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Items: 5

1.

On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods.

Gherib R, Ye L, Ryabinkin IG, Izmaylov AF.

J Chem Phys. 2016 Apr 21;144(15):154103. doi: 10.1063/1.4945817.

PMID:
27389205
2.

Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects.

Gherib R, Ryabinkin IG, Izmaylov AF.

J Chem Theory Comput. 2015 Apr 14;11(4):1375-82. doi: 10.1021/acs.jctc.5b00072.

PMID:
26574349
3.

Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis.

Gherib R, Dokainish HM, Gauld JW.

Int J Mol Sci. 2013 Dec 31;15(1):401-22. doi: 10.3390/ijms15010401. Review.

4.

Insights into the catalytic mechanism of coral allene oxide synthase: a dispersion corrected density functional theory study.

Bushnell EA, Gherib R, Gauld JW.

J Phys Chem B. 2013 Jun 6;117(22):6701-10. doi: 10.1021/jp403405b. Epub 2013 May 29.

PMID:
23676102
5.

An active site water broadens substrate specificity in S-ribosylhomocysteinase (LuxS): a docking, MD, and QM/MM study.

Huang W, Gherib R, Gauld JW.

J Phys Chem B. 2012 Aug 2;116(30):8916-29. doi: 10.1021/jp3049907. Epub 2012 Jul 13.

PMID:
22742766

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