On the public citation graph
A density-functional study of the intermolecular interactions of benzene
0 signed · 271 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1097-461x(1996)57:3<309::aid-qua4>3.0.co;2-1openalex-snapshot
Comparison shopping for a gradient-corrected density functional
inferredcites →https://doi.org/10.1007/978-94-009-9027-2_2openalex-snapshot
Density Functional Theory of Atoms and Molecules
inferredcites →https://doi.org/10.1007/978-94-011-1679-4openalex-snapshot
Computer Simulation in Chemical Physics
inferredcites →https://doi.org/10.1016/0009-2614(92)85529-jopenalex-snapshot
Water dimer properties in the gradient-corrected density functional theory
inferredcites →https://doi.org/10.1016/0009-2614(94)01027-7openalex-snapshot
Can (semi)local density functional theory account for the London dispersion forces?
inferredcites →https://doi.org/10.1016/0009-2614(94)01402-hopenalex-snapshot
A density-functional study of van der Waals forces: rare gas diatomics
inferredcites →https://doi.org/10.1016/s0016-0032(30)91499-8openalex-snapshot
Handbook of chemistry and physics
inferredcites →https://doi.org/10.1021/j100091a024openalex-snapshot
Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer
inferredcites →https://doi.org/10.1021/ja00037a055openalex-snapshot
Gaussian density functional calculations on hydrogen-bonded systems
inferredcites →https://doi.org/10.1021/ja00087a041openalex-snapshot
Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study
inferredcites →https://doi.org/10.1021/ja00350a004openalex-snapshot
Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximation
inferredcites →https://doi.org/10.1021/ja01184a062openalex-snapshot
The Heat Capacity, Heat of Fusion and Entropy of Benzene1
inferredcites →https://doi.org/10.1039/f29807600648openalex-snapshot
Quadrupole moments of benzene, hexafluorobenzene and other non-dipolar aromatic molecules
inferredcites →https://doi.org/10.1063/1.1672479openalex-snapshot
Frequency Distribution, Zero-Point Energy, Specific Heat, and Neutron Scattering of the Benzene Crystal
inferredcites →https://doi.org/10.1063/1.454809openalex-snapshot
High pressure solid phases of benzene. I. Raman and x-ray studies of C6H6 at 294 K up to 25 GPa
inferredcites →https://doi.org/10.1063/1.459587openalex-snapshot
Floppy structure of the benzene dimer: Ab initio calculation on the structure and dipole moment
inferredcites →https://doi.org/10.1063/1.462014openalex-snapshot
High pressure solid phases of benzene. II. Calculations of the vibration frequencies and evolution of the bonds in C6H6 and C6D6 up to 20 GPa
inferredcites →https://doi.org/10.1063/1.464528openalex-snapshot
The structure and dynamics of solid benzene. I. A neutron powder diffraction study of deuterated benzene from 4 K to the melting point
inferredcites →https://doi.org/10.1063/1.464529openalex-snapshot
The structure and dynamics of solid benzene. II. Molecular dynamics studies
inferredcites →https://doi.org/10.1063/1.465711openalex-snapshot
Phase transitions and chemical transformations of benzene up to 550 °C and 30 GPa
inferredcites →https://doi.org/10.1063/1.467944openalex-snapshot
Application of density functional methods for the study of hydrogen-bonded systems: The hydrogen fluoride dimer
inferredcites →https://doi.org/10.1063/1.471957openalex-snapshot
Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient-corrected density functionals
inferredcites →https://doi.org/10.1080/00268978800100273openalex-snapshot
A six-site anisotropic atom-atom potential model for the condensed phases of benzene
inferredcites →https://doi.org/10.1080/00268979600100011openalex-snapshot
Exchange functionals and potentials
inferredcites →https://doi.org/10.1088/0022-3719/19/17/012openalex-snapshot
Stress theorem in the determination of static equilibrium by the density functional method
inferredcites →https://doi.org/10.1103/physreva.38.3098openalex-snapshot
Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physreva.47.4681openalex-snapshot
Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1103/physrevb.43.1993openalex-snapshot
Efficient pseudopotentials for plane-wave calculations
inferredcites →https://doi.org/10.1103/physrevb.47.4863openalex-snapshot
Ab initiostudies on the structural and dynamical properties of ice
inferredcites →https://doi.org/10.1103/physrevb.48.2081openalex-snapshot
Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2
inferredcites →https://doi.org/10.1103/physrevlett.48.1425openalex-snapshot
Efficacious Form for Model Pseudopotentials
