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G. Kedziora · SciRah

Researcher profile · Semantic Scholar

G. Kedziora

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G. Kedziora — researcher profile on SciRah

h-index: 19
Works: 51
Citations: 3,950

Most-cited papers

Advances in methods and algorithms in a modern quantum chemistry program package.
Yi-Han Shao, László Molnár, You-Sun Jung, J. Kussmann +64 more
2006Physical Chemistry, Chemical Physics - PCCP2,190 citations
Semantic Scholar
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
Jing Kong, Christopher A. White, A. I. Krylov, David Sherrill +32 more
2000Journal of Computational Chemistry454 citations
Semantic Scholar
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density
H. Lischka, R. Shepard, R. Pitzer, I. Shavitt +7 more
2001351 citations
Semantic Scholar
AlphaFold2 models indicate that protein sequence determines both structure and dynamics
Haoyang Guo, A. Perminov, Selemon Bekele, G. Kedziora +9 more
2022Scientific Reports229 citations Open access
Semantic Scholar
Vitrimer Transition Temperature Identification: Coupling Various Thermomechanical Methodologies
A. M. Hubbard, Yi-Xin Ren, Dominik Konkolewicz, A. Sarvestani +5 more
202198 citations
Semantic Scholar
Carbon ad-dimer defects in carbon nanotubes.
M. Sternberg, L. Curtiss, D. Gruen, G. Kedziora +3 more
2006Physical Review Letters68 citations
Semantic Scholar
Transesterification in Vitrimer Polymers Using Bifunctional Catalysts: Modeled with Solution-Phase Experimental Rates and Theoretical Analysis of Efficiency and Mechanisms.
Shusil Bhusal, Changjun Oh, Youngjong Kang, V. Varshney +4 more
2021Journal of Physical Chemistry B53 citations
Semantic Scholar
M + Ng potential energy curves including spin-orbit coupling for M = K, Rb, Cs and Ng = He, Ne, Ar.
L. Blank, D. Weeks, G. Kedziora
2012Journal of Chemical Physics49 citations
Semantic Scholar
A SYSTEMATIC AB INITIO INVESTIGATION OF THE OPEN AND RING STRUCTURES OF OZONE
T. Müller, S. Xantheas, H. Dachsel, R. Harrison +4 more
199846 citations
Semantic Scholar
Systematic Study of Absorption Spectra of Donor–Acceptor Azobenzene Mesogenic Structures
Uladzimir A. Hrozhyk, Svetlana V. Serak, N. Tabiryan, Landa Hoke +3 more
200845 citations
Semantic Scholar
Bond breaking in stretched molecules: multi-reference methods versus density functional theory
G. Kedziora, S. Barr, R. Berry, J. Moller +1 more
2016Theoretical Chemistry accounts31 citations
Semantic Scholar
Computation of the binding free energy of peptides to graphene in explicit water.
Corrinne M Welch, Aerial Camden, S. Barr, G. Leuty +2 more
2015Journal of Chemical Physics28 citations Open access
Semantic Scholar
The accuracy of molecular bond lengths computed by multireference electronic structure methods
R. Shepard, G. Kedziora, H. Lischka, I. Shavitt +4 more
200825 citations
Semantic Scholar
THE RELATIVISTIC DIRAC-COULOMB-FOCK EFFECT ON ATOMIZATION ENERGIES
G. Kedziora, J. Pople, Vitaly A. Rassolov, M. Ratner +2 more
199925 citations
Semantic Scholar
Calculating dipole and quadrupole polarizabilities relevant to surface enhanced Raman spectroscopy
G. Kedziora, G. Schatz
199924 citations
Semantic Scholar
Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities
G. Kedziora, I. Shavitt
199722 citations
Semantic Scholar
On comparison of experimental thermochemical data with G3 theory.
L. Curtiss, K. Raghavachari, P. Redfern, G. Kedziora +1 more
200121 citations
Semantic Scholar
Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation
Hao-Bo Guo, V. Varaljay, G. Kedziora, K. Taylor +9 more
2023Scientific Reports20 citations Open access
Semantic Scholar
Reactivity of glutathione with a,-unsaturated ketone flavouring substances
P. Portoghese, G. Kedziora, David L. Larson, B. Bernard +1 more
198920 citations
Semantic Scholar
Hierarchical Assembly of Gold Nanoparticles on Graphene Nanoplatelets by Spontaneous Reduction: Implications for Smart Composites and Biosensing
Yi-Xin Ren, R. Rao, Shusil Bhusal, V. Varshney +5 more
2020ACS Applied Nano Materials18 citations
Semantic Scholar
Bond breaking in epoxy systems: A combined QM/MM approach.
S. Barr, G. Kedziora, A. M. Ecker, J. Moller +2 more
2016Journal of Chemical Physics16 citations Open access
Semantic Scholar
Self-trapped holes (small polarons) in ferroelectric KH2PO4 crystals
T. Dodson, L. Halliburton, G. Kedziora, C. Lenyk +1 more
2019Journal of Physics: Condensed Matter13 citations
Semantic Scholar
Scalar relativistic effects on energies of molecules containing atoms from hydrogen through argon
G. Kedziora, J. Pople, M. Ratner, P. Redfern +1 more
200113 citations
Semantic Scholar
Efficiency and Mechanism of Catalytic Siloxane Exchange in Vitrimer Polymers: Modeling and Density Functional Theory Investigations.
Md. Sherajul Islam, G. Kedziora, Jonghoon Lee, Alex Stafford +4 more
2024Journal of Physical Chemistry A12 citations
Semantic Scholar
High optical nonlinearity of azobenzene liquid crystals for short laser pulses
U. Hrozhyk, S. Serak, N. Tabiryan, L. Hoke +3 more
