| Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states A Sirjoosingh, S Hammes-Schiffer The Journal of Physical Chemistry A 115 (11), 2367-2377, 2011 | 175 | 2011 |
| Grand-canonical Monte Carlo and molecular-dynamics simulations of carbon-dioxide and carbon-monoxide adsorption in zeolitic imidazolate framework materials A Sirjoosingh, S Alavi, TK Woo The Journal of Physical Chemistry C 114 (5), 2171-2178, 2010 | 98 | 2010 |
| Diabatization schemes for generating charge-localized electron–proton vibronic states in proton-coupled electron transfer systems A Sirjoosingh, S Hammes-Schiffer Journal of chemical theory and computation 7 (9), 2831-2841, 2011 | 46 | 2011 |
| 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), 174114, 2012 | 45 | 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), 214107, 2015 | 43 | 2015 |
| A catalytically driven organometallic molecular motor RA Pavlick, KK Dey, A Sirjoosingh, A Benesi, A Sen Nanoscale 5 (4), 1301-1304, 2013 | 42 | 2013 |
| 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 | 42 | 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), 034102, 2013 | 39 | 2013 |
| Molecular dynamics simulations of equilibrium and transport properties of amino acid-based room temperature ionic liquids A Sirjoosingh, S Alavi, TK Woo The Journal of Physical Chemistry B 113 (23), 8103-8113, 2009 | 38 | 2009 |
| 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), 214108, 2015 | 29 | 2015 |
| Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems A Sirjoosingh, MV Pak, C Swalina, S Hammes-Schiffer The Journal of chemical physics 139 (3), 034103, 2013 | 28 | 2013 |
| Hydrogen Adsorption and Diffusion in p‐tert‐Butylcalix [4] arene: An Experimental and Molecular Simulation Study S Alavi, TK Woo, A Sirjoosingh, S Lang, I Moudrakovski, JA Ripmeester Chemistry–A European Journal 16 (38), 11689-11696, 2010 | 25 | 2010 |
| Electron-proton nonadiabaticity: characterization and development of non-Born-Oppenheimer electronic structure methods A Sirjoosingh University of Illinois at Urbana-Champaign, 2014 | | 2014 |
