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List of works by Alexander A. Voityuk

A simple COSMO-based method for calculation of hydration energies of neutral molecules

scientific article published on 01 August 2019

A simple model for calculating atomic charges in molecules

scientific article published on 01 September 2018

Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model

scientific article published on 01 July 2006

All-Fullerene Electron Donor-Acceptor Conjugates

scientific article published on 22 March 2019

An in silico design for a DNA nanomechanical switch.

scientific article published in October 2010

Are radical cation states delocalized over GG and GGG hole traps in DNA?

scientific article published on 01 June 2005

CASSCF/CAS-PT2 study of hole transfer in stacked DNA nucleobases

scientific article published in May 2006

Can charge transfer in DNA significantly be modulated by varying the pi stack conformation?

scientific article published on 01 October 2009

Charge transfer in DNA: hole charge is confined to a single base pair due to solvation effects

scientific article published on 01 May 2005

Chromophore/DNA interactions: femto- to nanosecond spectroscopy, NMR structure, and electron transfer theory

scientific article published on 29 December 2007

Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study

scientific article published on 9 June 2010

Conformations of poly{G}-poly{C} pi stacks with high hole mobility

scientific article published on 01 January 2008

Cyclo[18]carbon: the smallest all-carbon electron acceptor

scientific article published on 01 January 2020

DNA base pair stacks with high electric conductance: a systematic structural search.

scientific article

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

scientific article published on 20 November 2017

Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA ⬇️

scientific article published on 01 August 2013

Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor-acceptor capped DNA hairpins

scientific article published on 5 August 2011

Electron transfer from aromatic amino acids to guanine and adenine radical cations in pi stacked and T-shaped complexes

scientific article published in April 2010

Electron-hole transfer in G-quadruplexes with different tetrad stacking geometries: a combined QM and MD study

scientific article published on 16 August 2013

Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules

scientific article published on 5 July 2017

Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model ⬇️

scientific article published on April 18, 2012

Electronic coupling mediated by stacked [Thymine-Hg-Thymine] base pairs

scientific article published on 01 October 2006

Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study

scientific article

Electronic couplings in DNA pi-stacks: multistate effects

scientific article published on 01 September 2005

Environmental fluctuations facilitate electron-hole transfer from guanine to adenine in DNA pi stacks.

scientific article published in February 2004

Estimates of electronic coupling for excess electron transfer in DNA.

scientific article published in July 2005

Estimation of electronic coupling in pi-stacked donor-bridge-acceptor systems: correction of the two-state model

scientific article published in February 2006

Excited-state photophysics of an acridine derivative selectively intercalated in duplex DNA.

scientific article

Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study

scientific article published on 01 March 2014

Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results

article published in 1992

Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Fast and accurate calculation of hydration energies of molecules and ions

scientific article published on 29 June 2020

Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents

scientific article published on 12 April 2021

Fragment transition density method to calculate electronic coupling for excitation energy transfer

scientific article published on 01 June 2014

Hole transfer energetics in structurally distorted DNA: the nucleosome core particle

scientific article published on 01 March 2007

How abasic sites impact hole transfer dynamics in GC-rich DNA sequences

scientific article published in 2018

Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li+@C60⊂[10]CPP

scientific article published on 01 September 2019

INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules.

scientific article published on November 2014

In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c.

scientific article

Influence of base stacking geometry on the nature of excited states in G-quadruplexes: a time-dependent DFT study

scientific article published on 25 February 2015

Interaction of Dark Excited States. Comparison of Computational Approaches

scientific article published on 26 December 2014

Iterative Atomic Charge Partitioning of Valence Electron Density

scientific article published on 07 January 2019

Long-range electron transfer in biomolecules. Tunneling or hopping?

scientific article published on 05 October 2011

MS-CASPT2 Study of Hole Transfer in Guanine–Indole Complexes Using the Generalized Mulliken–Hush Method: Effective Two-State Treatment

scientific article published on 03 July 2012

MS-CASPT2 calculation of excess electron transfer in stacked DNA nucleobases

scientific article published on 8 May 2007

Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate.

scientific article published on 26 April 2016

On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model

scientific article published on 10 July 2014

Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT.

scientific article published on 28 August 2008

Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

scientific article published on 17 January 2019

Photoinduced electron transfer and unusual environmental effects in fullerene-Zn-porphyrin-BODIPY triads

scientific article published on 06 November 2019

Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes

scientific article published on 22 September 2020

Pi stack structure and hole transfer couplings in DNA hairpins and DNA. A combined QM/MD study

scientific article published on 13 June 2008

Single Amino Acid Mutation Controls Hole Transfer Dynamics in DNA-Methyltransferase HhaI Complexes

scientific article published on 8 September 2015

Solvent Effects on Donor-Acceptor Couplings in Peptides. A Combined QM and MD Study.

scientific article published on December 2009

Stabilization of radical anion states of nucleobases in DNA.

scientific article published on 5 August 2009

Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids

scientific article published on 30 July 2018

Temperature Effects on Donor-Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study

scientific article published in October 2010

The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes

scientific article published on 25 October 2016

Thermally induced hopping model for long-range triplet excitation energy transfer in DNA.

scientific article published in February 2018

Thermochemistry of Hydrocarbons. Back to Extended Hückel Theory

scientific article published on November 2008

Thermochemistry of Pt-fullerene complexes: semiempirical study

scientific article published in October 2009

Triplet-Triplet Energy Transfer in DNA: A Process that Occurs on the Nanosecond Timescale

scientific article published on 14 January 2011

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