inferredcites →https://doi.org/10.1103/physrevlett.50.697openalex-snapshot
First-Principles Calculation of Stress
inferredcites →https://doi.org/10.1103/physrevlett.55.2471openalex-snapshot
Unified Approach for Molecular Dynamics and Density-Functional Theory
inferredcites →https://doi.org/10.1103/physrevlett.76.2081openalex-snapshot
Anisotropica-C:H from Compression of Polyacetylene
inferredcites →https://doi.org/10.1103/revmodphys.61.689openalex-snapshot
The density functional formalism, its applications and prospects
inferredcites →https://doi.org/10.1515/zna-1992-1213openalex-snapshot
Structural Isomers of the Benzene Dimer from Mass Selective Hole-Burning Spectroscopy
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/(sici)1096-987x(19980115)19:1<38::aid-jcc3>3.0.co;2-#openalex-snapshot
Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals
inferred← citeshttps://doi.org/10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-copenalex-snapshot
Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
inferred← citeshttps://doi.org/10.1002/1521-3838(200207)21:2<149::aid-qsar149>3.0.co;2-#openalex-snapshot
Application of Density Functional Theory Based Car‐Parrinello Simulations to the Study of Catalytic Processes
inferred← citeshttps://doi.org/10.1002/3527600043openalex-snapshot
A Chemist's Guide to Density Functional Theory
inferred← citeshttps://doi.org/10.1002/9783527629930.ch16openalex-snapshot
Carbon Nanostructures: Calculations of their Energetics, Thermodynamics, and Stability
inferred← citeshttps://doi.org/10.1002/chem.200500606openalex-snapshot
Origin of Stereoinduction by Chiral Aminophosphane Phosphinite Ligands in Enantioselective Catalysis: Asymmetric Hydroformylation
inferred← citeshttps://doi.org/10.1002/chem.201101230openalex-snapshot
Theoretical Studies of Asymmetric Hydroformylation Using the Rh(R,S)‐BINAPHOS Catalyst—Origin of Coordination Preferences and Stereoinduction
inferred← citeshttps://doi.org/10.1002/chem.201103388openalex-snapshot
Molecular Tethering or Aggregation: Is the Existence of Charge‐Transfer Bands Indicative of the Formation of Blue‐Box/Tetrathiafulvalene Inclusion Complexes?
inferred← citeshttps://doi.org/10.1002/jcc.20363openalex-snapshot
Hybrid density functional theory for π‐stacking interactions: Application to benzenes, pyridines, and DNA bases
inferred← citeshttps://doi.org/10.1002/jcc.20570openalex-snapshot
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
inferred← citeshttps://doi.org/10.1002/jcc.20739openalex-snapshot
Parameterization of azole‐bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure
inferred← citeshttps://doi.org/10.1002/jcc.21063openalex-snapshot
Møller–Plesset perturbation energies and distances for HeC20 extrapolated to the complete basis set limit
inferred← citeshttps://doi.org/10.1002/jcc.23834openalex-snapshot
van der W aals interactions are critical in C ar– P arrinello molecular dynamics simulations of porphyrin–fullerene dyads
inferred← citeshttps://doi.org/10.1002/jcc.24676openalex-snapshot
Influence of the dipolar interactions on the relative stability in spin crossover systems
inferred← citeshttps://doi.org/10.1002/pssb.200642096openalex-snapshot
DFT modeling of biological systems
inferred← citeshttps://doi.org/10.1002/pssb.201100615openalex-snapshot
Extensions of DFTB to investigate molecular complexes and clusters
inferred← citeshttps://doi.org/10.1002/qua.10317openalex-snapshot
Complexes of C60 fullerene with simple donor molecules: Theoretical study
inferred← citeshttps://doi.org/10.1002/qua.24887openalex-snapshot
A fast charge‐Dependent atom‐pairwise dispersion correction for DFTB3
inferred← citeshttps://doi.org/10.1007/0-306-47718-1_1openalex-snapshot
Computational Methods for Homogeneous Catalysis
inferred← citeshttps://doi.org/10.1007/1-4020-5372-x_2openalex-snapshot
Hohenberg-Kohn-Sham Density Functional Theory
inferred← citeshttps://doi.org/10.1007/978-3-642-32750-6_2openalex-snapshot
Density Functional Theory and Molecular Interactions: Dispersion Interactions
inferred← citeshttps://doi.org/10.1007/978-4-431-54129-5_5openalex-snapshot
π-Stacking on Density Functional Theory: A Review
inferred← citeshttps://doi.org/10.1007/s00214-010-0818-3openalex-snapshot
Overcoming systematic DFT errors for hydrocarbon reaction energies
inferred← citeshttps://doi.org/10.1007/s00894-007-0239-yopenalex-snapshot
π-π stacking tackled with density functional theory
inferred← citeshttps://doi.org/10.1007/s00894-015-2765-3openalex-snapshot
