Fabijan Pavosevic

Fabijan Pavosevic


Nuclear Electronic Orbital (NEO) Method

fabijan.pavosevic@yale.edu

Ph.D in Chemistry, 2017
Virginia Tech, Blacksburg, VA

MSc in Chemical Engineering, 2009
University of Zagreb, Zagreb, Croatia

Publications

Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework

266. 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

259. 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

255. 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).

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

252. F. Pavošević and S. Hammes-Schiffer, “Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride,” J. Chem. Phys. 150, 161102 (2019).

Molecular vibrational frequencies within the nuclear-electronic orbital framework

250. Y. Yang, P. E. Schneider, T. Culpitt, F. Pavošević, and S. Hammes-Schiffer, “Molecular vibrational frequencies within the nuclear-electronic orbital framework,” J. Phys. Chem. Lett. 10, 1167-1172 (2019).

Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework

246. 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).