Lourderaj, U.: search on Z-Library

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1

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Lourderaj, Upakarasamy, Sun, Rui, Kohale, Swapnil C., Barnes, George L., de Jong, Wibe A., Windus, Theresa L., Hase, William L.

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 710 KB

english, 2014

2

Machine Learning in Chemical Dynamics

Biswas, Rupayan, Rashmi, Richa, Lourderaj, Upakarasamy

Journal:

Year:

2020

File:

PDF, 810 KB

2020

3

Representing and Selecting Vibrational Angular Momentum States for Quasiclassical Trajectory Chemical Dynamics Simulations †

Lourderaj, Upakarasamy, Martínez-Núñez, Emilio, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 416 KB

english, 2007

4

Modeling the formaldehyde–graphene interaction using a formaldehyde–pyrene system

Dodda, Leela S., Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.97 MB

english, 2013

5

Photoenolization via excited state double proton transfer induces “turn on” fluorescence in diformyl diaryl dipyrromethane

Sreedevi, K. C. Gowri, Thomas, Ajesh P., Aparna, K. H., Pradhan, Renuka, Reddy, M. L. P., Lourderaj, U., Srinivasan, A.

Journal:

Chemical Communications

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

6

[IEEE 2013 IEEE 16th International Conference on Computational Science and Engineering (CSE) - Sydney, Australia (2013.12.3-2013.12.5)] 2013 IEEE 16th International Conference on Computational Science and Engineering - A Load-Balancing Force Decomposition Scheme for Parallel Simulation of Chemical Dynamics with Multiple Inter-atomic Force Models

Zhuang, Yu, Rajagopalan, R., Hase, William L., Lourderaj, Upakarasamy

Year:

2013

Language:

english

File:

PDF, 250 KB

english, 2013

7

Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP

Yang, Li, Shroll, Robert M., Zhang, Jiaxu, Lourderaj, U., Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.61 MB

english, 2009

8

Isolation and Characterization of Regioisomers of Pyrazole-Based Palladacycles and Their Use in α-Alkylation of Ketones Using Alcohols

Mamidala, Ramesh, Samser, Shaikh, Sharma, Nishant, Lourderaj, Upakarasamy, Venkatasubbaiah, Krishnan

Journal:

Organometallics

Year:

2017

Language:

english

File:

PDF, 3.50 MB

english, 2017

9

Determination of Stability and Degradation in Polysilanes by an Electronic Mechanism

Sharma, Asha, Lourderaj, U., Deepak,, Sathyamurthy, N.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 343 KB

english, 2005

10

Dynamics of a gas phase S N Ar reaction: Non-concerted mechanism despite the Meisenheimer complex being a transition state

Sharma, Nishant, Biswas, Rupayan, Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 14.56 MB

2020

11

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics†

Lourderaj, Upakarasamy, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.52 MB

english, 2009

12

Theoretical investigation of isomerization pathways of diazenes: Torsion vs inversion

Sindhu, Aarti, Pradhan, Renuka, Lourderaj, Upakarasamy, Paranjothy, Manikandan

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.95 MB

english, 2019

13

Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate †

Kakhiani, Khatuna, Lourderaj, Upakarasamy, Hu, Wenfang, Birney, David, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 571 KB

english, 2009

14

Conformational Control and Photoenolization of Pyridine-3-carboxaldehydes in the Solid State: Stabilization of Photoenols via Hydrogen Bonding and Electronic Control

Mal, Prasenjit, Lourderaj, U., Parveen,, Venugopalan, P., Moorthy, J. Narasimha, Sathyamurthy, N.

Journal:

Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 185 KB

english, 2003

15

Quantum Chemical Calculations of the Cl − + CH 3 I → CH 3 Cl + I − Potential Energy Surface †

Zhang, Jiaxu, Lourderaj, Upakarasamy, Addepalli, Srirangam V., de Jong, Wibe A., Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 267 KB

english, 2009

16

Ground and Excited States of the Monomer and Dimer of Certain Carboxylic Acids

Lourderaj, U., Giri, Kousik, Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

17

Ab Initio Quantum Chemical Investigation of the Ground and Excited States of Salicylic Acid Dimer

Maheshwary, Shruti, Lourderaj, U., Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

18

Classical Dynamics Simulations of Dissociation of Protonated Tryptophan in the Gas Phase

Krishnan, Yogeshwaran, Sharma, Nishant, Lourderaj, Upakarasamy, Paranjothy, Manikandan

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 4.81 MB

english, 2017

19

Time-dependent density functional theoretical study of low lying excited states of F2

