Lista de obras - Konrad Patkowski - Dominio Público Uruguay

Ab Initio Study of Chiral Discrimination in the Glycidol Dimer

artículo científico publicado en 2020

Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.

artículo científico publicado en 2015

Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations

scientific article published on 06 June 2007

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

artículo científico publicado en 2018

An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen

artículo científico publicado en 2015

Argon pair potential at basis set and excitation limits

scientific article published on 01 September 2010

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

artículo científico publicado en 2014

Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach ⬇️

artículo científico publicado el 21 de abril de 2013

Chiral Self Recognition: Interactions in Propylene Oxide Complexes

scientific article published on 30 September 2019

Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

artículo científico publicado en 2020

Dispersionless density functional theory

artículo científico publicado en 2009

Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies

artículo científico publicado en 2021

Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

scientific article published on 03 October 2019

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

artículo científico publicado en 2009

First-order symmetry-adapted perturbation theory for multiplet splittings.

artículo científico publicado en 2018

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

Highly accurate potential energy surface for the He-H2 dimer

artículo científico publicado en 2013

Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C3.

artículo científico publicado en 2014

Improved interaction energy benchmarks for dimers of biological relevance

artículo científico publicado en 2010

Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions

scientific article published on 30 May 2018

Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study

artículo científico publicado en 2012

Interactions in diatomic dimers involving closed-shell metals

scientific article published on 20 November 2007

Interactions of CO2 with cluster models of metal-organic frameworks

artículo científico publicado en 2020

On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet? ⬇️

artículo científico publicado el 21 de julio de 2012

On the elusive twelfth vibrational state of beryllium dimer

artículo científico publicado en 2009

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

artículo científico publicado en 2007

Platinum, gold, and silver standards of intermolecular interaction energy calculations

scientific article published on 01 August 2019

Portable parallel implementation of symmetry-adapted perturbation theory code

artículo científico publicado en 2006

Potential energy surface for interactions between two hydrogen molecules

artículo científico publicado en 2008

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

artículo científico publicado en 2017

Psi4 1.4: Open-source software for high-throughput quantum chemistry

artículo científico publicado en 2020

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

artículo científico publicado en 2018

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

artículo científico publicado en 2016

Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface

artículo científico publicado en 2017

Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation

scientific article published on 01 February 2019

Third-order interactions in symmetry-adapted perturbation theory

artículo científico publicado en 2006

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

artículo científico publicado en 2004

Lista de obras de Konrad Patkowski

Ab Initio Study of Chiral Discrimination in the Glycidol Dimer

Accurate ab initio potential for the krypton dimer and transport properties of the low-density krypton gas.

Accurate pair interaction energies for helium from supermolecular Gaussian geminal calculations

Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen

Argon pair potential at basis set and excitation limits

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

Basis set converged weak interaction energies from conventional and explicitly correlated coupled-cluster approach ⬇️

Chiral Self Recognition: Interactions in Propylene Oxide Complexes

Correction to Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

Dispersionless density functional theory

Efficient Density-Fitted Explicitly Correlated Dispersion and Exchange Dispersion Energies

Explicitly Correlated Dispersion and Exchange Dispersion Energies in Symmetry-Adapted Perturbation Theory

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

First-order symmetry-adapted perturbation theory for multiplet splittings.

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

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

Highly accurate potential energy surface for the He-H2 dimer

Highly correlated electronic structure calculations of the He-C3 van der Waals complex and collision-induced rotational transitions of C3.

Improved interaction energy benchmarks for dimers of biological relevance

Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions

Interactions between Methane and Polycyclic Aromatic Hydrocarbons: A High Accuracy Benchmark Study

Interactions in diatomic dimers involving closed-shell metals

Interactions of CO2 with cluster models of metal-organic frameworks

On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet? ⬇️

On the elusive twelfth vibrational state of beryllium dimer

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

Platinum, gold, and silver standards of intermolecular interaction energy calculations

Portable parallel implementation of symmetry-adapted perturbation theory code

Potential energy surface for interactions between two hydrogen molecules

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

Psi4 1.4: Open-source software for high-throughput quantum chemistry

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Rovibrational line-shape parameters for H2 in He and new H2-He potential energy surface

Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation

Third-order interactions in symmetry-adapted perturbation theory

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