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Priya V. Parandekar, Ph.D. - Publications

Affiliations: 
2006 Yale University, New Haven, CT 
Area:
chemical dynamics
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10 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
2012 Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)] The Journal of Chemical Physics. 136: 019902. DOI: 10.1063/1.3673819  0.364
2011 Hratchian HP, Krukau AV, Parandekar PV, Frisch MJ, Raghavachari K. QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105. PMID 21744886 DOI: 10.1063/1.3603450  0.377
2008 Parandekar PV, Hratchian HP, Raghavachari K. Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. The Journal of Chemical Physics. 129: 145101. PMID 19045166 DOI: 10.1063/1.2976570  0.499
2008 Schmidt JR, Parandekar PV, Tully JC. Mixed quantum-classical equilibrium: Surface hopping. The Journal of Chemical Physics. 129: 044104. PMID 18681631 DOI: 10.1063/1.2955564  0.586
2008 Hratchian HP, Parandekar PV, Raghavachari K, Frisch MJ, Vreven T. QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107. PMID 18205488 DOI: 10.1063/1.2814164  0.5
2006 Parandekar PV, Tully JC. Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics. Journal of Chemical Theory and Computation. 2: 229-35. PMID 26626509 DOI: 10.1021/Ct050213K  0.648
2006 Shenvi N, Roy S, Parandekar P, Tully J. Vibrational relaxation of NO on Au(111) via electron-hole pair generation. The Journal of Chemical Physics. 125: 154703. PMID 17059279 DOI: 10.1063/1.2357740  0.514
2006 Parandekar PV, Tully JC. Detailed balance in ehrenfest mixed quantum-classical dynamics Journal of Chemical Theory and Computation. 2: 229-235. DOI: 10.1021/ct050213k  0.605
2005 Parandekar PV, Tully JC. Mixed quantum-classical equilibrium. The Journal of Chemical Physics. 122: 094102. PMID 15836107 DOI: 10.1063/1.1856460  0.654
2001 Datta SN, Parandekar PV, Lochan RC. Identity of green plant reaction centers from quantum chemical determination of redox potentials of special pairs Journal of Physical Chemistry B. 105: 1442-1451.  0.311
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