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Michael V. Pak, Ph.D. - Publications

Affiliations: 
2002 Iowa State University, Ames, IA, United States 
Area:
Quantum Theory
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37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Scheppe AD, Pak MV. Perturbing finite temperature multicomponent DFT 1D Kohn-Sham systems: Peierls gap & Kohn anomaly. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 36. PMID 37921113 DOI: 10.1088/1361-648X/ad08eb  0.389
2017 Yang Y, Brorsen KR, Culpitt T, Pak MV, Hammes-Schiffer S. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities. The Journal of Chemical Physics. 147: 114113. PMID 28938833 DOI: 10.1063/1.4996038  0.757
2017 Brorsen KR, Yang Y, Pak MV, Hammes-Schiffer S. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated? The Journal of Physical Chemistry Letters. PMID 28421759 DOI: 10.1021/Acs.Jpclett.7B00774  0.715
2016 Brorsen KR, Pak MV, Hammes-Schiffer S. Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework. The Journal of Physical Chemistry. A. PMID 28001073 DOI: 10.1021/Acs.Jpca.6B10124  0.724
2016 Culpitt T, Brorsen KR, Pak MV, Hammes-Schiffer S. Multicomponent density functional theory embedding formulation. The Journal of Chemical Physics. 145: 044106. PMID 27475347 DOI: 10.1063/1.4958952  0.765
2015 Brorsen KR, Sirjoosingh A, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems. The Journal of Chemical Physics. 142: 214108. PMID 26049480 DOI: 10.1063/1.4921304  0.76
2015 Sirjoosingh A, Pak MV, Brorsen KR, Hammes-Schiffer S. Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach. The Journal of Chemical Physics. 142: 214107. PMID 26049479 DOI: 10.1063/1.4921303  0.758
2013 Sirjoosingh A, Pak MV, Swalina C, Hammes-Schiffer S. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: applications to positronic molecular systems. The Journal of Chemical Physics. 139: 034103. PMID 23883006 DOI: 10.1063/1.4812259  0.632
2013 Sirjoosingh A, Pak MV, Swalina C, Hammes-Schiffer S. Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: theoretical formulation. The Journal of Chemical Physics. 139: 034102. PMID 23883005 DOI: 10.1063/1.4812257  0.628
2012 Sirjoosingh A, Pak MV, Hammes-Schiffer S. Multicomponent density functional theory study of the interplay between electron-electron and electron-proton correlation. The Journal of Chemical Physics. 136: 174114. PMID 22583217 DOI: 10.1063/1.4709609  0.634
2012 Swalina C, Pak MV, Hammes-Schiffer S. Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework. The Journal of Chemical Physics. 136: 164105. PMID 22559468 DOI: 10.1063/1.4704124  0.642
2012 Pak MV, Chakraborty A, Hammes-Schiffer S. Correction to “Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear-Electronic Orbital Method” The Journal of Physical Chemistry A. 116: 11781-11781. DOI: 10.1021/Jp3107765  0.5
2011 Sirjoosingh A, Pak MV, Hammes-Schiffer S. 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. PMID 26605461 DOI: 10.1021/Ct200473R  0.632
2011 Ko C, Pak MV, Swalina C, Hammes-Schiffer S. Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach. The Journal of Chemical Physics. 135: 054106. PMID 21823689 DOI: 10.1063/1.3611054  0.566
2011 Chakraborty A, Pak MV, Hammes-Schiffer S. Erratum: Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory [Phys. Rev. Lett.101, 153001 (2008)] Physical Review Letters. 106. DOI: 10.1103/Physrevlett.106.169902  0.489
2011 Chakraborty A, Pak MV, Hammes-Schiffer S. Erratum: “Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions” [J. Chem. Phys. 129, 014101 (2008)] The Journal of Chemical Physics. 134: 079902. DOI: 10.1063/1.3555041  0.563
2011 Sirjoosingh A, Pak MV, Hammes-Schiffer S. 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. DOI: 10.1021/ct200473r  0.613
2010 Auer B, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital method within the fragment molecular orbital approach Journal of Physical Chemistry C. 114: 5582-5588. DOI: 10.1021/Jp907193G  0.563
