Lista de obras -

(HCl)2 and (HF)2 in small helium clusters: quantum solvation of hydrogen-bonded dimers

scientific article published on 01 December 2005

A comprehensive experimental and theoretical study of H2−CO spectra

scientific article published on 01 February 2013

A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

artículo científico publicado en 2011

A new ab initio interaction energy surface and high-resolution spectra of the H2-CO van der Waals complex

scientific article published on 01 September 2005

A statistically guided grid generation method and its application to intermolecular potential energy surfaces

artículo científico publicado en 2020

Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms

scientific article published on 30 January 2020

Ab initio potential energy surface and infrared spectra of H2-CO and D2-CO van der Waals complexes

artículo científico publicado en 1998

Ab initio water pair potential with flexible monomers

artículo científico publicado en 2015

Absolute measurements of state-to-state rotational energy transfer between CO and H 2 at interstellar temperatures

artículo científico publicado en 2022

Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations

scientific article published on 06 June 2007

All-dimensional H2-CO potential: Validation with fully quantum second virial coefficients.

artículo científico publicado en 2017

An accurate analytic representation of the water pair potential

artículo científico publicado en 2008

Argon pair potential at basis set and excitation limits

scientific article published on 01 September 2010

Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces

scientific article published on 02 April 2020

Automatic Generation of Intermolecular Potential Energy Surfaces

scientific article published on 02 December 2016

Blind test of density-functional-based methods on intermolecular interaction energies

artículo científico publicado en 2016

Collision-induced dipole polarizability of helium dimer from explicitly correlated calculations

artículo científico publicado en 2011

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

artículo científico publicado en 2014

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

artículo científico publicado en 2012

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles.

artículo científico publicado en 2009

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers

artículo científico publicado en 2006

Determination of structure and properties of molecular crystals from first principles

artículo científico publicado en 2014

Dispersion Energy from Local Polarizability Density

scientific article published on 01 May 2019

Dispersion energy from density-functional theory description of monomers

artículo científico publicado en 2003

Dispersionless density functional theory

artículo científico publicado en 2009

Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?

scientific article published on 01 September 2018

Does a pair of methane molecules aggregate in water?

artículo científico publicado en 2019

Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium

artículo científico publicado en 2012

Effects of monomer flexibility on spectra of N2–HF

artículo científico publicado en 2008

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

artículo científico publicado en 2012

Efficient generation of flexible-monomer intermolecular potential energy surfaces

artículo científico publicado en 2002

Experimental and theoretical analysis of low-energy CO + H_2_ inelastic collisions ⬇️

scholarly article

Frequency-dependent polarizability of helium including relativistic effects with nuclear recoil terms. ⬇️

artículo científico publicado en 2015

Frozen core and effective core potentials in symmetry-adapted perturbation theory

artículo científico publicado en 2007

Full-configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential

scientific article published on 01 August 2009

Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials

artículo científico publicado en 2018

Geometry-dependent distributed polarizability models for the water molecule

artículo científico publicado en 2016

How well can polarization models of pairwise nonadditive forces describe liquid water? ⬇️

artículo científico publicado el 14 de enero de 2013

Improved interaction energy benchmarks for dimers of biological relevance

artículo científico publicado en 2010

Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic pote

scientific article published on 12 May 2006

Interaction energies of large clusters from many-body expansion

scientific article published on 01 December 2011

Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

scientific article published on 01 July 2006

Interactions in diatomic dimers involving closed-shell metals

scientific article published on 20 November 2007

Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

artículo científico publicado en 2004

Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

artículo científico publicado en 1999

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

scientific article published on 01 December 2005

Is electrostatics sufficient to describe hydrogen-bonding interactions?

