Priya V. Parandekar, Ph.D.
Affiliations: | 2006 | Yale University, New Haven, CT |
Area:
chemical dynamicsGoogle:
"Priya Parandekar"Mean distance: 8.86 | S | N | B | C | P |
Parents
Sign in to add mentor| John Charles Tully | grad student | 2006 | Yale | |
| (Detailed balance and equilibrium in mixed quantum -classical molecular dynamics.) | ||||
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Publications
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| Hratchian HP, Krukau AV, Parandekar PV, et al. (2012) 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 |
| Hratchian HP, Krukau AV, Parandekar PV, et al. (2011) QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients. The Journal of Chemical Physics. 135: 014105 |
| Parandekar PV, Hratchian HP, Raghavachari K. (2008) Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges. The Journal of Chemical Physics. 129: 145101 |
| Schmidt JR, Parandekar PV, Tully JC. (2008) Mixed quantum-classical equilibrium: Surface hopping. The Journal of Chemical Physics. 129: 044104 |
| Hratchian HP, Parandekar PV, Raghavachari K, et al. (2008) QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework. The Journal of Chemical Physics. 128: 034107 |
| Parandekar PV, Tully JC. (2006) Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics. Journal of Chemical Theory and Computation. 2: 229-35 |
| Shenvi N, Roy S, Parandekar P, et al. (2006) Vibrational relaxation of NO on Au(111) via electron-hole pair generation. The Journal of Chemical Physics. 125: 154703 |
| Parandekar PV, Tully JC. (2006) Detailed balance in ehrenfest mixed quantum-classical dynamics Journal of Chemical Theory and Computation. 2: 229-235 |
| Parandekar PV, Tully JC. (2005) Mixed quantum-classical equilibrium. The Journal of Chemical Physics. 122: 094102 |
| Datta SN, Parandekar PV, Lochan RC. (2001) Identity of green plant reaction centers from quantum chemical determination of redox potentials of special pairs Journal of Physical Chemistry B. 105: 1442-1451 |