Lista de obras - Lyudmila V. Slipchenko - Dominio Público Uruguay

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

artículo científico publicado en 2012

Accurate first principles model potentials for intermolecular interactions.

artículo científico publicado en 2013

Advances in methods and algorithms in a modern quantum chemistry program package.

artículo científico publicado en 2006

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Atmospheric significance of water clusters and ozone-water complexes

artículo científico publicado en 2013

Benzene-pyridine interactions predicted by the effective fragment potential method.

artículo científico publicado en 2011

Conformationally locked chromophores as models of excited-state proton transfer in fluorescent proteins.

artículo científico publicado en 2012

Crystallization Inhibition Properties of Cellulose Esters and Ethers for a Group of Chemically Diverse Drugs - Experimental and Computational Insight

artículo científico publicado en 2018

Dispersion Interactions in QM/EFP.

artículo científico publicado en 2017

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

artículo científico publicado en 2009

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.

artículo científico publicado en 2017

Effective Fragment Potentials for Flexible Molecules: Transferability of Parameters and Amino Acid Database

artículo científico publicado en 2020

Effective fragment potential method in Q-CHEM: a guide for users and developers.

artículo científico publicado en 2013

Effective fragment potential study of the interaction of DNA bases

artículo científico publicado en 2011

Effects of ethynyl substituents on the electronic structure of cyclobutadiene.

artículo científico publicado en 2012

Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion.

artículo científico publicado en 2006

Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.

artículo científico publicado en 2007

Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

artículo científico publicado en 2014

Evolution of amide stacking in larger γ-peptides: triamide H-bonded cycles

artículo científico publicado en 2011

Exchange-repulsion energy in QM/EFP

scientific article published on 01 September 2018

Excited states of OH-(H₂O)n clusters for n = 1-4: an ab initio study.

artículo científico publicado en 2014

Extension of the Effective Fragment Potential Method to Macromolecules

artículo científico publicado en 2016

FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method

scientific article published on 09 January 2020

Fragmentation methods: a route to accurate calculations on large systems

scientific article published on 26 August 2011

Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange

artículo científico publicado en 2016

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

artículo científico publicado en 2014

Impact of Short-Range Forces on Defect Production from High-Energy Collisions

artículo científico publicado en 2016

Interactions between halide anions and a molecular hydrophobic interface.

artículo científico publicado en 2013

Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water–tert-Butanol Mixtures ⬇️

artículo científico publicado el 28 de febrero de 2012

Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer.

artículo científico publicado en 2009

Introduction: Calculations on Large Systems

artículo científico publicado en 2015

Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.

artículo científico publicado en 2013

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.

artículo científico publicado en 2013

Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.

artículo científico publicado en 2008

Multipole Moments in the Effective Fragment Potential Method

artículo científico publicado en 2017

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

artículo científico publicado en 2010

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

artículo científico publicado en 2013

Phase Behavior of Drug-Hydroxypropyl Methylcellulose Amorphous Solid Dispersions Produced from Various Solvent Systems: Mechanistic Understanding of the Role of Polymer using Experimental and Theoretical Methods

artículo científico publicado en 2018

Polarizable embedding for simulating redox potentials of biomolecules

artículo científico publicado en 2019

Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna-Matthews-Olson Complex

scientific article published on 14 February 2020

Reactivity and structure of the 5-dehydro-m-xylylene anion.

artículo científico publicado en 2004

Recent developments in the general atomic and molecular electronic structure system

scientific article published on 01 April 2020

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

artículo científico publicado en 2021

Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.

artículo científico publicado en 2010

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study ⬇️

artículo científico publicado el 22 de diciembre de 2010

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

artículo científico publicado en 2005

The binding of Ag+ and Au+ to ethene

scientific article published on 01 July 2009

The dispersion interaction between quantum mechanics and effective fragment potential molecules

artículo científico publicado en 2012

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores

artículo científico publicado en 2019

The unusual symmetry of hexafluoro-o-xylene-A microwave spectroscopy and computational study

scientific article published on 01 February 2020

Thermal Isomerizations of Diethynyl Cyclobutadienes and Implications for Fullerene Formation

artículo científico publicado en 2015

Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides.

artículo científico publicado en 2016

Triplet-Triplet Coupling in Chromophore Dimers: Theory and Experiment

scientific article published on 08 August 2018

Vibronic coupling in asymmetric bichromophores: experimental investigation of diphenylmethane-d₅.

artículo científico publicado en 2014

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane

scientific article published on 01 August 2012

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane-d(5).

artículo científico publicado en 2014

Lista de obras de Lyudmila V. Slipchenko

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

Accurate first principles model potentials for intermolecular interactions.

