inferredcites →https://doi.org/10.1039/b803961eopenalex-snapshot
A bond–bond description of the intermolecular interaction energy: the case of weakly bound N2–H2 and N2–N2 complexes
inferredcites →https://doi.org/10.1063/1.1543944openalex-snapshot
The van der Waals potentials between all the rare gas atoms from He to Rn
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Intermolecular Potentials from Crossed Beam Differential Elastic Scattering Measurements. III. He+He and Ne+Ne
inferredcites →https://doi.org/10.1063/1.1678154openalex-snapshot
Absolute Total Scattering Cross Sections for 7Li on He, Ne, Kr, and Xe
inferredcites →https://doi.org/10.1063/1.1678530openalex-snapshot
Physical Interpretation of Glory Undulations in Scattering Cross Sections
inferredcites →https://doi.org/10.1063/1.1678691openalex-snapshot
Absorption Spectra of Ne2 and HeNe Molecules in the Vacuum-uv Region
inferredcites →https://doi.org/10.1063/1.1680383openalex-snapshot
Interpretation of glory undulations in scattering cross sections: Amplitudes
inferredcites →https://doi.org/10.1063/1.1680464openalex-snapshot
New alternative to the Dunham potential for diatomic molecules
inferredcites →https://doi.org/10.1063/1.1680735openalex-snapshot
Vacuum ultraviolet absorption spectra of the van der Waals molecules Kr2 and ArKr
inferredcites →https://doi.org/10.1063/1.1681817openalex-snapshot
Vacuum ultraviolet absorption spectrum of the van der Waals molecule Xe2. I. Ground state vibrational structure, potential well depth, and shape
inferredcites →https://doi.org/10.1063/1.1682201openalex-snapshot
Improved potentials for Ne + Ar, Ne + Kr, and Ne + Xe
inferredcites →https://doi.org/10.1063/1.1735560openalex-snapshot
Spectroscopy of K+⋅Rg and transport coefficients of K+ in Rg (Rg=He–Rn)
inferredcites →https://doi.org/10.1063/1.1840795openalex-snapshot
Potential-Well Characteristics from the Energy Dependence of the Glory Extrema in Total Elastic Scattering Cross Sections
inferredcites →https://doi.org/10.1063/1.1988307openalex-snapshot
Molecular-beam study of the water-helium system: Features of the isotropic component of the intermolecular interaction and a critical test for the available potential-energy surfaces
inferredcites →https://doi.org/10.1063/1.433319openalex-snapshot
The spectrum and ground state potential curve of Ar2
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The SPF–Dunham expansion for the potential well: A regression model for systematic analysis of differential elastic beam scattering cross sections
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An accurate intermolecular potential for argon
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Intermolecular forces via hybrid Hartree–Fock–SCF plus damped dispersion (HFD) energy calculations. An improved spherical model
inferredcites →https://doi.org/10.1063/1.447150openalex-snapshot
An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
inferredcites →https://doi.org/10.1063/1.449203openalex-snapshot
Bounds to two- and three-body long-range interaction coefficients for S-state atoms
inferredcites →https://doi.org/10.1063/1.449971openalex-snapshot
Observation of high frequency quantum oscillations in elastic differential cross sections: A critical test of the Ne–Ar interaction potential
inferredcites →https://doi.org/10.1063/1.449972openalex-snapshot
The neon–argon interatomic potential
inferredcites →https://doi.org/10.1063/1.450716openalex-snapshot
Vacuum ultraviolet laser spectroscopy. IV. Spectra of Kr2 and constants of the ground and excited states
inferredcites →https://doi.org/10.1063/1.451389openalex-snapshot
High-resolution total differential cross sections for scattering of helium by O2, N2, and NO
inferredcites →https://doi.org/10.1063/1.452620openalex-snapshot
Interionic potentials in alkali halides
inferredcites →https://doi.org/10.1063/1.454165openalex-snapshot
Interatomic potentials for HeAr, HeKr, and HeXe from multiproperty fits
inferredcites →https://doi.org/10.1063/1.454467openalex-snapshot
Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems
inferredcites →https://doi.org/10.1063/1.454794openalex-snapshot
Vacuum ultraviolet laser spectroscopy. V. Rovibronic spectra of Ar2 and constants of the ground and excited states
inferredcites →https://doi.org/10.1063/1.457364openalex-snapshot
Two- and three-body forces in the interaction of He atoms with Xe overlayers adsorbed on (0001) graphite
inferredcites →https://doi.org/10.1063/1.457402openalex-snapshot
Simple accurate potentials for Ne–Kr and Ne–Xe
inferredcites →https://doi.org/10.1063/1.461035openalex-snapshot
Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations
inferredcites →https://doi.org/10.1063/1.463012openalex-snapshot
Ab initio dispersion coefficients for interactions involving rare-gas atoms
inferredcites →https://doi.org/10.1063/1.465356openalex-snapshot
Pure rotational spectra of the mixed rare gas van der Waals complexes Ne–Xe, Ar–Xe, and Kr–Xe
inferredcites →https://doi.org/10.1063/1.466051openalex-snapshot
