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rami gharib
(1 results)?
On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra.
J Phys Chem A. 2022 Jun 23;126(24):3947-3956. doi: 10.1021/acs.jpca.2c02219. Epub 2022 Jun 8.
J Phys Chem A. 2022.
PMID: 35675416
On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods.
Gherib R, Ye L, Ryabinkin IG, Izmaylov AF.
Gherib R, et al.
J Chem Phys. 2016 Apr 21;144(15):154103. doi: 10.1063/1.4945817.
J Chem Phys. 2016.
PMID: 27389205
Item in Clipboard
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.
Gherib R, et al.
J Chem Theory Comput. 2015 Apr 14;11(4):1375-82. doi: 10.1021/acs.jctc.5b00072.
J Chem Theory Comput. 2015.
PMID: 26574349
Item in Clipboard
Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis.
Gherib R, Dokainish HM, Gauld JW.
Gherib R, et al.
Int J Mol Sci. 2013 Dec 31;15(1):401-22. doi: 10.3390/ijms15010401.
Int J Mol Sci. 2013.
PMID: 24384841
Free PMC article.
Review.
Item in Clipboard
Insights into the catalytic mechanism of coral allene oxide synthase: a dispersion corrected density functional theory study.
Bushnell EA, Gherib R, Gauld JW.
Bushnell EA, et al. Among authors: gherib r.
J Phys Chem B. 2013 Jun 6;117(22):6701-10. doi: 10.1021/jp403405b. Epub 2013 May 29.
J Phys Chem B. 2013.
PMID: 23676102
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An active site water broadens substrate specificity in S-ribosylhomocysteinase (LuxS): a docking, MD, and QM/MM study.
Huang W, Gherib R, Gauld JW.
Huang W, et al. Among authors: gherib r.
J Phys Chem B. 2012 Aug 2;116(30):8916-29. doi: 10.1021/jp3049907. Epub 2012 Jul 13.
J Phys Chem B. 2012.
PMID: 22742766
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