Modeling studies on the uptake of hydrogen molecules by graphene
inferred← citeshttps://doi.org/10.1007/s11224-008-9382-zopenalex-snapshot
Crystallographic and theoretical studies of 4,4′-dimethyl-7,7′-bi([1,2,5]thiadiazolo[3,4-b]pyridylidene)–chloranilic acid (1/1) with intermolecular O–H···N hydrogen bonds and S···O heteroatom interactions
inferred← citeshttps://doi.org/10.1007/s11467-018-0750-xopenalex-snapshot
First-principles investigation of quantum transport in GeP3 nanoribbon-based tunneling junctions
inferred← citeshttps://doi.org/10.1016/b978-1-60805-865-5.50008-3openalex-snapshot
Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets
inferred← citeshttps://doi.org/10.1016/j.carbon.2011.09.006openalex-snapshot
Atomic hydrogen adsorption on lithium-doped graphite surfaces
inferred← citeshttps://doi.org/10.1016/j.carbon.2012.04.032openalex-snapshot
The effect of surface oxidation on atomic hydrogen adsorption on lithium-doped graphite surfaces
inferred← citeshttps://doi.org/10.1016/j.chemphys.2008.02.036openalex-snapshot
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
inferred← citeshttps://doi.org/10.1016/j.chemphys.2009.03.015openalex-snapshot
Theoretical study of noncovalent interactions between triple bonds and chlorine atoms in complexes of acetylene and some chloromethanes
inferred← citeshttps://doi.org/10.1016/j.chemphys.2015.03.006openalex-snapshot
Pseudo Jahn–Teller effect in stacked benzene molecules
inferred← citeshttps://doi.org/10.1016/j.chemphys.2021.111147openalex-snapshot
High-order harmonic generation of benzene molecules irradiated by circularly polarized laser pulses
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.06.030openalex-snapshot
Hexamers and witchamers: Which hex do you choose?
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.01.066openalex-snapshot
Intermolecular potential energy surfaces of weakly bound dimers computed from ab initio density functional theory: The right answer for the right reason
inferred← citeshttps://doi.org/10.1016/j.cplett.2007.12.075openalex-snapshot
Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2015.09.074openalex-snapshot
DFT studies of hydrogen retention in beryllium nitride
inferred← citeshttps://doi.org/10.1016/j.ijms.2004.09.018openalex-snapshot
Theoretical methods that help understanding the structure and reactivity of gas phase ions
inferred← citeshttps://doi.org/10.1016/j.jcat.2007.05.009openalex-snapshot
Ionic-liquid-like copolymer stabilized nanocatalysts in ionic liquids I. Platinum catalyzed selective hydrogenation of o-chloronitrobenzene
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2011.07.010openalex-snapshot
Theoretical investigation on the inclusion of TCDD with β-cyclodextrin by performing QM calculations and MD simulations
inferred← citeshttps://doi.org/10.1016/j.jnucmat.2010.10.084openalex-snapshot
Quantum modeling of hydrogen retention on partially oxidized beryllium
inferred← citeshttps://doi.org/10.1016/j.molliq.2005.08.004openalex-snapshot
Vibrational spectra of imidazolium tetrafluoroborate ionic liquids
inferred← citeshttps://doi.org/10.1016/j.molliq.2013.08.015openalex-snapshot
Understanding ionic liquids from theoretical methods
inferred← citeshttps://doi.org/10.1016/j.physe.2013.05.024openalex-snapshot
Quantum mechanical treatment of binding energy between DNA nucleobases and carbon nanotube: A DFT analysis
inferred← citeshttps://doi.org/10.1016/j.physrep.2014.06.002openalex-snapshot
Density functional theory: Foundations reviewed
inferred← citeshttps://doi.org/10.1016/j.polymer.2005.07.027openalex-snapshot
The role of the hydrogen bonding network for the shear modulus of PIPD
inferred← citeshttps://doi.org/10.1016/j.polymer.2008.10.041openalex-snapshot
A quantum mechanical study on polymer flexibility: Extended model from monomer to tetramer of 2- and 4-bromostyrenes
inferred← citeshttps://doi.org/10.1016/j.susc.2003.07.010openalex-snapshot
Chemisorption of atomic hydrogen in graphite and carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.12.016openalex-snapshot
Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine
inferred← citeshttps://doi.org/10.1016/j.theochem.2008.08.002openalex-snapshot
Theoretical study for a complex of 1,2,5-thiadiazole with formic acid
inferred← citeshttps://doi.org/10.1016/s0009-2614(00)00881-2openalex-snapshot
Dynamical and thermal properties of polyethylene by ab initio simulation
inferred← citeshttps://doi.org/10.1016/s0009-2614(01)00334-7openalex-snapshot
Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory.
