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List of works by 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.

scientific article published on 20 July 2012

Accurate first principles model potentials for intermolecular interactions.

scientific article published on January 2013

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

scientific article

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

article

Atmospheric significance of water clusters and ozone-water complexes

scientific article published on 26 September 2013

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

scientific article published on 19 April 2011

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

scientific article published on 20 March 2012

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

scientific article published on 12 November 2018

Dispersion Interactions in QM/EFP.

scientific article

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

scientific article published in January 2009

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

scientific article published on 06 June 2017

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

scientific article published on 25 November 2020

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

scientific article

Effective fragment potential study of the interaction of DNA bases

scientific article published on 30 August 2011

Effects of ethynyl substituents on the electronic structure of cyclobutadiene.

scientific article published on 12 March 2012

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

scientific article published in January 2006

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

scientific article published in January 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

scientific article published on 7 August 2014

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

scientific article published on 08 November 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.

scientific article

Extension of the Effective Fragment Potential Method to Macromolecules

scientific article published on 17 June 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

scientific article published on 07 October 2016

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

scientific article

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

scientific article published on 23 May 2016

Interactions between halide anions and a molecular hydrophobic interface.

scientific article published in January 2013

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

scientific article published on February 28, 2012

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

scientific article

Introduction: Calculations on Large Systems

scientific article published on 01 June 2015

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

scientific article

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

scientific article

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

scientific article published on 14 May 2008

Multipole Moments in the Effective Fragment Potential Method

scientific article published on 17 February 2017

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

scientific article published on 10 November 2010

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

scientific article published in February 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

scientific article published on 02 July 2018

Polarizable embedding for simulating redox potentials of biomolecules

scientific article published on 01 June 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.

scientific article

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

scientific article published on 28 August 2021

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

scientific article published in August 2010

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

scientific article published on December 22, 2010

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

scientific article

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

scientific article published on 01 June 2012

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

scientific article published on 01 August 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

scientific article published on 28 October 2015

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

scientific article published on 7 April 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.

scientific article published in August 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).

scientific article published in October 2014

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