2009 Chakraborty A, Pak MV, Hammes-Schiffer S. Properties of the exact universal functional in multicomponent density functional theory. The Journal of Chemical Physics. 131: 124115. PMID 19791860 DOI: 10.1063/1.3236844  0.512
2009 Pak MV, Chakraborty A, Hammes-Schiffer S. Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method. The Journal of Physical Chemistry. A. 113: 4004-8. PMID 19281179 DOI: 10.1021/Jp810410Y  0.581
2008 Chakraborty A, Pak MV, Hammes-Schiffer S. Development of electron-proton density functionals for multicomponent density functional theory. Physical Review Letters. 101: 153001. PMID 18999594 DOI: 10.1103/Physrevlett.101.153001  0.613
2008 Chakraborty A, Pak MV, Hammes-Schiffer S. Inclusion of explicit electron-proton correlation in the nuclear-electronic orbital approach using Gaussian-type geminal functions. The Journal of Chemical Physics. 129: 014101. PMID 18624464 DOI: 10.1063/1.2943144  0.66
2008 Adamson PE, Duan XF, Burggraf LW, Pak MV, Swalina C, Hammes-Schiffer S. Modeling positrons in molecular electronic structure calculations with the nuclear-electronic orbital method. The Journal of Physical Chemistry. A. 112: 1346-51. PMID 18215029 DOI: 10.1021/Jp7098015  0.75
2008 Skone JH, Pak MV, Hammes-Schiffer S. Erratum: “Nuclear-electronic orbital nonorthogonal configuration interaction approach” [J. Chem. Phys. 123, 134108 (2005)] The Journal of Chemical Physics. 128: 229903. DOI: 10.1063/1.2938384  0.462
2007 Pak MV, Chakraborty A, Hammes-Schiffer S. Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach. The Journal of Physical Chemistry. A. 111: 4522-6. PMID 17441701 DOI: 10.1021/Jp0704463  0.646
2006 Swalina C, Pak MV, Chakraborty A, Hammes-Schiffer S. Explicit dynamical electron-proton correlation in the nuclear-electronic orbital framework. The Journal of Physical Chemistry. A. 110: 9983-7. PMID 16913669 DOI: 10.1021/Jp0634297  0.646
2005 Skone JH, Pak MV, Hammes-Schiffer S. Nuclear-electronic orbital nonorthogonal configuration interaction approach. The Journal of Chemical Physics. 123: 134108. PMID 16223276 DOI: 10.1063/1.2039727  0.567
2005 Reyes A, Pak MV, Hammes-Schiffer S. Investigation of isotope effects with the nuclear-electronic orbital approach. The Journal of Chemical Physics. 123: 64104. PMID 16122297 DOI: 10.1063/1.1990116  0.459
2005 Swalina C, Pak MV, Hammes-Schiffer S. Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems. The Journal of Chemical Physics. 123: 014303. PMID 16035831 DOI: 10.1063/1.1940634  0.552
2005 Swalina C, Pak MV, Hammes-Schiffer S. Alternative formulation of many-body perturbation theory for electron-proton correlation Chemical Physics Letters. 404: 394-399. DOI: 10.1016/J.Cplett.2005.01.115  0.487
2004 Pak MV, Hammes-Schiffer S. Electron-proton correlation for hydrogen tunneling systems. Physical Review Letters. 92: 103002. PMID 15089203 DOI: 10.1103/Physrevlett.92.103002  0.558
2004 Pak MV, Swalina C, Webb SP, Hammes-Schiffer S. Application of the nuclear-electronic orbital method to hydrogen transfer systems: Multiple centers and multiconfigurational wavefunctions Chemical Physics. 304: 227-236. DOI: 10.1016/J.Chemphys.2004.06.009  0.671
2003 Pak MV, Gordon MS. Potential energy surfaces for the Al+O2 reaction Journal of Chemical Physics. 118: 4471-4476. DOI: 10.1063/1.1542873  0.405
2003 Pak MV, Gordon MS. Hyperfine coupling tensors for multi-configurational quasi-degenerate perturbation theory Journal of Chemical Physics. 118: 40-45. DOI: 10.1063/1.1525810  0.558
2001 Pak MV, Gordon MS. The potential energy surfaces for AlO2 using multi-reference wave functions Chemical Physics Letters. 344: 236-240. DOI: 10.1016/S0009-2614(01)00692-3  0.547
2000 Pak MV, Gordon MS. Full configuration interaction and multiconfigurational spin density in boron and carbon atoms Journal of Chemical Physics. 113: 4238-4241. DOI: 10.1063/1.1288377  0.522
2000 Chung G, Pak MV, Reed DR, Kass SR, Gordon MS. Theoretical study of oxocyclohexadienylidene isomers: Electronic structures and molecular properties Journal of Physical Chemistry A. 104: 11822-11828. DOI: 10.1021/Jp003653A  0.626
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