inferred← citeshttps://doi.org/10.1016/s0009-2614(02)01779-7openalex-snapshot
Ab initio molecular dynamics study of liquid methanol
inferred← citeshttps://doi.org/10.1016/s0009-2614(96)01450-9openalex-snapshot
MP2 ab initio calculations of the hexafluorobenzene—benzene and —monofluorobenzene complexes
inferred← citeshttps://doi.org/10.1016/s0009-2614(97)00455-7openalex-snapshot
Density functional study of crystalline polyethylene
inferred← citeshttps://doi.org/10.1016/s0009-2614(97)00906-8openalex-snapshot
Density functional theory studies of the quadrupole moments of benzene and naphthalene
inferred← citeshttps://doi.org/10.1016/s0039-6028(03)00109-2openalex-snapshot
Hard numbers on soft matter
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00056-8openalex-snapshot
Gas phase model of an ionic liquid: semi-empirical and ab initio bonding and molecular structure
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00283-xopenalex-snapshot
Calculation of the properties of acid sites of the zeolite ZSM-5 using ONIOM method
inferred← citeshttps://doi.org/10.1016/s0898-8838(10)62003-xopenalex-snapshot
Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry
inferred← citeshttps://doi.org/10.1016/s0927-0256(01)00155-0openalex-snapshot
Density functional calculations for polymers and clusters – progress and limitations
inferred← citeshttps://doi.org/10.1016/s0927-0256(97)00086-4openalex-snapshot
First-principles simulations of organic compounds: Solid CO2 under pressure
inferred← citeshttps://doi.org/10.1016/s1381-1169(02)00199-1openalex-snapshot
Computational and experimental studies of the mechanism of (PCP)Ir-catalyzed acceptorless dehydrogenation of alkanes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00301openalex-snapshot
Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00747openalex-snapshot
Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study
inferred← citeshttps://doi.org/10.1021/acscatal.2c02096openalex-snapshot
Using Computational Chemistry To Reveal Nature’s Blueprints for Single-Site Catalysis of C–H Activation
inferred← citeshttps://doi.org/10.1021/ar700069copenalex-snapshot
Clusters, Liquids, and Crystals of Dialkyimidazolium Salts. A Combined Perspective from ab Initio and Classical Computer Simulations
inferred← citeshttps://doi.org/10.1021/cg800403popenalex-snapshot
Experimental Observation of Supramolecular Carbonyl-π/π-π/π-carbonyl and Carbonyl-π/π-π/π-anion Assemblies Supported by Theoretical Studies
inferred← citeshttps://doi.org/10.1021/cr9902493openalex-snapshot
Modeling Metal-Catalyzed Olefin Polymerization
inferred← citeshttps://doi.org/10.1021/ct0503320openalex-snapshot
H2, Ne, and N2 Energies of Encapsulation into C60 Evaluated with the MPWB1K Functional
inferred← citeshttps://doi.org/10.1021/ct1001494openalex-snapshot
A System-Dependent Density-Based Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct100172wopenalex-snapshot
Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation−Reconstruction Approach
inferred← citeshttps://doi.org/10.1021/ct100412fopenalex-snapshot
Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction
inferred← citeshttps://doi.org/10.1021/ct200602xopenalex-snapshot
Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
inferred← citeshttps://doi.org/10.1021/ct200618bopenalex-snapshot
An Assessment of the vdW-TS Method for Extended Systems
inferred← citeshttps://doi.org/10.1021/ct3007524openalex-snapshot
Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct4003948openalex-snapshot