A highly accurate interatomic potential for argon
inferredcites →https://doi.org/10.1063/1.478923openalex-snapshot
Zero electron kinetic energy spectroscopy of the ArCl− anion
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The pair potential energy function for krypton
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Direct determination of intermolecular potentials from gaseous transport coefficients alone
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A fast and accurate semiclassical calculation of the total elastic cross section in the glory energy range
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Accurate Ne-heavier rare gas interatomic potentials
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Pseudo-spectral dipole oscillator strengths and dipole-dipole and triple-dipole dispersion energy coefficients for HF, HCl, HBr, He, Ne, Ar, Kr and Xe
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The Kr-Kr potential energy curve and related physical properties; the XC and HFD-B potential models
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Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects
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On the determination of molecular fields. —II. From the equation of state of a gas
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Inversion of molecular scattering data
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Two-Body, Spherical, Atom-Atom, and Atom-Molecule Interaction Energies
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Exploring the energy landscape of graphynes for noble gas adsorption using swarm intelligence
inferred← citeshttps://doi.org/10.1016/j.apm.2019.10.034openalex-snapshot
Combination of the variational iteration method and numerical algorithms for nonlinear problems
inferred← citeshttps://doi.org/10.1016/j.apsusc.2026.166469openalex-snapshot
Enhanced quantum transport in bilayer two-dimensional materials
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.03.030openalex-snapshot
On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.07.030openalex-snapshot
Propensities in the solvation of M+–Benzene systems (M=Na, K, Rb) investigated by cluster dynamics
inferred← citeshttps://doi.org/10.1016/j.chemphys.2011.08.009openalex-snapshot
Benzene water interaction: From gaseous dimers to solvated aggregates
inferred← citeshttps://doi.org/10.1016/j.chemphys.2016.09.002openalex-snapshot
Selectivity in the inelastic rotational scattering of hydrogen molecules from graphite
inferred← citeshttps://doi.org/10.1016/j.chemphys.2018.02.024openalex-snapshot
Selectivity in the inelastic rotational scattering of D 2 and HD molecules from graphite: Similarities and differences respect to the H 2 case
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112838openalex-snapshot
Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges
inferred← citeshttps://doi.org/10.1016/j.chemphys.2025.112968openalex-snapshot
Dimers involving methane: Strength, range, and nature of the intermolecular interaction and their thermodynamic stability in gas-phase
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.06.043openalex-snapshot
New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol
inferred← citeshttps://doi.org/10.1016/j.comptc.2023.114397openalex-snapshot
Electronic, spectroscopic, dynamic and thermodynamic properties of systems formed by noble gases and oxygen
inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114797openalex-snapshot
Weakly bound mercury-noble gas adducts: Strength, range and nature of the interaction, spectroscopic and thermodynamical properties
inferred← citeshttps://doi.org/10.1016/j.comptc.2025.115238openalex-snapshot
The interatomic bond between Cd and noble gas atoms: The nature of the intermolecular forces, the stability of the adducts, their spectroscopic and thermodynamical properties
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.07.020openalex-snapshot
A molecular beam scattering investigation of methanol–noble gas complexes: Characterization of the isotropic potential and insights into the nature of the interaction
inferred← citeshttps://doi.org/10.1016/j.cplett.2012.07.051openalex-snapshot
Collisional autoionization dynamics of Ne∗(3P2,0)–H2O
inferred← citeshttps://doi.org/10.1016/j.cplett.2013.08.026openalex-snapshot
Potential energy function for HeS+ and transport properties of S+ in He
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.09.017openalex-snapshot
Intermolecular potential energy surfaces for the interaction between H2X (X O, S) and a metastable Ne*(3P2,0) atom
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.12.021openalex-snapshot
Quasi-resonant vibrational energy transfer in N2+ N2 collisions: Effect of the long-range interaction
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.02.066openalex-snapshot
Iterative combining rules for the van der Waals potentials of mixed rare gas systems
inferred← citeshttps://doi.org/10.1016/j.cplett.2020.138229openalex-snapshot