Advances in methods and algorithms in a modern quantum chemistry program package.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Atmospheric significance of water clusters and ozone-water complexes

Benzene-pyridine interactions predicted by the effective fragment potential method.

Conformationally locked chromophores as models of excited-state proton transfer in fluorescent proteins.

Crystallization Inhibition Properties of Cellulose Esters and Ethers for a Group of Chemically Diverse Drugs - Experimental and Computational Insight

Dispersion Interactions in QM/EFP.

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples.

Effective Fragment Potential Method for H-Bonding: How To Obtain Parameters for Nonrigid Fragments.

Effective Fragment Potentials for Flexible Molecules: Transferability of Parameters and Amino Acid Database

Effective fragment potential method in Q-CHEM: a guide for users and developers.

Effective fragment potential study of the interaction of DNA bases

Effects of ethynyl substituents on the electronic structure of cyclobutadiene.

Efficient strategies for accurate calculations of electronic excitation and ionization energies: theory and application to the dehydro-m-xylylene anion.

Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer.

Erratum: Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set

Evolution of amide stacking in larger γ-peptides: triamide H-bonded cycles

Exchange-repulsion energy in QM/EFP

Excited states of OH-(H₂O)n clusters for n = 1-4: an ab initio study.

Extension of the Effective Fragment Potential Method to Macromolecules

FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method

Fragmentation methods: a route to accurate calculations on large systems

Ground-State Charge Transfer: Lithium-Benzene and the Role of Hartree-Fock Exchange

Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.

Impact of Short-Range Forces on Defect Production from High-Energy Collisions

Interactions between halide anions and a molecular hydrophobic interface.

Intermolecular Interactions in Complex Liquids: Effective Fragment Potential Investigation of Water–tert-Butanol Mixtures ⬇️

Intramolecular amide stacking and its competition with hydrogen bonding in a small foldamer.

Introduction: Calculations on Large Systems

Jet-cooled spectroscopy of the α-methylbenzyl radical: probing the state-dependent effects of methyl rocking against a radical site.

LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software library.

Modeling pi-pi interactions with the effective fragment potential method: the benzene dimer and substituents.

Multipole Moments in the Effective Fragment Potential Method

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

Phase Behavior of Drug-Hydroxypropyl Methylcellulose Amorphous Solid Dispersions Produced from Various Solvent Systems: Mechanistic Understanding of the Role of Polymer using Experimental and Theoretical Methods

Polarizable embedding for simulating redox potentials of biomolecules

Predictive First-Principles Modeling of a Photosynthetic Antenna Protein: The Fenna-Matthews-Olson Complex

Reactivity and structure of the 5-dehydro-m-xylylene anion.

Recent developments in the general atomic and molecular electronic structure system

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization.

Solvent Effects on the Electronic Transitions ofp-Nitroaniline: A QM/EFP Study ⬇️

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations.

The binding of Ag+ and Au+ to ethene

The dispersion interaction between quantum mechanics and effective fragment potential molecules

The effects of site asymmetry on near-degenerate state-to-state vibronic mixing in flexible bichromophores

The unusual symmetry of hexafluoro-o-xylene-A microwave spectroscopy and computational study

Thermal Isomerizations of Diethynyl Cyclobutadienes and Implications for Fullerene Formation

Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides.

Triplet-Triplet Coupling in Chromophore Dimers: Theory and Experiment

Vibronic coupling in asymmetric bichromophores: experimental investigation of diphenylmethane-d₅.

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane

Vibronic coupling in asymmetric bichromophores: theory and application to diphenylmethane-d(5).