2008Organic Photonics + Electronics11 citations
Semantic Scholar
Molecular dynamics simulation of two photon-absorbing polyimides: Evidence for the formation of intra- and inter-chain dimers
S. Trohalaki, G. Kedziora, R. Pachter
20129 citations
Semantic Scholar
Peridynamic Modeling of Wrinkling in a Graphene Layer
C. Diyaroglu, Deepak Behera, E. Madenci, Yasemin Kaya +2 more
2019AIAA Scitech 2019 Forum8 citations Open access
Semantic Scholar
The Effect of Water on Electron Transfer through Conductive Oligo(phenylene vinylene) Quinones
N. Lebedev, I. Griva, G. Kedziora, A. Blom +1 more
20107 citations
Semantic Scholar
Anomeric effects in fluoro and trifluoromethyl piperidines: a computational study of conformational preferences and hydration
Nathan D. Erxleben, G. Kedziora, J. Urban
2014Theoretical Chemistry accounts6 citations
Semantic Scholar
Structural Reorganizations Control Intermolecular Conductance and Charge Trapping in Paraquat‐Tetraphenylborate Inverse Photochemical Cell
N. Lebedev, S. Trammell, W. Dressick, G. Kedziora +2 more
2011Photochemistry and Photobiology6 citations
Semantic Scholar
Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain.
G. Kedziora, J. Moller, R. Berry, D. Nepal
2021Journal of Chemical Physics5 citations
Semantic Scholar
Atomistic prediction of plane stress behavior of glassy thermosets
J. Moller, G. Kedziora, S. Barr, T. Breitzman +1 more
20175 citations Open access
Semantic Scholar
On the Role of Oxygen in the Formation of Electron Transmission Channels in Oligo(Phenylene Vinylene) Quinone Molecular Conductance
N. Lebedev, I. Griva, S. Trammell, G. Kedziora +2 more
20105 citations
Semantic Scholar
Observation of two discrete conductivity states in quinone-oligo(phenylene vinylene)
S. Tsoi, I. Griva, S. Trammell, G. Kedziora +2 more
2010Nanotechnology5 citations Open access
Semantic Scholar
Potential energy surfaces for alkali plus noble gas pairs: a systematic comparison
L. Blank, G. Kedziora, D. Weeks
2010LASE4 citations
Semantic Scholar
Counter charge cluster formation in molecular doping of molybdenum disulfide
Jonghoon Lee, G. Kedziora, Nicholas R. Glavin, Anisha Roy
2023Frontiers in Carbon2 citations Open access
Semantic Scholar
Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism.
Lachlan T. Belcher, G. Kedziora, D. Weeks
2019Journal of Chemical Physics2 citations
Semantic Scholar
Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA2Π1/2⇔KHeB2Σ1/2.
Lachlan T. Belcher, Charlton D. Lewis, G. Kedziora, D. Weeks
2019Journal of Chemical Physics2 citations
Semantic Scholar
Prediction of Incipient Nano-Scale Rupture for Thermosets in Plane Stress
J. Moller, S. Barr, T. Breitzman, G. Kedziora +3 more
20162 citations
Semantic Scholar
Optimization and Parallelization of DFT and TDDFT in GAMESS on DoD HPC Machines
M. Lasinski, N. A. Romero, Anthony D. Yau, G. Kedziora +2 more
2008DoD HPCMP Users Group Conference2 citations
Semantic Scholar
Reactivity of glutathione with alpha, beta-unsaturated ketone flavouring substances.
P. Portoghese, G. Kedziora, D. L. Larson, B. Bernard +1 more
1989Food and Chemical Toxicology1 citations
Semantic Scholar
Cluster formation and charge transfer in molecular doping of molybdenum disulfide
Jonghoon Lee, G. Kedziora, Nicholas R. Glavin, A. Roy
2023International Workshop on Thin Films for Electronics, Electro-Optics, Energy and Sensors0 citations
Semantic Scholar
MoS2 Dispersed Epoxy Composite: Influence of Solvent Quality and Surface Chemistry to Local Chemical Network Formation and its Influence on Nanoscale Toughening Mechanism
J. Ryan, R. Wheeler, G. Kedziora, Andrew Sharits +4 more
2018American Society for Composites 20180 citations
Semantic Scholar
Stretching molecules under extreme tensile strain: density functional theory versus multireference methods.
G. Kedziora, S. Barr, R. Berry, J. Moller +1 more
20160 citations
Semantic Scholar
Understanding the Damage of Polymer Matrix Composites by Integrating Chemical, Morphological and Mechanical Properties
D. Nepal, A. M. Ecker, S. Barr, J. Moller +6 more
20150 citations
Semantic Scholar
Potential Energy Surfaces and Derivative Coupling Terms for M + Ng, M = K, Rb, Cs, and Ng = He, Ne, Ar
D. Weeks, Lachlan T. Belcher, L. Blank, G. Kedziora
20110 citations
Semantic Scholar
OPTIMIZATION AND PARALLELIZATION OF GAMESS ON DoD HIGH PERFORMANCE COMPUTING MACHINES
M. Lasinski, N. A. Romero, Anthony D. Yau, G. Kedziora +2 more
20080 citations
Semantic Scholar
MULTIREFERENCE BOND LENGTHS OF SMALL MOLECULES: COMPARISON TO SINGLE-REFERENCE METHODS AND EXPERIMENT
R. Shepard, G. Kedziora
20080 citations
Semantic Scholar
Air Force Institute of Technology
A. Scholar, KHe B2ς, Lachlan T. Belcher, Charlton D. Lewis +2 more
20050 citations
Semantic Scholar
The graphical unitary group approach to configuration interaction calculations: an application to the dipole moment and potential energy surface of the water molecule /
G. Kedziora
19940 citations
Semantic Scholar

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