O 2 adsorption on defective Penta-Graphene lattices: A DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138386openalex-snapshot
Investigation of strength and nature of the weak intermolecular bond in NH2 radical-noble gas atom adducts and evaluation of their basic spectroscopic features
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138404openalex-snapshot
A quantum–classical study of the effect of the long range tail of the potential on reactive and inelastic OH + H2 dynamics
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138444openalex-snapshot
The role of long-range interactions on the selectivity of gaseous molecule-surface scattering
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138465openalex-snapshot
Predicting the energetic stabilization of Janus-MoSSe/AlN heterostructures: A DFT study
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138521openalex-snapshot
Molecular beam scattering experiments probing the interaction of Cl2 with simple molecules (D2, O2, D2O, ND3)
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138565openalex-snapshot
Rare gas-naphthalene interaction: Intermolecular potentials and clusters’ structures
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138845openalex-snapshot
Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H 2 ⋯ F 2 gaseous mixture
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.138850openalex-snapshot
Deactivation dynamics of carbon dioxide in gas phase at thermal and moderately high temperature regimes
inferred← citeshttps://doi.org/10.1016/j.cplett.2021.139190openalex-snapshot
Editorial for the Special Issue on Long-range Intermolecular Interactions in Chemistry and Physics (in honour of Prof. Fernando Pirani)
inferred← citeshttps://doi.org/10.1016/j.diamond.2019.107533openalex-snapshot
A novel intermolecular potential to describe the interaction between the azide anion and carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e11232openalex-snapshot
Molecular modeling, molecular dynamics simulation, and essential dynamics analysis of grancalcin: An upregulated biomarker in experimental autoimmune encephalomyelitis mice
inferred← citeshttps://doi.org/10.1016/j.heliyon.2022.e11574openalex-snapshot
Stochastic behaviors of an improved Gompertz tumor growth model with coupled two types noise
inferred← citeshttps://doi.org/10.1016/j.icheatmasstransfer.2025.109609openalex-snapshot
The oscillatory and vibrational characteristics of a graphene nanosheet within an oxygen fluid flow, influenced by carbon walls via molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.01.244openalex-snapshot
Experimental and theoretical assessment of the enhanced hydrogen adsorption on polycyclic aromatic hydrocarbons upon decoration with alkali metals
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2024.07.425openalex-snapshot
The role of Na decoration on the hydrogen adsorption on coronene: A combined experimental and computational study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.150074openalex-snapshot
A study of the thermodynamic properties of H 2 using EOS and molecular simulation methods
inferred← citeshttps://doi.org/10.1016/j.ijms.2008.07.018openalex-snapshot
On the development of an effective model potential to describe water interaction in neutral and ionic clusters
inferred← citeshttps://doi.org/10.1016/j.ijms.2008.07.026openalex-snapshot
Velocity selection and mass spectrometric detection of an H2S molecular beam and a collisional study of its interactions with rare gases
inferred← citeshttps://doi.org/10.1016/j.jmapro.2026.08.052openalex-snapshot
Mechanism of diamond tool wear suppression under low-temperature air cooling: MD simulation and experimental validation
inferred← citeshttps://doi.org/10.1016/j.jssc.2025.125246openalex-snapshot
Exploring NH3–NH3 interactions: A comparative study of force field and CCSD(T)/QZVPP calculations for thermodynamic analysis and second virial coefficient in gas-phase chemistry and atmospheric science
inferred← citeshttps://doi.org/10.1016/j.molliq.2015.01.029openalex-snapshot
Accurate analytic intermolecular potential for the simulation of Na+ and K+ ion hydration in liquid water
inferred← citeshttps://doi.org/10.1016/j.molliq.2015.09.016openalex-snapshot
From the (NH3)2–5 clusters to liquid ammonia: Molecular dynamics simulations using the NVE and NpT ensembles
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.02.061openalex-snapshot
From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide
inferred← citeshttps://doi.org/10.1016/j.molliq.2016.10.077openalex-snapshot
Aqueous N-methylacetamide: New analytic potentials and a molecular dynamics study
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.02.032openalex-snapshot
Approaching averaged binary potential field from compressibility factor
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128781openalex-snapshot
Improving the stability and catalytic efficiency of urate oxidase with natural deep eutectic solvents: Integrated in vitro and in silico approaches
inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.11.032openalex-snapshot
Molecular dynamics simulation of benzene
inferred← citeshttps://doi.org/10.1016/j.pecs.2010.12.001openalex-snapshot
Transport properties for combustion modeling
inferred← citeshttps://doi.org/10.1016/j.saa.2018.06.110openalex-snapshot
Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction
inferred← citeshttps://doi.org/10.1016/j.saa.2020.119049openalex-snapshot
Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation
inferred← citeshttps://doi.org/10.1016/j.saa.2025.126273openalex-snapshot
Accurate rovibrational spectroscopy of relevant astrochemical complexes: CH4⋯CH4, CH4⋯N2 and CH4⋯Ar
inferred← citeshttps://doi.org/10.1016/j.surfin.2026.109659openalex-snapshot
Permeation of hydrogen across graphdiyne: Molecular dynamics vs. quantum simulations and role of membrane motion
inferred← citeshttps://doi.org/10.1016/j.susc.2014.05.007openalex-snapshot
Hydrogen atom recombination on tungsten at high temperature: Experiment and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01103openalex-snapshot
Improved Quantum–Classical Treatment of N2–N2 Inelastic Collisions: Effect of the Potentials and Complete Rate Coefficient Data Sets
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c01257openalex-snapshot
Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01777openalex-snapshot
Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c01802openalex-snapshot
Unsaturated Dinitriles Formation Routes in Extraterrestrial Environments: A Combined Experimental and Theoretical Investigation of the Reaction between Cyano Radicals and Cyanoethene (C 2 H 3 CN)
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c02634openalex-snapshot
Ab Initio Calculations of the Interaction Potential of the N2O–N2O Dimer: Strength of the Intermolecular Interactions and Physical Insights
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c01822openalex-snapshot
High-Resolution Crossed-Beam Dynamics Studies of the D + Para-H2 → HD + H Reaction at 1.21 eV
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b08485openalex-snapshot
Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b11843openalex-snapshot
Molecular Dynamics Simulations of Small Clusters and Liquid Hydrogen Sulfide at Different Thermodynamic Conditions
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00948openalex-snapshot
Interaction of O2 with CH4, CF4, and CCl4 by Molecular Beam Scattering Experiments and Theoretical Calculations
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b00962openalex-snapshot
Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b01718openalex-snapshot
Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b01926openalex-snapshot
Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b04204openalex-snapshot
Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O2 + N2 Collisions
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11483openalex-snapshot
Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00960openalex-snapshot
Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b05937openalex-snapshot
Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States
inferred← citeshttps://doi.org/10.1021/acs.jpcb.5b06423openalex-snapshot
Efficiency of Collisional O2 + N2 Vibrational Energy Exchange
inferred← citeshttps://doi.org/10.1021/acs.jpcc.0c00216openalex-snapshot
Selectivity and Stereodynamics Effects in the Scattering of Nitrogen Molecules from a Graphite Surface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c00555openalex-snapshot
Stereodynamic Effects of CO Molecules Scattered from a Graphite Surface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c02618openalex-snapshot
Cation–π Interactions Involving Graphynes: An Intermolecular Force Field Formulation Featuring Ion-Induced Dipole Effects
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b06665openalex-snapshot
Long-Range Interatomic Coulombic Decay in ArXe Clusters: Experiment and Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b03691openalex-snapshot
Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04298openalex-snapshot
Wave Packet Calculations of the Quantum Transport of Atoms through Nanoporous Membranes
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b04960openalex-snapshot
Nanostructure Selectivity for Molecular Adsorption and Separation: the Case of Graphyne Layers
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b00992openalex-snapshot
Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b01966openalex-snapshot
On the Influence of Rotational Motion of Oxygen Molecules on the Scattering from Graphite Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07503openalex-snapshot
Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies
inferred← citeshttps://doi.org/10.1021/acs.jpclett.3c00224openalex-snapshot
Observation of Multiple Ordered Solvation Shells in Doped Helium Droplets: The Case of HeNCa2+
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c00012openalex-snapshot
Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals?
