Gary S. Kedziora

united states air force

H指数:21

被引数:5,123

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荣誉奖项

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Accurate prediction by AlphaFold2 for ligand binding in a reductive dehalogenase and implications for PFAS (per- and polyfluoroalkyl substance) biodegradation

SCIENTIFIC REPORTS

IF3.9

2023-03-118

OAAI

AlphaFold2 models indicate that protein sequence determines both structure and dynamics

SCIENTIFIC REPORTS

IF3.9

2022-06-23104

OAAI

Ab initio molecular dynamics modeling of single polyethylene chains: Scission kinetics and influence of radical under mechanical strain

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-07-083

OAAI

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-04-0662

OAAI

Lischka, Hans; Shepard, Ron; Mueller, Thomas; Szalay, Peter G.; Pitzer, Russell M.; Aquino, Adelia J. A.; Araujo do Nascimento, Mayzza M.; Barbatti, Mario; Belcher, Lachlan T.; Blaudeau, Jean-Philippe; Borges, Itamer; Brozell, Scott R.; Carter, Emily A.; Das, Anita; Gidofalvi, Gergely; Gonzalez, Leticia; Hase, William L.; Kedziora, Gary; Kertesz, Miklos; Kossoski, Fabris; Machado, Francisco B. C.; Matsika, Spiridoula; do Monte, Silmar A.; Nachtigallova, Dana; Nieman, Reed; Oppel, Markus; Parish, Carol A.; Plasser, Felix; Spada, Rene F. K.; Stahlberg, Eric A.; Ventura, Elizete; Yarkony, David R.; Zhang, Zhiyong

Self-trapped holes (small polarons) in ferroelectric KH2PO4 crystals

铁电KH2PO4晶体中的自陷空穴 (小极化子)

Journal of Physics-Condensed Matter

IF2.6

2019-12-1826

PREAI

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2019-12-171

PREAI

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHe(A2Π1/2) ↔ KHe(B2Σ1/2)