Andrew R. Sirjoosingh, Ph.D.
Affiliations: | 2014 | Chemistry | University of Illinois, Urbana-Champaign, Urbana-Champaign, IL |
Area:
theoretical and computational methods for describing chemical reactions in condensed phases and at interfacesGoogle:
"Andrew Sirjoosingh"Parents
Sign in to add mentor| Sharon Hammes-Schiffer | grad student | 2014 | UIUC | |
| (Electron-proton nonadiabaticity: Characterization and development of non-Born-Oppenheimer electronic structure methods.) | ||||
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Publications
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| Brorsen KR, Sirjoosingh A, Pak MV, et al. (2015) Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems. The Journal of Chemical Physics. 142: 214108 |
| Sirjoosingh A, Pak MV, Brorsen KR, et al. (2015) Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach. The Journal of Chemical Physics. 142: 214107 |
| Sirjoosingh A, Pak MV, Swalina C, et al. (2013) Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: applications to positronic molecular systems. The Journal of Chemical Physics. 139: 034103 |
| Sirjoosingh A, Pak MV, Swalina C, et al. (2013) Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: theoretical formulation. The Journal of Chemical Physics. 139: 034102 |
| Sirjoosingh A, Pak MV, Hammes-Schiffer S. (2012) Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation. The Journal of Chemical Physics. 136: 174114 |
| Sirjoosingh A, Hammes-Schiffer S. (2011) Diabatization Schemes for Generating Charge-Localized Electron-Proton Vibronic States in Proton-Coupled Electron Transfer Systems. Journal of Chemical Theory and Computation. 7: 2831-2841 |
| Sirjoosingh A, Pak MV, Hammes-Schiffer S. (2011) Derivation of an Electron-Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear-Electronic Orbital Approach. Journal of Chemical Theory and Computation. 7: 2689-2693 |
| Sirjoosingh A, Hammes-Schiffer S. (2011) Proton-coupled electron transfer versus hydrogen atom transfer: generation of charge-localized diabatic states. The Journal of Physical Chemistry. A. 115: 2367-77 |