Lista de obras - Tatiana Korona - Dominio Público Uruguay

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

artículo científico publicado en 2016

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

scientific article published on 04 October 2012

Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage

artículo científico publicado en 2016

Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in the Presence of Water Molecules-Theoretical Study

scientific article published on 25 April 2019

Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

artículo científico publicado en 2008

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

artículo científico publicado en 2009

Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations

artículo científico publicado en 2014

First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

artículo científico publicado en 2008

How Many Ligands Can Be Bound by Magnesium-Porphyrin? A Symmetry-Adapted Perturbation Theory Study

scientific article published on 20 July 2012

Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride

artículo científico publicado en 2020

Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

article

Interaction of Boron-Nitrogen Doped Benzene Isomers with Water

artículo científico publicado en 2016

Interaction of Non-polarizable Cations with Azaborine Isomers and Their Mono-Substituted Derivatives: Position, Induction, and Non-Classical Effects Matter

scientific article published on 16 October 2018

Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies

artículo científico publicado en 2019

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

artículo científico publicado en 2014

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

artículo científico publicado en 2015

Local CC2 electronic excitation energies for large molecules with density fitting

artículo científico publicado en 2006

Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties

artículo científico publicado en 2010

Local treatment of electron excitations in the EOM-CCSD method

On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C(60) fullerene with a rare gas atom

scientific article published on 03 November 2010

On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition - the case of popular drug molecules interacting with chiral phases

scientific article published on 07 October 2019

On the role of higher-order correlation effects on the induction interactions between closed-shell molecules

artículo científico publicado en 2007

One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory

artículo científico publicado en 2006

Polyazomethine as a component of solar cells-theoretical and optical study

artículo científico publicado en 2015

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

artículo científico publicado en 2008

Small Molecules in C60 and C70: Which Complexes Could Be Stabilized?

artículo científico publicado en 2011

Structure and Energetics of Complexes of B12N12 with Hydrogen Halides-SAPT(DFT) and MP2 Study

artículo científico publicado en 2015

Substituent effects in the so-called cationπ interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeleton

artículo científico publicado en 2019

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60.

artículo científico publicado en 2009

The Molpro quantum chemistry package

scientific article published on 01 April 2020

The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities

Theoretical spectroscopy of the calcium dimer in the A 1Sigma(u)+, c3Pi(u), and a3Sigma(u)+ manifolds: an ab initio nonadiabatic treatment

artículo científico publicado en 2006

Theoretical studies of potential energy surface and bound states of the strongly bound He(1S)-BeO (1Σ+) complex

scientific article published on 11 July 2013

Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting

artículo científico publicado en 2007

Two-particle density matrix cumulant of coupled cluster theory

artículo científico publicado en 2008

XCC2—a new coupled cluster model for the second-order polarization propagator ⬇️

artículo científico publicado el 15 de octubre de 2010

Lista de obras de Tatiana Korona

A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials

Carbon Nanotube Container: Complexes of C50H10 with Small Molecules

Chiral recognition by fullerenes: CHFClBr enantiomers in the C82 cage

Dimerization Behavior of Methyl Chlorophyllide a as the Model of Chlorophyll a in the Presence of Water Molecules-Theoretical Study

Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory

Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation

Excited electronic states of thiophene: high resolution photoabsorption Fourier transform spectroscopy and ab initio calculations

First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants

How Many Ligands Can Be Bound by Magnesium-Porphyrin? A Symmetry-Adapted Perturbation Theory Study

Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride

Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

Interaction of Boron-Nitrogen Doped Benzene Isomers with Water

Interaction of Non-polarizable Cations with Azaborine Isomers and Their Mono-Substituted Derivatives: Position, Induction, and Non-Classical Effects Matter

Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studies

Intermolecular symmetry-adapted perturbation theory study of large organic complexes

Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules study

Local CC2 electronic excitation energies for large molecules with density fitting

Local CC2 response method for triplet states based on Laplace transform: excitation energies and first-order properties

Local treatment of electron excitations in the EOM-CCSD method

On the accuracy of DFT-SAPT, MP2, SCS-MP2, MP2C, and DFT+Disp methods for the interaction energies of endohedral complexes of the C(60) fullerene with a rare gas atom

On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition - the case of popular drug molecules interacting with chiral phases

On the role of higher-order correlation effects on the induction interactions between closed-shell molecules

One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory

Polyazomethine as a component of solar cells-theoretical and optical study

Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants

Small Molecules in C60 and C70: Which Complexes Could Be Stabilized?

Structure and Energetics of Complexes of B12N12 with Hydrogen Halides-SAPT(DFT) and MP2 Study

Substituent effects in the so-called cationπ interaction of benzene and its boron-nitrogen doped analogues: overlooked role of σ-skeleton

Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60.

The Molpro quantum chemistry package

The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities

Theoretical spectroscopy of the calcium dimer in the A 1Sigma(u)+, c3Pi(u), and a3Sigma(u)+ manifolds: an ab initio nonadiabatic treatment

Theoretical studies of potential energy surface and bound states of the strongly bound He(1S)-BeO (1Σ+) complex

Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting

Two-particle density matrix cumulant of coupled cluster theory

XCC2—a new coupled cluster model for the second-order polarization propagator ⬇️