A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms
inferred← citeshttps://doi.org/10.1021/ct5003225openalex-snapshot
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
inferred← citeshttps://doi.org/10.1021/ct700049sopenalex-snapshot
Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct800252zopenalex-snapshot
Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/ct9000125openalex-snapshot
Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description
inferred← citeshttps://doi.org/10.1021/ct900363nopenalex-snapshot
Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution
inferred← citeshttps://doi.org/10.1021/ct9003756openalex-snapshot
Dispersion Corrected Atom-Centered Potentials for Phosphorus
inferred← citeshttps://doi.org/10.1021/ja001901aopenalex-snapshot
Origin of the Attraction and Directionality of the NH/π Interaction: Comparison with OH/π and CH/π Interactions
inferred← citeshttps://doi.org/10.1021/ja0105212openalex-snapshot
Origin of Attraction and Directionality of the π/π Interaction: Model Chemistry Calculations of Benzene Dimer Interaction
inferred← citeshttps://doi.org/10.1021/ja0118542openalex-snapshot
Hydrogen Bond versus Polar Effects: An Ab Initio Analysis on n → π* Absorption Spectra and N Nuclear Shieldings of Diazines in Solution
inferred← citeshttps://doi.org/10.1021/ja026523jopenalex-snapshot
The Spin Distribution in Low-Spin Iron Porphyrins
inferred← citeshttps://doi.org/10.1021/ja100322kopenalex-snapshot
Solution and Solid-State Studies of Doubly Trimethylene-Bridged Tetraalkyl p-Phenylenediamine Diradical Dication Conformations
inferred← citeshttps://doi.org/10.1021/ja972935uopenalex-snapshot
Ab Initio Molecular Dynamics Study of the Reaction of Water with Formaldehyde in Sulfuric Acid Solution
inferred← citeshttps://doi.org/10.1021/jp0008997openalex-snapshot
Ab Initio Calculation of Nonbonded Interactions: Are We There Yet?
inferred← citeshttps://doi.org/10.1021/jp0021704openalex-snapshot
A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom−Atom Force Field Predictions
inferred← citeshttps://doi.org/10.1021/jp010729+openalex-snapshot
A First-Principles Computation of the Low-Energy Polymorphic Forms of the Acetic Acid Crystal. A Test of the Atom−Atom Force Field Predictions
inferred← citeshttps://doi.org/10.1021/jp025794dopenalex-snapshot
A Model Potential Approach to Charge Resonance Phenomena in Aromatic Cluster Ions
inferred← citeshttps://doi.org/10.1021/jp036900uopenalex-snapshot
A Molecular Orbital Study of the Conformational Properties of Tyramine and Phenethylamine
inferred← citeshttps://doi.org/10.1021/jp052526hopenalex-snapshot
Ab Initio Molecular Dynamics Study of Heterogeneous Oxidation of Graphite by Means of Gas-Phase Nitric Acid
inferred← citeshttps://doi.org/10.1021/jp0547865openalex-snapshot
Structural Characterization of the 1-Butyl-3-methylimidazolium Chloride Ion Pair Using ab Initio Methods
inferred← citeshttps://doi.org/10.1021/jp0605909openalex-snapshot
Magnitude of the CH/π Interaction in the Gas Phase: Experimental and Theoretical Determination of the Accurate Interaction Energy in Benzene-methane
inferred← citeshttps://doi.org/10.1021/jp0663614openalex-snapshot
Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator
inferred← citeshttps://doi.org/10.1021/jp067182popenalex-snapshot
Why Does a Reduction in Hydrogen Bonding Lead to an Increase in Viscosity for the 1-Butyl-2,3-dimethyl-imidazolium-Based Ionic Liquids?
