Fabijan Pavosevic
Nuclear Electronic Orbital (NEO) Method
Ph.D in Chemistry, 2017
Virginia Tech, Blacksburg, VA
MSc in Chemical Engineering, 2009
University of Zagreb, Zagreb, Croatia
Location
Contact
Sharon Hammes-Schiffer
John Gamble Kirkwood Professor of Chemistry
Sterling Chemistry Lab, Rm 178
Department of Chemistry
Yale University
225 Prospect Street, PO Box 208107
New Haven, CT 06520-8107
Phone: (203) 436-3936
e-mail: sharon.hammes-schiffer@yale.edu
Collaborative Centers
Tags in Publications
[FeFe]-hydrogenase models [NiFe]-hydrogenase models Artificial photosynthesis BLUF catalysis cobalt diglyoxime coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis enzymes Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling Ketosteroid Isomerase kinetic isotope effect Liver alcohol dehydrogenase metal ion molecular dynamics molecular electrocatalysts multicomponent density functional theory Nonadiabatic dynamics nonadiabaticity Nuclear quantum effects nuclear-electronic orbital photoinduced proton-coupled electron transfer protein motion proton relays Proton transfer proton-coupled electron transfer QM/MM reorganization energies ribozyme Soybean lipoxygenase Surface hopping
Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework
/in fabijan, Publications, tanner /by Coraline Tao246. F. Pavošević, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 338-347 (2019).