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 BLUF catalysis coupled motions Density functional theory treatment Dihydrofolate reductase DNA DNA polymerase electron transfer Electron-proton correlation electrostatics enzyme catalysis Escherichia coli Hartree-Fock HDV ribozyme hydride transfer hydrogen atom transfer hydrogen bonding hydrogen evolution hydrogen tunneling inverted region behavior 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 solvent dynamics Soybean lipoxygenase Surface hopping Vibrational analysis
Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons
/in coraline, fabijan, Publications /by Coraline Tao298. F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles with density fitting: Protonated water tetramers with quantized protons,” J. Phys. Chem. Lett. 12, 1631-1637 (2021).
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian
/in coraline, fabijan, patrick, Publications /by Coraline Tao297. P. E. Schneider, Z. Tao, F. Pavošević, E. Epifanovsky, X. Feng, and S. Hammes-Schiffer, “Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian,” J. Chem. Phys. 154, 054108 (2021).
Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations
/in coraline, fabijan, tanner /by Coraline Tao282. F. Pavošević, Z. Tao, T. Culpitt, L. Zhao, X. Li, and S. Hammes-Schiffer, “Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations,” J. Phys. Chem. Lett. 11, 6435-6442 (2020).
Development of nuclear basis sets for multicomponent quantum chemistry methods
/in fabijan, Publications, qi /by Coraline Tao280. Q. Yu, F. Pavošević, and S. Hammes-Schiffer, “Development of nuclear basis sets for multicomponent quantum chemistry methods,” J. Chem. Phys. 152, 244123 (2020).
Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation
/in coraline, fabijan, Publications /by Coraline Tao275. L. Zhao, Z. Tao, F. Pavošević, A. Wildman, S. Hammes-Schiffer, and X. Li, “Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation,” J. Phys. Chem. Lett. 11, 4052-4058 (2020).
Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method
/in fabijan, Publications, tanner /by Coraline Tao273. F.Pavošević, T. Culpitt, and S. Hammes-Schiffer, “Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear-electronic orbital method,” Chem. Rev. 120, 4222-4253 (2020).
Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost
/in ben, fabijan, Publications /by Coraline Tao270. F. Pavošević, B. J. G. Rousseau, and S. Hammes-Schiffer, “Multicomponent orbital-optimized perturbation theory methods: Approaching coupled cluster accuracy at lower cost,” J. Phys. Chem. Lett. 11, 1578-1583 (2020).
Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework
/in fabijan, patrick, Publications, tanner /by Coraline Tao266. T. Culpitt, Y. Yang, P. E. Schneider, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework,” J. Chem. Theory Comput. 15, 6840-6849 (2019).
Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies
/in fabijan, Publications /by Coraline Tao259. F. Pavošević and S. Hammes-Schiffer, “Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies,” J. Chem. Phys. 151, 074104 (2019).
Enhancing the applicability of multicomponent time-dependent density functional theory
/in coraline, fabijan, Publications, tanner, yang /by Coraline Tao255. T. Culpitt, Y. Yang, F. Pavošević, Z. Tao, and S. Hammes-Schiffer, “Enhancing the applicability of multicomponent time-dependent density functional theory,” J. Chem. Phys. 150, 201101 (2019).