Andriy Kovalenko

Andriy Kovalenko

orcid

Research Focus & Metrics

Academic Career Length

31Years (1996-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 February 2010 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
TLTyler Luchko
Tyler Luchko
SGSergey Gusarov
Sergey Gusarov
DRDaniel R. Roe
Daniel R. Roe
CSCarlos Simmerling
Carlos Simmerling
DCDavid A. Case
David A. Case
AKAndriy Kovalenko
Andriy Kovalenko

20 January 2012 in Energy & Fuels
Verified
Journal Article
Closed access
LCLeonardo M. da Costa
Leonardo M. da Costa
SSStanislav R. Stoyanov
Stanislav R. Stoyanov
SGSergey Gusarov
Sergey Gusarov
XTXiaoli Tan
Xiaoli Tan
MGMurray R. Gray
Murray R. Gray
AKAndriy Kovalenko
Andriy Kovalenko

11 July 2011 in Physical Review B
Verified
Journal Article
Closed access
PDF file
BPBhalchandra S. Pujari
Bhalchandra S. Pujari
SGSergey Gusarov
Sergey Gusarov
MBMichael Brett
Michael Brett
AKAndriy Kovalenko
Andriy Kovalenko
Hydrogenation has proven to be an effective tool to open the band gap of graphene. In the present density functional study, we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect band gap of 1.35 eV, which is in between the gapless graphene and wide band-gap graphane and surprisingly close to silicon. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding-energy analysis confirms that such a single-sided hydrogenation leads to energetically stable material, making it a promising candidate as an organic semiconductor.

21 December 2010 in The Journal of Physical Chemistry B
Verified
Journal Article
Closed access
MSMartin C. Stumpe
Martin C. Stumpe
NBNikolay Blinov
Nikolay Blinov
David Scott WishartDavid Scott Wishart
David Scott Wishart
AKAndriy Kovalenko
Andriy Kovalenko
VPVijay S. Pande
Vijay S. Pande

24 December 2014 in The Journal of Physical Chemistry Letters
Verified
Journal Article
Open access
RSRodrigo L. Silveira
Rodrigo L. Silveira
SSStanislav Stoyanov
Stanislav Stoyanov
SGSergey Gusarov
Sergey Gusarov
MSMunir S Skaf
Munir S Skaf
AKAndriy Kovalenko
Andriy Kovalenko
Plant biomass recalcitrance, a major obstacle to achieving sustainable production of second generation biofuels, arises mainly from the amorphous cell-wall matrix containing lignin and hemicellulose assembled into a complex supramolecular network that coats the cellulose fibrils. We employed the statistical-mechanical, 3D reference interaction site model with the Kovalenko–Hirata closure approximation (or 3D-RISM-KH molecular theory of solvation) to reveal the supramolecular interactions in this network and provide molecular-level insight into the effective lignin–lignin and lignin–hemicellulose thermodynamic interactions. We found that such interactions are hydrophobic and entropy-driven, and arise from the expelling of water from the mutual interaction surfaces. The molecular origin of these interactions is carbohydrate−π and π–π stacking forces, whose strengths are dependent on the lignin chemical composition. Methoxy substituents in the phenyl groups of lignin promote substantial entropic stabilization of the ligno-hemicellulosic matrix. Our results provide a detailed molecular view of the fundamental interactions within the secondary plant cell walls that lead to recalcitrance.

1 January 2007 in Biophysical Journal
Verified
Journal Article
Closed access
PDPiotr Drabik
Piotr Drabik
SGSergey Gusarov
Sergey Gusarov
AKAndriy Kovalenko
Andriy Kovalenko