inferred← citeshttps://doi.org/10.1021/jp0745541openalex-snapshot
Density-Functional Study of Adsorption of Isocyanides on a Gold (111) Surface
inferred← citeshttps://doi.org/10.1021/jp0750102openalex-snapshot
Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT
inferred← citeshttps://doi.org/10.1021/jp0776917openalex-snapshot
Estimate of Benzene−Triphenylene and Triphenylene−Triphenylene Interactions: A Topic Relevant to Columnar Discotic Liquid Crystals
inferred← citeshttps://doi.org/10.1021/jp106469xopenalex-snapshot
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
inferred← citeshttps://doi.org/10.1021/jp107760kopenalex-snapshot
Assessment of Dispersion Corrected Atom Centered Pseudopotentials: Application to Energetic Molecular Crystals
inferred← citeshttps://doi.org/10.1021/jp1121382openalex-snapshot
Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies
inferred← citeshttps://doi.org/10.1021/jp2105677openalex-snapshot
Quantum Modeling of Water and Oxygen Adsorption on Beryllium Surface
inferred← citeshttps://doi.org/10.1021/jp307124dopenalex-snapshot
Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation
inferred← citeshttps://doi.org/10.1021/jp801693popenalex-snapshot
A Density Functional Theory Study of the Benzene−Water Complex
inferred← citeshttps://doi.org/10.1021/jp805306uopenalex-snapshot
Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems
inferred← citeshttps://doi.org/10.1021/jp806376eopenalex-snapshot
Importance of van der Waals Interactions in Liquid Water
inferred← citeshttps://doi.org/10.1021/jp809215zopenalex-snapshot
Aggregation Models of Potential Cyclical Trimethylsulfonium Dicyanamide Ionic Liquid Clusters
inferred← citeshttps://doi.org/10.1021/jp810323mopenalex-snapshot
Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp904962bopenalex-snapshot
Theoretical Study of CH 4 −CH 4 , CHF 3 −CH 4 , CH 4 −H 2 O, and CHF 3 −H 2 O Dimers
inferred← citeshttps://doi.org/10.1021/jp911198popenalex-snapshot
Ab Initio Elasticity of Poly(lactic acid) Crystals
inferred← citeshttps://doi.org/10.1021/jp912028qopenalex-snapshot
First-Principles Lattice Energy Calculation of Urea and Hexamine Crystals by a Combination of Periodic DFT and MP2 Two-Body Interaction Energy Calculations
inferred← citeshttps://doi.org/10.1021/jp970572eopenalex-snapshot
Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons: Applications to Chromatography
inferred← citeshttps://doi.org/10.1021/jp970586kopenalex-snapshot
Comparative Study of Benzene···X (X = O2, N2, CO) Complexes Using Density Functional Theory: The Importance of an Accurate Exchange−Correlation Energy Density at High Reduced Density Gradients
inferred← citeshttps://doi.org/10.1021/jz100615gopenalex-snapshot
First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals
inferred← citeshttps://doi.org/10.1021/jz201430hopenalex-snapshot
From Structure to Function: Characterization of Cu(I) Adducts in Leveler Additives by DFT Calculations
inferred← citeshttps://doi.org/10.1021/jz2016395openalex-snapshot
Universal Correction of Density Functional Theory to Include London Dispersion (up to Lr, Element 103)
inferred← citeshttps://doi.org/10.1021/la991654sopenalex-snapshot
Cation-π-Interaction Promoted Aggregation of Aromatic Molecules and Energy Transfer within Y Zeolites
inferred← citeshttps://doi.org/10.1021/ma9703721openalex-snapshot
Young Modulus of Crystalline Polyethylene from ab Initio Molecular Dynamics
inferred← citeshttps://doi.org/10.1021/ma981649fopenalex-snapshot
Density Functional Study of Polycarbonate. 2. Crystalline Analogs, Cyclic Oligomers, and Their Fragments
inferred← citeshttps://doi.org/10.1021/om010485fopenalex-snapshot
The Role of π−π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies
inferred← citeshttps://doi.org/10.1021/om701179jopenalex-snapshot
Evaluation of Tin−Oxygen Bond Association by Means of ab Initio Molecular Orbital Calculations
inferred← citeshttps://doi.org/10.1038/s41467-023-36094-yopenalex-snapshot
Extending density functional theory with near chemical accuracy beyond pure water
inferred← citeshttps://doi.org/10.1039/a805798bopenalex-snapshot
Ab initio simulation of ‘liquid’ water on a Pd surface
inferred← citeshttps://doi.org/10.1039/b311831bopenalex-snapshot
Towards a realistic model for the quantitative evaluation of intermolecular potentials and for the rationalization of organic crystal structures. Part I. PhilosophyElectronic Supplementary Information (ESI) is available: the GAUSSIAN input files, the Pixel-SCDS input and output files have been…
inferred← citeshttps://doi.org/10.1039/b313706fopenalex-snapshot
Charge transfer complexes between tetranitrofluorenone and polyaromatic compounds from gasoil: a combined DFT and experimental study
inferred← citeshttps://doi.org/10.1039/b513870copenalex-snapshot
SPANphos: trans-spanning diphosphines as cis chelating ligands!