inferred← citeshttps://doi.org/10.1021/acs.langmuir.8b01398openalex-snapshot
Computational Design of a Functionalized Substrate for Capturing Nanoparticles with Specific Size and Shape
inferred← citeshttps://doi.org/10.1021/acsomega.3c05238openalex-snapshot
Pairwise Model Potential and DFT Study of Li+Nen Clusters (n = 1–20): The Structural, Electronic, and Thermodynamic Properties
inferred← citeshttps://doi.org/10.1021/ar3000635openalex-snapshot
Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry
inferred← citeshttps://doi.org/10.1021/cg200890hopenalex-snapshot
Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations
inferred← citeshttps://doi.org/10.1021/ja1056642openalex-snapshot
Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations
inferred← citeshttps://doi.org/10.1021/jp105763hopenalex-snapshot
A Generalized Formulation of Ion−π Electron Interactions: Role of the Nonelectrostatic Component and Probe of the Potential Parameter Transferability
inferred← citeshttps://doi.org/10.1021/jp202995sopenalex-snapshot
Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions
inferred← citeshttps://doi.org/10.1021/jp206601mopenalex-snapshot
Ar Solvation Shells in K+–HFBz: From Cluster Rearrangement to Solvation Dynamics
inferred← citeshttps://doi.org/10.1021/jp300156kopenalex-snapshot
Ion Size Influence on the Ar Solvation Shells of M+–C6F6 Clusters (M = Na, K, Rb, Cs)
inferred← citeshttps://doi.org/10.1021/jp301124zopenalex-snapshot
Are Micelles Needed to Form Methane Hydrates in Sodium Dodecyl Sulfate Solutions?
inferred← citeshttps://doi.org/10.1021/jp302136uopenalex-snapshot
Alkali-Ion Microsolvation with Benzene Molecules
inferred← citeshttps://doi.org/10.1021/jp3023698openalex-snapshot
Competitive Role of CH4–CH4 and CH−π Interactions in C6H6–(CH4)n Aggregates: The Transition from Dimer to Cluster Features
inferred← citeshttps://doi.org/10.1021/jp3126158openalex-snapshot
Carbon Dioxide Clathrate Hydrates: Selective Role of Intermolecular Interactions and Action of the SDS Catalyst
inferred← citeshttps://doi.org/10.1021/jp401635topenalex-snapshot
Global Potentials for the Interaction between Rare Gases and Graphene-Based Surfaces: An Atom–Bond Pairwise Additive Representation
inferred← citeshttps://doi.org/10.1021/jp402827yopenalex-snapshot
A Model Potential for Acetonitrile: from Small Clusters to Liquid
inferred← citeshttps://doi.org/10.1021/jp405295bopenalex-snapshot
Microsolvation of the Potassium Ion with Aromatic Rings: Comparison between Hexafluorobenzene and Benzene
inferred← citeshttps://doi.org/10.1021/jp408214popenalex-snapshot
Intermolecular Interaction in the NH3–H2 and H2O–H2 Complexes by Molecular Beam Scattering Experiments: The Role of Charge Transfer
inferred← citeshttps://doi.org/10.1021/jp4082855openalex-snapshot
Two Dimensional Imaging of the Virtual Source of a Supersonic Beam: Helium at 125 K
inferred← citeshttps://doi.org/10.1021/jp408522mopenalex-snapshot
Modeling of Energy Transfer From Vibrationally Excited CO2 Molecules: Cross Sections and Probabilities for Kinetic Modeling of Atmospheres, Flows, and Plasmas
inferred← citeshttps://doi.org/10.1021/jp410917xopenalex-snapshot
Benzene–Hydrogen Bond (C6H6–HX) Interactions: The Influence of the X Nature on their Strength and Anisotropy
