Lista de obras - Rafał Podeszwa - Dominio Público Uruguay

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

Ab initio potential energy surfaces for NH((3)sigma(-))-NH((3)sigma(-)) with analytical long range

scientific article published on 01 December 2009

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

artículo científico publicado en 2016

Comment on "Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions".

artículo científico publicado en 2008

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

artículo científico publicado en 2014

Comment on "Long-Range Repulsion Between Spatially Confined van der Waals Dimers"

artículo científico publicado en 2018

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

artículo científico publicado en 2012

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory

artículo científico publicado en 2014

Correcting long-range electrostatics in DFTB

artículo científico publicado en 2019

Coupled-cluster singles and doubles for extended systems

scientific article published on 01 February 2004

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

Dispersion-Corrected DFT Struggles with Predicting Three-Body Interaction Energies

artículo científico publicado en 2018

Dispersionless density functional theory

artículo científico publicado en 2009

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

artículo científico publicado en 2012

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

artículo científico publicado en 2009

Improved interaction energy benchmarks for dimers of biological relevance

artículo científico publicado en 2010

Interaction energies of large clusters from many-body expansion

scientific article published on 01 December 2011

Interactions in diatomic dimers involving closed-shell metals

scientific article published on 20 November 2007

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

artículo científico publicado en 2010

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

scientific article published on 01 December 2005

Localized overlap algorithm for unexpanded dispersion energies

artículo científico publicado en 2014

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

artículo científico publicado en 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 2006

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

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

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

scientific article published on 01 August 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 2010

Lista de obras de Rafał Podeszwa

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

Ab initio potential energy surfaces for NH((3)sigma(-))-NH((3)sigma(-)) with analytical long range

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

Comment on "Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions".

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

Comment on "Long-Range Repulsion Between Spatially Confined van der Waals Dimers"

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

Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory

Correcting long-range electrostatics in DFTB

Coupled-cluster singles and doubles for extended systems

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

Dispersion-Corrected DFT Struggles with Predicting Three-Body Interaction Energies

Dispersionless density functional theory

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

Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects

Improved interaction energy benchmarks for dimers of biological relevance

Interaction energies of large clusters from many-body expansion

Interactions in diatomic dimers involving closed-shell metals

Interactions of graphene sheets deduced from properties of polycyclic aromatic hydrocarbons

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

Localized overlap algorithm for unexpanded dispersion energies

Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons

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

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

Predicting structure of molecular crystals from first principles

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

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

SAPT codes for calculations of intermolecular interaction energies

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

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

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