inferred← citeshttps://doi.org/10.1039/b704781aopenalex-snapshot
Non-covalent interactions in biomacromolecules
inferred← citeshttps://doi.org/10.1039/b715018kopenalex-snapshot
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
inferred← citeshttps://doi.org/10.1039/b718594dopenalex-snapshot
Describing weak interactions of biomolecules with dispersion-corrected density functional theory
inferred← citeshttps://doi.org/10.1039/b819020hopenalex-snapshot
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)2, Ca(OH)2 and kaolinite
inferred← citeshttps://doi.org/10.1039/b922011aopenalex-snapshot
Understanding siloxane functionalised ionic liquids
inferred← citeshttps://doi.org/10.1039/b924461aopenalex-snapshot
Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions
inferred← citeshttps://doi.org/10.1039/b926536hopenalex-snapshot
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid
inferred← citeshttps://doi.org/10.1039/c2cc34728hopenalex-snapshot
A quantitative study of intrinsic non-covalent interactions within complexes of α-cyclodextrin and benzoate derivatives
inferred← citeshttps://doi.org/10.1039/c2cp41749aopenalex-snapshot
Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H −δ ⋯H +δ dihydrogen bonds
inferred← citeshttps://doi.org/10.1039/c3cp51682bopenalex-snapshot
Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids
inferred← citeshttps://doi.org/10.1039/c3cy00956dopenalex-snapshot
A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand
inferred← citeshttps://doi.org/10.1039/c4ra01313aopenalex-snapshot
High-modulus all-carbon ladder polymer of hydroquinone and formaldehyde that bridges the gap between single-strand polymers and graphene nanoribbons
inferred← citeshttps://doi.org/10.1039/c5sc00410aopenalex-snapshot
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
inferred← citeshttps://doi.org/10.1039/c6cp04258aopenalex-snapshot
Alchemical screening of ionic crystals
inferred← citeshttps://doi.org/10.1039/c9cp06641aopenalex-snapshot
Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces
inferred← citeshttps://doi.org/10.1039/d0sc05084aopenalex-snapshot
When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins
inferred← citeshttps://doi.org/10.1039/d2cp02827aopenalex-snapshot
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
inferred← citeshttps://doi.org/10.1039/pc093257openalex-snapshot
Chapter 7. Accurate ab initio calculations on large van der Waals clusters
inferred← citeshttps://doi.org/10.1039/pc9969300257openalex-snapshot
Chapter 7. Accurate ab initio calculations on large van der Waals clusters
inferred← citeshttps://doi.org/10.1063/1.1290729openalex-snapshot
Simulated structure, dynamics, and vibrational spectra of liquid benzene
inferred← citeshttps://doi.org/10.1063/1.1319699openalex-snapshot
A density functional study of crystalline acetic acid and its proton transfer polymorphic forms
inferred← citeshttps://doi.org/10.1063/1.1329889openalex-snapshot
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
inferred← citeshttps://doi.org/10.1063/1.1344891openalex-snapshot
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
inferred← citeshttps://doi.org/10.1063/1.1412004openalex-snapshot
Towards extending the applicability of density functional theory to weakly bound systems
inferred← citeshttps://doi.org/10.1063/1.1476010openalex-snapshot
A critical note on density functional theory studies on rare-gas dimers
inferred← citeshttps://doi.org/10.1063/1.1522715openalex-snapshot
Helium dimer dispersion forces and correlation potentials in density functional theory
inferred← citeshttps://doi.org/10.1063/1.1637034openalex-snapshot
Dispersion corrections to density functionals for water aromatic interactions
inferred← citeshttps://doi.org/10.1063/1.1729853openalex-snapshot
Electric fields with ultrasoft pseudo-potentials: Applications to benzene and anthracene
inferred← citeshttps://doi.org/10.1063/1.1799012openalex-snapshot
Well-balanced basis sets for second-order Møller–Plesset treatment of argon-aromatic molecule complexes
inferred← citeshttps://doi.org/10.1063/1.1895717openalex-snapshot
Phosphorus: First principle simulation of a liquid–liquid phase transition
inferred← citeshttps://doi.org/10.1063/1.2162543openalex-snapshot
Coarse-grained interaction potentials for polyaromatic hydrocarbons
inferred← citeshttps://doi.org/10.1063/1.2189229openalex-snapshot
Binding energies in benzene dimers: Nonlocal density functional calculations
inferred← citeshttps://doi.org/10.1063/1.2345198openalex-snapshot
Intermolecular potentials of the methane dimer calculated with Møller-Plesset perturbation theory and density functional theory
inferred← citeshttps://doi.org/10.1063/1.2715571openalex-snapshot
Local and semilocal density functional computations for crystals of 1-alkyl-3-methyl-imidazolium salts