U Lourderaj, Manoj K Harbola, N Sathyamurthy

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 181 KB

english, 2002

20

Chemical Dynamics Simulations of Energy Transfer in Collisions of Protonated Peptide−Ions with a Perfluorinated Alkylthiol Self-Assembled Monolayer Surface

Yang, Li, Mazyar, Oleg A., Lourderaj, U., Wang, Jiangping, Rodgers, M. T., Martínez-Núñez, Emilio, Addepalli, Srirangam V., Hase, William L.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 286 KB

english, 2008

21

Chemical Dynamics Simulations of CO 2 in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer

Nogueira, J. J., Vázquez, S. A., Lourderaj, U., Hase, W. L., Martínez-Núñez, E.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.95 MB

english, 2010

22

Simulation studies of the Cl− + CH3I SN2 nucleophilic substitution reaction: Comparison with ion imaging experiments

Zhang, Jiaxu, Lourderaj, Upakarasamy, Sun, Rui, Mikosch, Jochen, Wester, Roland, Hase, William L.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.07 MB

english, 2013

23

Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms

Lourderaj, Upakarasamy, Song, Kihyung, Windus, Theresa L., Zhuang, Yu, Hase, William L.

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 426 KB

english, 2007

24

Imaging Nucleophilic Substitution Dynamics

Mikosch, J., Trippel, S., Eichhorn, C., Otto, R., Lourderaj, U., Zhang, J. X., Hase, W. L., Weidemuller, M., Wester, R.

Journal:

Year:

2008

Language:

english

File:

PDF, 453 KB

english, 2008

25

Stability in polysilanes for light emitting diodes

Asha Sharma, U. Lourderaj, Deepak, N. Sathyamurthy, Monica Katiyar

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 333 KB

english, 2005

26

Kinematically complete chemical reaction dynamics

Trippel, S, Stei, M, Otto, R, Hlavenka, P, Mikosch, J, Eichhorn, C, Lourderaj, U, Zhang, J X, Hase, W L, Weidemüller, M, Wester, R

Journal:

Journal of Physics Conference Series

Year:

2009

Language:

english

File:

PDF, 884 KB

english, 2009

27

Ab initio potential energy surface for HeF2 in its ground electronic state

U. Lourderaj, N. Sathyamurthy

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 389 KB

english, 2005

28

Can reactions follow non-traditional second-order saddle pathways avoiding transition states?

Pradhan, Renuka, Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 14.79 MB

english, 2019

29

Mechanisms and dynamics of protonation and lithiation of ferrocene

Sharma, Nishant, Ajay, Jayanth K., Venkatasubbaiah, Krishnan, Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.40 MB

english, 2015

30

Time-Dependent Density Functional Theoretical Investigation of Photoinduced Excited-State Intramolecular Dual Proton Transfer in Diformyl Dipyrromethanes

Pradhan, Renuka, Harshan, Aparna Karippara, Krishnavilasam Chandrika, Gowri Sreedevi, Srinivasan, Alagar, Lourderaj, Upakarasamy

Journal:

Journal of Physical Chemistry A

Year:

2016

Language:

english

File:

PDF, 3.83 MB

english, 2016

31

Quantum chemical investigation of the thermal denitrogenation of 1-pyrazoline

Pradhan, Renuka, Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.76 MB

english, 2017

32

Classical trajectory simulations of post-transition state dynamics

Lourderaj, Upakarasamy, Park, Kyoyeon, Hase, William L.

Journal:

International Reviews in Physical Chemistry

Year:

2008

Language:

english

File:

PDF, 1.96 MB

english, 2008

33

A Direct Dynamics Trajectory Study of F - + CH 3 OOH Reactive Collisions Reveals a Major Non-IRC Reaction Path

López, José G., Vayner, Grigoriy, Lourderaj, Upakarasamy, Addepalli, Srirangam V., Kato, Shuji, deJong, Wibe A., Windus, Theresa L., Hase, William L.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 299 KB

english, 2007

34

Potential energy surface and unimolecular dynamics of stretched n-butane

Lourderaj, Upakarasamy, McAfee, Jason L., Hase, William L.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 986 KB

english, 2008

35

Can reactions follow non-traditional second-order saddle pathways avoiding transition states?

Pradhan, Renuka, Lourderaj, Upakarasamy

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 14.79 MB

2019

36

Transition between [R]- and [S]-Stereoisomers without Bond Breaking

Raghunathan, Shampa, Yadav, Komal, Rojisha, Vallyanga Chalil, Jaganade, Tanashree, Prathyusha, V, Bikkina, Swetha, Lourderaj, Upakarasamy, Priyakumar, U. Deva Deva

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 4.13 MB

2020

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