artículo científico publicado en 2014

Localized overlap algorithm for unexpanded dispersion energies

artículo científico publicado en 2014

Methane-water cross second virial coefficient with quantum corrections from an ab initio potential

artículo científico publicado en 2006

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

scientific article published on 01 June 2019

Molecules in confinement in clusters, quantum solvents and matrices: general discussion

scientific article published on 01 December 2018

Molecules in confinement in liquid solvents: general discussion

artículo científico publicado en 2018

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

On asymptotic behavior of density functional theory ⬇️

artículo científico publicado el 14 de julio de 2013

On the elusive twelfth vibrational state of beryllium dimer

artículo científico publicado en 2009

On the importance of full-dimensionality in low-energy molecular scattering calculations

artículo científico publicado en 2016

On the optimal choice of monomer geometry in calculations of intermolecular interaction energies: Rovibrational spectrum of Ar–HF from two- and three-dimensional potentials

artículo científico publicado en 2000

On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes

artículo científico publicado en 2021

Onset of Casimir-Polder retardation in a long-range molecular quantum state

artículo científico publicado en 2012

Pair Potential with Submillikelvin Uncertainties and Nonadiabatic Treatment of the Halo State of the Helium Dimer

artículo científico publicado en 2017

Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data

artículo científico publicado en 2007

Path-integral calculation of the second virial coefficient including intramolecular flexibility effects.

artículo científico publicado en 2014

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

article

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

artículo científico publicado en 2008

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

artículo científico publicado en 2008

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

artículo científico publicado en 2008

Portable parallel implementation of symmetry-adapted perturbation theory code

artículo científico publicado en 2006

Potential energy surface and rotational cross sections for methyl formate colliding with helium ⬇️

artículo científico publicado el 14 de julio de 2011

Potential energy surface and second virial coefficient of methane-water from ab initio calculations

artículo científico publicado en 2005

Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory

artículo científico publicado en 2007

Potential energy surface for interactions between two hydrogen molecules

artículo científico publicado en 2008

Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions

artículo científico publicado en 2006

Precise characterisation of isolated molecules: general discussion

scientific article published on 01 December 2018

Predicting structure of molecular crystals from first principles

scientific article published on 10 September 2008

Predictions for water clusters from a first-principles two- and three-body force field

artículo científico publicado en 2014

Predictions of the properties of water from first principles

scientific article published on 01 March 2007

Quantum dynamics of isolated molecules: general discussion

scientific article published on 01 December 2018

Radiative corrections to the polarizability of helium

scientific article published on 10 June 2004

Relativistic correction to the helium dimer interaction energy

artículo científico publicado en 2005

Reply to "Comment on 'Natural Bond Orbitals and the Nature of the Hydrogen Bond'".

artículo científico publicado en 2017

Report on the sixth blind test of organic crystal structure prediction methods

artículo científico publicado en 2016

SAPT codes for calculations of intermolecular interaction energies

artículo científico publicado en 2020

Second virial coefficients of H2 and its isotopologues from a six-dimensional potential

scientific article published on 01 October 2012

Spectra of N2–HF from symmetry-adapted perturbation theory potential

artículo científico publicado en 2001

Spectra of water dimer from a new ab initio potential with flexible monomers ⬇️

artículo científico publicado el 7 de julio de 2012

Symmetry-adapted perturbation theory of intermolecular forces

artículo científico publicado en 2011

Symmetry-adapted perturbation theory of three-body nonadditivity in the Ar2HF trimer

artículo científico publicado en 1998

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

scientific article published on 01 August 2008

Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers

artículo científico publicado en 2005

Theory untangles the high-resolution infrared spectrum of the ortho-H2-CO van der Waals complex

artículo científico publicado en 2012

Third-order dispersion energy from response functions

scientific article published on 01 January 2009

Third-order interactions in symmetry-adapted perturbation theory

artículo científico publicado en 2006

Three-body contribution to the helium interaction potential

artículo científico publicado en 2007

Three-body nonadditive potential for argon with estimated uncertainties and third virial coefficient

artículo científico publicado en 2013

Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers

artículo científico publicado en 2007

Unified treatment of chemical and van der Waals forces via symmetry-adapted perturbation expansion

artículo científico publicado en 2004

Vibration-rotation-tunneling states of the benzene dimer: an ab initio study.

artículo científico publicado en 2010

Water trimer torsional spectrum from accurate ab initio and semiempirical potentials

artículo científico publicado en 2008

Lista de obras de

(HCl)2 and (HF)2 in small helium clusters: quantum solvation of hydrogen-bonded dimers

A comprehensive experimental and theoretical study of H2−CO spectra

A molecular dynamics study of 1,1-diamino-2,2-dinitroethylene (FOX-7) crystal using a symmetry adapted perturbation theory-based intermolecular force field

A new ab initio interaction energy surface and high-resolution spectra of the H2-CO van der Waals complex

A statistically guided grid generation method and its application to intermolecular potential energy surfaces

Ab Initio Extended Hartree-Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms

Ab initio potential energy surface and infrared spectra of H2-CO and D2-CO van der Waals complexes

Ab initio water pair potential with flexible monomers

Absolute measurements of state-to-state rotational energy transfer between CO and H 2 at interstellar temperatures

Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations

All-dimensional H2-CO potential: Validation with fully quantum second virial coefficients.

