Lista de obras - Rika Kobayashi - Dominio Público Uruguay

A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent.

artículo científico publicado en 2013

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

A new fundamental type of conformational isomerism

artículo científico publicado en 2018

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets

artículo científico publicado en 2016

Application of the Systematic Molecular Fragmentation by Annihilation Method to Ab Initio NMR Chemical Shift Calculations

scientific article published on 13 November 2018

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

Assignment of the Q-bands of the chlorophylls: coherence loss via Qx - Qy mixing.

artículo científico publicado en 2013

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

article published in 1993

Comparison of the Brueckner and coupled‐cluster approaches to electron correlation

Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na+, Mg2+, Ca2+, and Zn2+ Ions with the Tautomers of Cytosine ⬇️

artículo científico publicado el 4 de mayo de 2012

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

artículo científico publicado en 2006

Feature Engineering for Materials Chemistry-Does Size Matter?

scientific article published on 20 February 2019

First hyperpolarizability of polymethineimine with long-range corrected functionals

article by Denis Jacquemin et al published 21 May 2007 in Journal of Chemical Physics

Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature.

artículo científico publicado en 2014

Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach

artículo científico publicado en 2016

Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

NWChem: Past, present, and future

artículo científico publicado en 2020

Publisher Correction: A new fundamental type of conformational isomerism

artículo científico publicado en 2018

Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning

artículo científico publicado en 2019

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP.

artículo científico publicado en 2010

Systematic Study of Locally Dense Basis Sets for NMR Shielding Constants

scientific article published on 01 January 2014

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The effect of descriptor choice in machine learning models for ionic liquid melting point prediction

artículo científico publicado en 2020

Theoretical studies on the stability of molecular platinum catalysts for hydrogen production

scientific article published on 23 July 2009

Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

artículo científico publicado en 2018

Lista de obras de Rika Kobayashi

A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent.

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

A new fundamental type of conformational isomerism

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets

Application of the Systematic Molecular Fragmentation by Annihilation Method to Ab Initio NMR Chemical Shift Calculations

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

Assignment of the Q-bands of the chlorophylls: coherence loss via Qx - Qy mixing.

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

Comparison of the Brueckner and coupled‐cluster approaches to electron correlation

Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na+, Mg2+, Ca2+, and Zn2+ Ions with the Tautomers of Cytosine ⬇️

Density Functional Theory for Charge Transfer: The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

Feature Engineering for Materials Chemistry-Does Size Matter?

First hyperpolarizability of polymethineimine with long-range corrected functionals

Formation of water-chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature.

Microsolvation within the Systematic Molecular Fragmentation by Annihilation Approach

Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

NWChem: Past, present, and future

Publisher Correction: A new fundamental type of conformational isomerism

Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning

Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP.

Systematic Study of Locally Dense Basis Sets for NMR Shielding Constants

The Dalton quantum chemistry program system

The effect of descriptor choice in machine learning models for ionic liquid melting point prediction

Theoretical studies on the stability of molecular platinum catalysts for hydrogen production

Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.