Explicit dynamical electron− proton correlation in the nuclear− electronic orbital framework C Swalina, MV Pak, A Chakraborty, S Hammes-Schiffer The Journal of Physical Chemistry A 110 (33), 9983-9987, 2006 | 122 | 2006 |
Development of Electron-Proton Density Functionals<? format?> for Multicomponent Density Functional Theory A Chakraborty, MV Pak, S Hammes-Schiffer Physical review letters 101 (15), 153001, 2008 | 117 | 2008 |
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 | 97 | 2017 |
Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions A Chakraborty, MV Pak, S Hammes-Schiffer The Journal of chemical physics 129 (1), 2008 | 90 | 2008 |
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 | 88 | 2017 |
Density functional theory treatment of electron correlation in the nuclear− electronic orbital approach MV Pak, A Chakraborty, S Hammes-Schiffer The Journal of Physical Chemistry A 111 (20), 4522-4526, 2007 | 88 | 2007 |
Alternative formulation of many-body perturbation theory for electron–proton correlation C Swalina, MV Pak, S Hammes-Schiffer Chemical physics letters 404 (4-6), 394-399, 2005 | 88 | 2005 |
Investigation of isotope effects with the nuclear-electronic orbital approach A Reyes, MV Pak, S Hammes-Schiffer The Journal of chemical physics 123 (6), 2005 | 84 | 2005 |
Electron-proton correlation for hydrogen tunneling systems MV Pak, S Hammes-Schiffer Physical review letters 92 (10), 103002, 2004 | 80 | 2004 |
Nuclear-electronic orbital nonorthogonal configuration interaction approach JH Skone, MV Pak, S Hammes-Schiffer The Journal of chemical physics 123 (13), 2005 | 65 | 2005 |
Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions MV Pak, C Swalina, SP Webb, S Hammes-Schiffer Chemical physics 304 (1-2), 227-236, 2004 | 51 | 2004 |
Properties of the exact universal functional in multicomponent density functional theory A Chakraborty, MV Pak, S Hammes-Schiffer The Journal of chemical physics 131 (12), 2009 | 50 | 2009 |
Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method PE Adamson, XF Duan, LW Burggraf, MV Pak, C Swalina, ... The Journal of Physical Chemistry A 112 (6), 1346-1351, 2008 | 49 | 2008 |
Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation A Sirjoosingh, MV Pak, S Hammes-Schiffer The Journal of Chemical Physics 136 (17), 2012 | 46 | 2012 |
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 | 43 | 2015 |
Derivation of an electron–proton correlation functional for multicomponent density functional theory within the nuclear–electronic orbital approach A Sirjoosingh, MV Pak, S Hammes-Schiffer Journal of Chemical Theory and Computation 7 (9), 2689-2693, 2011 | 43 | 2011 |
Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Theoretical formulation A Sirjoosingh, MV Pak, C Swalina, S Hammes-Schiffer The Journal of chemical physics 139 (3), 2013 | 40 | 2013 |
Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems C Swalina, MV Pak, S Hammes-Schiffer The Journal of chemical physics 123 (1), 2005 | 37 | 2005 |
Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach C Ko, MV Pak, C Swalina, S Hammes-Schiffer The Journal of chemical physics 135 (5), 2011 | 32 | 2011 |
Potential energy surfaces for the reaction MV Pak, MS Gordon The Journal of chemical physics 118 (10), 4471-4476, 2003 | 32 | 2003 |