An accurate analytic representation of the water pair potential

Argon pair potential at basis set and excitation limits

Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces

Automatic Generation of Intermolecular Potential Energy Surfaces

Blind test of density-functional-based methods on intermolecular interaction energies

Collision-induced dipole polarizability of helium dimer from explicitly correlated calculations

Comment on "Communication: Benzene dimer--the free energy landscape" [J. Chem. Phys. 139, 201102 (2013)]

Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energies

Crystal structure prediction for cyclotrimethylene trinitramine (RDX) from first principles.

Density-Fitting Method in Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of Monomers

Determination of structure and properties of molecular crystals from first principles

Dispersion Energy from Local Polarizability Density

Dispersion energy from density-functional theory description of monomers

Dispersionless density functional theory

Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?

Does a pair of methane molecules aggregate in water?

Effects of adiabatic, relativistic, and quantum electrodynamics interactions on the pair potential and thermophysical properties of helium

Effects of monomer flexibility on spectra of N2–HF

Efficient Calculations of Dispersion Energies for Nanoscale Systems from Coupled Density Response Functions

Efficient generation of flexible-monomer intermolecular potential energy surfaces

Experimental and theoretical analysis of low-energy CO + H_2_ inelastic collisions ⬇️

Frequency-dependent polarizability of helium including relativistic effects with nuclear recoil terms. ⬇️

Frozen core and effective core potentials in symmetry-adapted perturbation theory

Full-configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential

Fully quantum calculation of the second and third virial coefficients of water and its isotopologues from ab initio potentials

Geometry-dependent distributed polarizability models for the water molecule

How well can polarization models of pairwise nonadditive forces describe liquid water? ⬇️

Improved interaction energy benchmarks for dimers of biological relevance

Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic pote

Interaction energies of large clusters from many-body expansion

Interaction potential for water dimer from symmetry-adapted perturbation theory based on density functional description of monomers

Interactions in diatomic dimers involving closed-shell metals

Intermolecular potential energy surface and spectra of He-HCl with generalization to other rare gas-hydrogen halide complexes

Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

Is electrostatics sufficient to describe hydrogen-bonding interactions?

Localized overlap algorithm for unexpanded dispersion energies

Methane-water cross second virial coefficient with quantum corrections from an ab initio potential

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

Molecules in confinement in clusters, quantum solvents and matrices: general discussion

Molecules in confinement in liquid solvents: general discussion

Nine questions on energy decomposition analysis

On asymptotic behavior of density functional theory ⬇️

On the elusive twelfth vibrational state of beryllium dimer

On the importance of full-dimensionality in low-energy molecular scattering calculations

On the optimal choice of monomer geometry in calculations of intermolecular interaction energies: Rovibrational spectrum of Ar–HF from two- and three-dimensional potentials

On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes

Onset of Casimir-Polder retardation in a long-range molecular quantum state

Pair Potential with Submillikelvin Uncertainties and Nonadiabatic Treatment of the Halo State of the Helium Dimer

Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data

Path-integral calculation of the second virial coefficient including intramolecular flexibility effects.

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water

Portable parallel implementation of symmetry-adapted perturbation theory code

Potential energy surface and rotational cross sections for methyl formate colliding with helium ⬇️

Potential energy surface and second virial coefficient of methane-water from ab initio calculations

Potential energy surface for cyclotrimethylene trinitramine dimer from symmetry-adapted perturbation theory

Potential energy surface for interactions between two hydrogen molecules

Potential energy surface for the benzene dimer and perturbational analysis of pi-pi interactions

Precise characterisation of isolated molecules: general discussion

Predicting structure of molecular crystals from first principles

Predictions for water clusters from a first-principles two- and three-body force field

Predictions of the properties of water from first principles

Quantum dynamics of isolated molecules: general discussion

Radiative corrections to the polarizability of helium

Relativistic correction to the helium dimer interaction energy