Frequency and time domain nuclear-electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic-protonic double excitations

282. 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

280. 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

275. 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

273. 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

270. 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

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).