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1

Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study

Arputharaj David Stephen, Poomani Kumaradhas, Rajesh B. Pawar

Journal:

Propellants, Explosives, Pyrotechnics

Year:

2011

Language:

english

File:

PDF, 424 KB

english, 2011

2

Isolation of hesperetin - A flavonoid from Cordia sebestena flower extract through antioxidant assay guided method and its antibacterial, anticancer effect on cervical cancer via in vitro and in silico molecular docking studies

Prakash, Shanmugam, Elavarasan, Nagaraj, Subashini, Kasivisvanathan, Kanaga, Selvaraj, Dhandapani, Ramamurthy, Sivanandam, Magudeeswaran, Kumaradhas, Poomani, Thirunavukkarasu, Chinnasamy, Sujatha, Ve

Journal:

Journal of Molecular Structure

Year:

2020

Language:

english

File:

PDF, 3.02 MB

english, 2020

3

Effect of gold atom contact in conjugated system of one dimensional octane dithiolate based molecular wire: A theoretical charge density study

P. Srinivasan, A. David Stephen, P. Kumaradhas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 990 KB

english, 2009

4

A theoretical charge density study on nitrogen-rich 4,4′,5,5′-tetranitro-2,2′-bi-1H-imidazole (TNBI) energetic molecule

P. Srinivasan, S. N. Asthana, Rajesh B. Pawar, P. Kumaradhas

Journal:

Structural Chemistry

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

5

Exploring the bond topological properties and the charge depletion-impact sensitivity relationship of high energetic TNT molecule via theoretical charge density analysis

Arputharaj David Stephen, Rajesh B. Pawar, Poomani Kumaradhas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 832 KB

english, 2010

6

Taguchi based genetic approach for optimizing the PVD process parameter for coating ZrN on AZ91D magnesium alloy

Sivapragash, M., Kumaradhas, P., Stanly Jones Retnam, B., Felix Joseph, X., Pillai, U.T.S.

Journal:

Materials & Design

Year:

2016

Language:

english

File:

PDF, 3.61 MB

english, 2016

7

Structure and charge density distribution of amine azide based hypergolic propellant molecules: a theoretical study

Kandhakumar, Gopal, Kalaiarasi, Chinnasamy, Kumaradhas, Poomani

Journal:

Canadian Journal of Chemistry

Year:

2016

File:

PDF, 7.08 MB

2016

8

Optimization of PVD process parameter for coating AZ91D magnesium alloy by Taguchi grey approach

Sivapragash, M., Kumaradhas, P., Vettivel, S.C., Retnam, B. Stanly Jones

Journal:

Journal of Magnesium and Alloys

Year:

2018

Language:

english

File:

PDF, 2.58 MB

english, 2018

9

Acylguanidine-BACE1 complex: Insights of intermolecular interactions and dynamics

Saravanan, Kandasamy, Kumaradhas, Poomani

Journal:

Journal of Theoretical Biology

Year:

2018

Language:

english

File:

PDF, 3.80 MB

english, 2018

10

Design and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein

Thangavel, Mohankumar, Chandramohan, Vivek, Shankaraiah, Lalithamba Haralur, Jayaraj, Richard L., Poomani, Kumaradhas, Magudeeswaran, Sivanandam, Govindasamy, Hunday, Vijayakumar, Rajendran, Rangasamy

Journal:

Scientific Reports

Year:

2020

Language:

english

File:

PDF, 1.99 MB

english, 2020

11

Crystal and Molecular Structure of (9R)-10,11-dihydro-6′-methoxy-cinchonan-9-ol-4-chlorobenzoate hydrochloride

P. Kumaradhas, N. Kalyanam, K.A. Nirmala

Journal:

Crystal Research and Technology

Year:

2001

Language:

english

File:

PDF, 124 KB

english, 2001

12

Crystal and molecular structure of trans-(±)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide

P. Kumaradhas, N. Kalyanam, K. A. Nirmala

Journal:

Crystal Research and Technology

Year:

2006

Language:

english

File:

PDF, 153 KB

english, 2006

13

Synthesis and crystal structure investigation of pyridine-2-(3′-mercaptopropanoic acid)-N -oxide

R. Ramasubramanian, S. Kumaresan, R. Thomas, A. David Stephen, P. Kumaradhas

Journal:

Crystal Research and Technology

Year:

2007

Language:

english

File:

PDF, 190 KB

english, 2007

14

Vibrational spectra and structural studies of nonlinear optical crystal ammonium D, L-tartrate: a density functional theoretical approach

S. Vidya, C. Ravikumar, I. Hubert Joe, P. Kumaradhas, B. Devipriya, K. Raju

Journal:

Journal of Raman Spectroscopy

Year:

2011

Language:

english

File:

PDF, 357 KB

english, 2011

15

Structural Phase Transition in Adipic Acid

R. Srinivasa Gopalan, P. Kumaradhas, G.U. Kulkarni

Journal:

Journal of Solid State Chemistry

Year:

1999

Language:

english

File:

PDF, 159 KB

english, 1999

16

Exploring the bond topological and electrostatic properties of benzimidazole molecule via experimental and theoretical charge density study

Arputharaj David Stephen, Reji Thomas, Ponnusamy Srinivasan, Vijayan Narayayanasamy, Poomani Kumaradhas

Journal:

Journal of Molecular Structure

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

17

Synthesis, antimalarial activity and cytotoxicity of substituted 3,6-diphenyl-[1,2,4,5]tetraoxanes

Nitin Kumar, Shabana I. Khan, Beena, G. Rajalakshmi, P. Kumaradhas, Diwan S. Rawat

Journal:

Bioorganic & Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 238 KB

english, 2009

18

Understanding the NN bond cleavage and the electrostatic properties of isoniazid drug molecule via theoretical charge density study

Gnanasekaran Rajalakshmi, Balu Devipriya, Azhagesan Renuga Parameswari, Arputharaj David Stephen, Poomani Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 826 KB

english, 2011

19

An experimental charge density study of aliphatic dicarboxylic acids

R. Srinivasa Gopalan, P. Kumaradhas, G.U. Kulkarni, C.N.R. Rao

Journal:

Journal of Molecular Structure

Year:

2000

Language:

english

File:

PDF, 640 KB

english, 2000

20

Probing the weakest bond and the cleavage of p-chlorobenzaldehyde diperoxide energetic molecule via quantum chemical calculations and theoretical charge density analysis

A. David Stephen, M. Revathi, S. N. Asthana, Rajesh B. Pawar, P. Kumaradhas

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 446 KB

english, 2011

21

Charge density distribution and electrostatic moments of N-(4-chloro-3- trifluromethyl-phenyl)-2-ethoxy-benzamide molecule at the active site of p300 enzyme: A quantum chemical and theoretical charge density study

Balu Devipriya, Azhagesan Renuga Parameswari, Gnanasekaran Rajalakshmi, Poomani Kumaradhas

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.31 MB

english, 2012

22

A charge density study of the effect of irradiation on theα-form ofp-nitrophenol

P Kumaradhas, R Srinivasa Gopalan, G U Kulkarni

Journal:

Journal of Chemical Sciences

Year:

1999

Language:

english

File:

PDF, 713 KB

english, 1999

23

Synthesis and Structural Proof of a Potent 5-Lipoxygenase Inhibitor

Devipriya Balu, Kumaradhas Poomani, Kalyanam Nagabushanam, Sridhar Balasubramanium, Rajendran Ramanujam, Majeed Muhammed

Journal:

Journal of Chemical Crystallography

Year:

2011

Language:

english

File:

PDF, 478 KB

english, 2011

24

Low Temperature Crystal Structure of 5-Hydroxy-1,7-Bis-(4-Hydroxy-3-Methoxy-Phenyl)-Hepta-1,6-Dien-3-one

Azhagesan Renuga Parameswari, Balu Devipriya, Samson Jegan Jenniefer, Packianathan Thomas Muthiah, Poomani Kumaradhas

Journal:

Journal of Chemical Crystallography

Year:

2012

Language:

english

File:

PDF, 331 KB

english, 2012

25

Exploring the conformation, charge density distribution and the electrostatic properties of galanthamine molecule in the active site of AChE using DFT and AIM theory

Azhagesan Renuga Parameswari, Poomani Kumaradhas

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 485 KB

english, 2012

26

Probing the effect of intermolecular interaction and understanding the electrostatic moments of anacardic acid in the active site of p300 enzyme via DFT and charge density analysis