inferred← citeshttps://doi.org/10.1063/1.3152882openalex-snapshot
Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters
inferred← citeshttps://doi.org/10.1063/1.3245962openalex-snapshot
Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections
inferred← citeshttps://doi.org/10.1063/1.3251785openalex-snapshot
Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term
inferred← citeshttps://doi.org/10.1063/1.3541249openalex-snapshot
Adsorption of nitrogen oxides on graphene and graphene oxides: Insights from density functional calculations
inferred← citeshttps://doi.org/10.1063/1.3567307openalex-snapshot
Theoretical investigations of candidate crystal structures for β-carbonic acid
inferred← citeshttps://doi.org/10.1063/1.4718590openalex-snapshot
Multielectron effects in high harmonic generation in N2 and benzene: Simulation using a non-adiabatic quantum molecular dynamics approach for laser-molecule interactions
inferred← citeshttps://doi.org/10.1063/1.4727850openalex-snapshot
A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications
inferred← citeshttps://doi.org/10.1063/1.4754130openalex-snapshot
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
inferred← citeshttps://doi.org/10.1063/1.476110openalex-snapshot
Density functional study of molecular crystals: Polyethylene and a crystalline analog of bisphenol-A polycarbonate
inferred← citeshttps://doi.org/10.1063/1.477858openalex-snapshot
Density-functional study of van der Waals forces on rare-gas diatomics: Hartree–Fock exchange
inferred← citeshttps://doi.org/10.1063/1.479420openalex-snapshot
Pressure-induced structural and chemical changes of solid HBr
inferred← citeshttps://doi.org/10.1063/1.480161openalex-snapshot
Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?
inferred← citeshttps://doi.org/10.1063/1.4812819openalex-snapshot
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
inferred← citeshttps://doi.org/10.1063/1.4846295openalex-snapshot
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
inferred← citeshttps://doi.org/10.1063/1.4867195openalex-snapshot
How important is self-consistency for the dDsC density dependent dispersion correction?
inferred← citeshttps://doi.org/10.1063/1.4885339openalex-snapshot
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
inferred← citeshttps://doi.org/10.1063/1.4918761openalex-snapshot
Dynamical screening of van der Waals interactions in nanostructured solids: Sublimation of fullerenes
inferred← citeshttps://doi.org/10.1063/1.4944633openalex-snapshot
Perspective: How good is DFT for water?
inferred← citeshttps://doi.org/10.1063/1.4944990openalex-snapshot
Vibronic interactions proceeding from combined analytical and numerical considerations: Covalent functionalization of graphene by benzene, distortions, electronic transitions
inferred← citeshttps://doi.org/10.1080/00268976.2016.1189009openalex-snapshot
Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid
inferred← citeshttps://doi.org/10.1080/00268979809483182openalex-snapshot
Intermolecular interactions in the N2-N2dimer
inferred← citeshttps://doi.org/10.1080/00319104.2017.1367393openalex-snapshot
Interactions of sodium polystyrene sulfonate with 1-hexyl-3-methylimidazolium bromide in aqueous solution: conductometry and density functional theory studies
inferred← citeshttps://doi.org/10.1080/07391102.2014.954315openalex-snapshot
Binding of nucleobases with graphene and carbon nanotube: a review of computational studies
inferred← citeshttps://doi.org/10.1080/09500340500275215openalex-snapshot
Femtosecond-scale photodissociation of benzene
inferred← citeshttps://doi.org/10.1080/23746149.2019.1710252openalex-snapshot
Density-functional tight-binding: basic concepts and applications to molecules and clusters
inferred← citeshttps://doi.org/10.1088/0034-4885/78/6/066501openalex-snapshot
van der Waals forces in density functional theory: a review of the vdW-DF method
inferred← citeshttps://doi.org/10.1088/0953-8984/12/8a/318openalex-snapshot
Ab initiomolecular dynamics simulation of liquids and solutions
inferred← citeshttps://doi.org/10.1088/0953-8984/19/41/416104openalex-snapshot
Simulating the phosphorus fluid–liquid phase transition up to the critical point
inferred← citeshttps://doi.org/10.1088/0953-8984/21/24/245103openalex-snapshot
A novel computational scheme for accurate and efficient evaluation of π–π and π–σ stacking
inferred← citeshttps://doi.org/10.1088/0953-8984/21/6/064243openalex-snapshot
Evaluation of stabilization energies in π–π and cation–π interactions involved in biological macromolecules byab initiocalculations
inferred← citeshttps://doi.org/10.1088/0953-8984/25/22/225002openalex-snapshot
Nitrogen reactivity toward beryllium: surface reactions
showing the first 200 of 234 · page through all 234
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.