Priya V. Parandekar

发表

Mixed quantum-classical equilibrium.

J. Tully, Priya V. Parandekar, 2005, The Journal of chemical physics.

Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics.

J. Tully, Priya V. Parandekar, 2006, Journal of chemical theory and computation.

Mixed quantum-classical equilibrium: Surface hopping.

J. Tully, Priya V. Parandekar, J. R. Schmidt, 2008, The Journal of chemical physics.

Systematic Coarse Graining of a High‐Performance Polyimide

Sumit Basu, Om Prakash, Sudharsan Pandiyan, 2015 .

Vibrational relaxation of NO on Au(111) via electron-hole pair generation.

N. Shenvi, J. Tully, Priya V. Parandekar, 2006, The Journal of chemical physics.

A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers

O. Prakash, Sooraj Kunnikuruvan, Priya V. Parandekar, 2018 .

Mechanical response of two polyimides through coarse-grained molecular dynamics simulations

S. Basu, O. Prakash, Priya V. Parandekar, 2017 .

Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)]

M. Frisch, K. Raghavachari, H. Hratchian, 2012 .

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.

O. Prakash, Sooraj Kunnikuruvan, Priya V. Parandekar, 2016, The journal of physical chemistry. B.

Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide

S. Basu, O. Prakash, Sooraj Kunnikuruvan, 2015 .

QM:QM embedding using electronic densities within an ONIOM framework: energies and analytic gradients.

M. Frisch, K. Raghavachari, H. Hratchian, 2011, The Journal of chemical physics.

QM:QM electronic embedding using Mulliken atomic charges: energies and analytic gradients in an ONIOM framework.

Thom Vreven, Krishnan Raghavachari, Michael J Frisch, 2008, The Journal of chemical physics.

Polymerization Mechanism and Cross-Link Structure of Nadic End-Capped Polymers: A Quantum Mechanical and Microkinetic Investigation

O. Prakash, Sooraj Kunnikuruvan, Priya V. Parandekar, 2017 .

Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges.

Krishnan Raghavachari, Hrant P Hratchian, K. Raghavachari, 2008, The Journal of chemical physics.

Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study

S. Basu, O. Prakash, Arun Kumar, 2018 .

Controlling the sub-molecular motions to increase the glass transition temperature of polymers

S. Basu, O. Prakash, Priya V. Parandekar, 2014 .