| Fully analytic energy gradient in the fragment molecular orbital method T Nagata, K Brorsen, DG Fedorov, K Kitaura, MS Gordon The Journal of chemical physics 134 (12), 2011 | 120 | 2011 |
| Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries KR Brorsen, Y Yang, S Hammes-Schiffer The Journal of Physical Chemistry Letters 8 (15), 3488-3493, 2017 | 109 | 2017 |
| 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 | 104 | 2017 |
| Efficient and accurate fragmentation methods SR Pruitt, C Bertoni, KR Brorsen, MS Gordon Accounts of chemical research 47 (9), 2786-2794, 2014 | 93 | 2014 |
| Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated? KR Brorsen, Y Yang, MV Pak, S Hammes-Schiffer The journal of physical chemistry letters 8 (9), 2076-2081, 2017 | 92 | 2017 |
| Fragment molecular orbital molecular dynamics with the fully analytic energy gradient KR Brorsen, N Minezawa, F Xu, TL Windus, MS Gordon Journal of chemical theory and computation 8 (12), 5008-5012, 2012 | 64 | 2012 |
| 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 |
| Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach A Sirjoosingh, MV Pak, KR Brorsen, S Hammes-Schiffer The Journal of chemical physics 142 (21), 2015 | 44 | 2015 |
| Analytic gradient for density functional theory based on the fragment molecular orbital method KR Brorsen, F Zahariev, H Nakata, DG Fedorov, MS Gordon Journal of Chemical Theory and Computation 10 (12), 5297-5307, 2014 | 43 | 2014 |
| Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory KR Brorsen, PE Schneider, S Hammes-Schiffer The Journal of Chemical Physics 149 (4), 2018 | 39 | 2018 |
| Quantifying multireference character in multicomponent systems with heat-bath configuration interaction KR Brorsen Journal of Chemical Theory and Computation 16 (4), 2379-2388, 2020 | 32 | 2020 |
| Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems KR Brorsen, A Sirjoosingh, MV Pak, S Hammes-Schiffer The Journal of chemical physics 142 (21), 2015 | 30 | 2015 |
| 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 |
| Multicomponent CASSCF revisited: Large active spaces are needed for qualitatively accurate protonic densities OJ Fajen, KR Brorsen Journal of Chemical Theory and Computation 17 (2), 965-974, 2021 | 23 | 2021 |
| Ab initio investigation of the aqueous solvation of the nitrate ion SR Pruitt, KR Brorsen, MS Gordon Physical Chemistry Chemical Physics 17 (40), 27027-27034, 2015 | 21 | 2015 |
| Reproducing global potential energy surfaces with continuous-filter convolutional neural networks KR Brorsen The Journal of Chemical Physics 150 (20), 2019 | 20 | 2019 |
| Calculation of positron binding energies and electron–positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree–Fock method in the nuclear … KR Brorsen, MV Pak, S Hammes-Schiffer The Journal of Physical Chemistry A 121 (2), 515-522, 2017 | 19 | 2017 |
| Vibrational adaptive sampling configuration interaction E Lesko, M Ardiansyah, KR Brorsen The Journal of Chemical Physics 151 (16), 2019 | 18 | 2019 |
| Separation of electron–electron and electron–proton correlation in multicomponent orbital-optimized perturbation theory OJ Fajen, KR Brorsen The Journal of Chemical Physics 152 (19), 2020 | 16 | 2020 |
| The melting temperature of liquid water with the effective fragment potential KR Brorsen, SY Willow, SS Xantheas, MS Gordon The journal of physical chemistry letters 6 (18), 3555-3559, 2015 | 14 | 2015 |