inferred← citeshttps://doi.org/10.1021/jp502170gopenalex-snapshot
Intermolecular Interaction in the H2S–H2 Complex: Molecular Beam Scattering Experiments and Ab-Inito Calculations
inferred← citeshttps://doi.org/10.1021/jp510124eopenalex-snapshot
Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications
inferred← citeshttps://doi.org/10.1021/jp904329ropenalex-snapshot
Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study
inferred← citeshttps://doi.org/10.1021/jp904852xopenalex-snapshot
Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters
inferred← citeshttps://doi.org/10.1021/jp9048583openalex-snapshot
Structuring a Quantum Solvent around a Weakly Bound Dopant: The He−Cs2(3Σu) Complex
inferred← citeshttps://doi.org/10.1021/jp905055nopenalex-snapshot
A Bond−Bond Description of the Intermolecular Interaction Energy: The Case of the Weakly Bound Acetylene−Hydrogen Complex
inferred← citeshttps://doi.org/10.1021/jp905584popenalex-snapshot
Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water
inferred← citeshttps://doi.org/10.1021/jp9056779openalex-snapshot
Collision Integrals for Interactions Involving Atoms in Electronically Excited States
inferred← citeshttps://doi.org/10.1021/jp9113927openalex-snapshot
Rare Gas−Benzene−Rare Gas Interactions: Structural Properties and Dynamic Behavior
inferred← citeshttps://doi.org/10.1021/jz4026563openalex-snapshot
Penetration Barrier of Water through Graphynes’ Pores: First-Principles Predictions and Force Field Optimization
inferred← citeshttps://doi.org/10.1021/jz501621copenalex-snapshot
Inelastic Scattering of NO by Kr: Rotational Polarization over a Rainbow
inferred← citeshttps://doi.org/10.1038/s41529-025-00730-3openalex-snapshot
Atomistic understanding of the impact of radiation on the aqueous leaching of sodium borosilicate glass matrix
inferred← citeshttps://doi.org/10.1038/s41534-023-00778-6openalex-snapshot
Exhaustive search for optimal molecular geometries using imaginary-time evolution on a quantum computer
inferred← citeshttps://doi.org/10.1038/s42004-020-0312-3openalex-snapshot
General treatment for stereo-dynamics of state-to-state chemi-ionization reactions
inferred← citeshttps://doi.org/10.1039/9781782620198-00001openalex-snapshot
Scattering Experiments and Classical Theory of Atom–Atom Scattering
inferred← citeshttps://doi.org/10.1039/9781782620198-00019openalex-snapshot
Quantum Theory of Atom–Atom Elastic Scattering
inferred← citeshttps://doi.org/10.1039/9781839169656-00382openalex-snapshot
Computational Insights of Dimensional Organic Materials
inferred← citeshttps://doi.org/10.1039/b914792fopenalex-snapshot
Experimental and theoretical evidence of charge transfer in weakly bound complexes of water
inferred← citeshttps://doi.org/10.1039/c0cp01763aopenalex-snapshot
A portable intermolecular potential for molecular dynamics studies of NMA–NMA and NMA–H2O aggregates
inferred← citeshttps://doi.org/10.1039/c0cp02426kopenalex-snapshot
A 3D-analysis of cluster formation and dynamics of the X−-benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms
inferred← citeshttps://doi.org/10.1039/c4ra08487jopenalex-snapshot
Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study
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