Parandekar, Priya V.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Mixed quantum-classical equilibrium: Surface hopping

Schmidt, J. R., Parandekar, Priya V., Tully, John C.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 392 KB

english, 2008

2

Mixed quantum-classical equilibrium

Parandekar, Priya V., Tully, John C.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 361 KB

english, 2005

3

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

Parandekar, Priya V., Hratchian, Hrant P., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 597 KB

english, 2008

4

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

Pandiyan, Sudharsan, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N., Basu, Sumit

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 549 KB

english, 2014

5

Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics

Parandekar, Priya V., Tully, John C.

Journal:

Journal of Chemical Theory and Computation

Year:

2006

Language:

english

File:

PDF, 85 KB

english, 2006

6

Identity of Green Plant Reaction Centers from Quantum Chemical Determination of Redox Potentials of Special Pairs

Datta, Sambhu N., Parandekar, Priya V., Lochan, Rohini C.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 133 KB

english, 2001

7

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

Hratchian, Hrant P., Krukau, Aliaksandr V., Parandekar, Priya V., Frisch, Michael J., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 57 KB

english, 2012

8

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

Shenvi, Neil, Roy, Sharani, Parandekar, Priya, Tully, John

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 242 KB

english, 2006

9

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

Hratchian, Hrant P., Parandekar, Priya V., Raghavachari, Krishnan, Frisch, Michael J., Vreven, Thom

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 199 KB

english, 2008

10

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

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Basu, Sumit, Nair, Nisanth N.

Journal:

Macromolecular Theory and Simulations

Year:

2015

Language:

english

File:

PDF, 1.80 MB

english, 2015

11

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

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.91 MB

english, 2016

12

Systematic Coarse Graining of a High-Performance Polyimide

Pandiyan, Sudharsan, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Basu, Sumit

Journal:

Macromolecular Theory and Simulations

Year:

2015

Language:

english

File:

PDF, 3.06 MB

english, 2015

13

Modeling the flammability characteristics of polymers using quantitative structure-property relationships (QSPR)

Parandekar, Priya V., Browning, Andrea R., Prakash, Om

Journal:

Polymer Engineering & Science

Year:

2015

Language:

english

File:

PDF, 286 KB

english, 2015

14

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

Hratchian, Hrant P., Krukau, Aliaksandr V., Parandekar, Priya V., Frisch, Michael J., Raghavachari, Krishnan

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 583 KB

english, 2011

15

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

Kunnikuruvan, Sooraj, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Year:

2017

Language:

english

File:

PDF, 899 KB

english, 2017

16

Mechanical response of two polyimides through coarse grained molecular dynamics simulations

Venkatesan, Sudarkodi, Sooraj, K, Nair, Nisanth, Basu, Sumit, Parandekar, Priya V, Sinha, Nishant K, Prakash, Om, Tsotsis, Tom

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2017

Language:

english

File:

PDF, 4.15 MB

english, 2017

17

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

Debnath, Jayashrita, Kunnikuruvan, Sooraj, Sinha, Nishant, Parandekar, Priya V., Prakash, Om, Tsotsis, Thomas K., Nair, Nisanth N.

Journal:

Molecular Simulation

Year:

2017

Language:

english

File:

PDF, 2.63 MB

english, 2017

18

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

Kumar, Arun, Venkatesan, Sudarkodi, Parandekar, Priya V, Sinha, Nishant K, Prakash, Om, Nair, Nisanth, Basu, Sumit

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2018

Language:

english

File:

PDF, 1.25 MB

english, 2018