| Multicomponent quantum chemistry: Integrating electronic and nuclear quantum effects via the nuclear–electronic orbital method F Pavošević, T Culpitt, S Hammes-Schiffer Chemical reviews 120 (9), 4222-4253, 2020 | 112 | 2020 |
| Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities Y Yang, KR Brorsen, T Culpitt, MV Pak, S Hammes-Schiffer The Journal of Chemical Physics 147 (11), 2017 | 93 | 2017 |
| Multicomponent coupled cluster singles and doubles theory within the nuclear-electronic orbital framework F Pavošević, T Culpitt, S Hammes-Schiffer Journal of chemical theory and computation 15 (1), 338-347, 2018 | 72 | 2018 |
| Multicomponent time-dependent density functional theory: Proton and electron excitation energies Y Yang, T Culpitt, S Hammes-Schiffer The Journal of Physical Chemistry Letters 9 (7), 1765-1770, 2018 | 55 | 2018 |
| Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure T Culpitt, KR Brorsen, S Hammes-Schiffer The Journal of chemical physics 146 (21), 2017 | 46 | 2017 |
| Enhancing the applicability of multicomponent time-dependent density functional theory T Culpitt, Y Yang, F Pavošević, Z Tao, S Hammes-Schiffer The Journal of Chemical Physics 150 (20), 2019 | 33 | 2019 |
| Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 155 (2), 2021 | 30 | 2021 |
| Molecular vibrational frequencies within the nuclear–electronic orbital framework Y Yang, PE Schneider, T Culpitt, F Pavošević, S Hammes-Schiffer The Journal of Physical Chemistry Letters 10 (6), 1167-1172, 2019 | 29 | 2019 |
| Multicomponent density functional theory embedding formulation T Culpitt, KR Brorsen, MV Pak, S Hammes-Schiffer The Journal of Chemical Physics 145 (4), 2016 | 26 | 2016 |
| Analytic calculation of the Berry curvature and diagonal Born–Oppenheimer correction for molecular systems in uniform magnetic fields T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 156 (4), 2022 | 18 | 2022 |
| Ab initio molecular dynamics with screened Lorentz forces. II. Efficient propagators and rovibrational spectra in strong magnetic fields LDM Peters, T Culpitt, L Monzel, EI Tellgren, T Helgaker The Journal of Chemical Physics 155 (2), 2021 | 18 | 2021 |
| Frequency and time domain nuclear–electronic orbital equation-of-motion coupled cluster methods: Combination bands and electronic–protonic double excitations F Pavosevic, Z Tao, T Culpitt, L Zhao, X Li, S Hammes-Schiffer The Journal of Physical Chemistry Letters 11 (15), 6435-6442, 2020 | 18 | 2020 |
| Molecular vibrational frequencies with multiple quantum protons within the nuclear-electronic orbital framework T Culpitt, Y Yang, PE Schneider, F Pavošević, S Hammes-Schiffer Journal of Chemical Theory and Computation 15 (12), 6840-6849, 2019 | 12 | 2019 |
| Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory Y Yang, T Culpitt, Z Tao, S Hammes-Schiffer The Journal of Chemical Physics 149 (8), 2018 | 11 | 2018 |
| Magnetic-translational sum rule and approximate models of the molecular Berry curvature LDM Peters, T Culpitt, EI Tellgren, T Helgaker The Journal of Chemical Physics 157 (13), 2022 | 7 | 2022 |
| Synthesis, crystal structures, and characterization of 4, 5-diaza-9-[4, 5-bis (methylthio)-1, 3-dithiol-2-ylidene]-fluorene (L) metal complexes [(TPyA) MII (L)](SbF6) 2 (MII … T Culpitt, IA Guzei, LC Spencer, A Simonson, JS Miller, MR Wimmer, ... Inorganica Chimica Acta 427, 162-167, 2015 | 5 | 2015 |
| Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field T Culpitt, EI Tellgren, F Pavošević The Journal of Chemical Physics 159 (20), 2023 | 3 | 2023 |
| Molecular vibrations in the presence of velocity-dependent forces EI Tellgren, T Culpitt, LDM Peters, T Helgaker The Journal of Chemical Physics 158 (12), 2023 | 3 | 2023 |
| Time-dependent nuclear-electronic orbital Hartree–Fock theory in a strong uniform magnetic field T Culpitt, LDM Peters, EI Tellgren, T Helgaker The Journal of Chemical Physics 158 (11), 2023 | 3 | 2023 |
| Berry Population Analysis: Atomic Charges from the Berry Curvature in a Magnetic Field LDM Peters, T Culpitt, EI Tellgren, T Helgaker Journal of Chemical Theory and Computation 19 (4), 1231-1242, 2023 | 2 | 2023 |