B. Devipriya, P. Kumaradhas

Journal:

Journal of Molecular Graphics and Modelling

Year:

2012

Language:

english

File:

PDF, 1.15 MB

english, 2012

27

Topological Electron Density Analysis and Electrostatic Properties of Aspirin: An Experimental and Theoretical Study

Arputharaj, David Stephen, Hathwar, Venkatesha R., Guru Row, Tayur N., Kumaradhas, Poomani

Journal:

Crystal Growth & Design

Year:

2012

Language:

english

File:

PDF, 2.59 MB

english, 2012

28

Bond charge depletion, bond strength and the impact sensitivity of high energetic 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) molecule: A theoretical charge density analysis

A. David Stephen, P. Srinivasan, P. Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 1.11 MB

english, 2011

29

Understanding the charge density distribution and the electrostatic properties of hexadecane molecular nanowire under electric field using DFT and AIM theory

K. Selvaraju, M. Jothi, P. Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.88 MB

english, 2012

30

Exploring the charge density distribution and the electrical characteristics of Oligo phenylene ethylene molecular nanowire using quantum chemical and charge density analysis

K. Selvaraju, M. Jothi, P. Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

31

Exploring the effect of metal electrodes and the transport properties of 4,4′-Di-prop-1-ynyl-biphenyl molecular nanowire using quantum chemical calculation and charge density study

M. Jothi, P. Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 2.68 MB

english, 2012

32

Electrical characteristics of Au substituted 2,6-Bis-phenylethynyl-dithieno[3,2-b;2′,3′-d]thiophene (BPDTT) molecule against external electric fields: A quantum chemical and charge density study

M. Jothi, P. Kumaradhas

Journal:

Computational and Theoretical Chemistry

Year:

2012

Language:

english

File:

PDF, 1.46 MB

english, 2012

33

Synthesis and structural characterization of organic co-crystals 4,4′-bipyridine-bis(N-phenylanthranilic acid) and 4,4′-bipyridinium bis(3-carboxypyridine-2-carboxylate)

S. Kumaresan, P.G. Seethalakshmi, P. Kumaradhas, B. Devipriya

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.12 MB

english, 2013

34

Charge density distribution and the electrostatic moments of CTPB in the active site of p300 enzyme: A DFT and charge density study

Devipriya, B., Kumaradhas, P.

Journal:

Journal of Theoretical Biology

Year:

2013

Language:

english

File:

PDF, 5.95 MB

english, 2013

35

Molecular flexibility and the electrostatic moments of curcumin and its derivatives in the active site of p300: A theoretical charge density study

Devipriya, B., Kumaradhas, P.

Journal:

Chemico-Biological Interactions

Year:

2013

Language:

english

File:

PDF, 4.65 MB

english, 2013

36

Ab initio crystal structure and charge density distribution of a highly energetic 2,4-dinitrobenzoic acid molecule

Srinivasan, P., Asthana, S. N., Kumaradhas, P.

Journal:

Combustion, Explosion, and Shock Waves

Year:

2013

Language:

english

File:

PDF, 545 KB

english, 2013

37

Topological analysis of electron density and the electrostatic properties of isoniazid: an experimental and theoretical study

Rajalakshmi, Gnanasekaran, Hathwar, Venkatesha R., Kumaradhas, Poomani

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2014

Language:

english

File:

PDF, 1.88 MB

english, 2014

38

Charge Density Study of the Polymorphs of p -Nitrophenol

Kulkarni, G. U., Kumaradhas, P., Rao, C. N. R.

Journal:

Chemistry of Materials

Year:

1998

Language:

english

File:

PDF, 160 KB

english, 1998

39

Experimental and theoretical investigations on the inhibition of mild steel corrosion in the ground water medium using newly synthesised bipodal and tripodal imidazole derivatives

Gopi, D., Sherif, El-Sayed M., Surendiran, M., Jothi, M., Kumaradhas, P., Kavitha, L.

Journal:

Materials Chemistry and Physics

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

40

Photoreaction of Platinum(II) β-Diketonate Complexes with Olefins †

Wang, Fei, Wu, Xiaosong, Pinkerton, A. Alan, Kumaradhas, Poomani, Neckers, Douglas C.

Journal:

Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

41

Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study

Rajalakshmi, Gnanasekaran, Hathwar, Venkatesha R., Kumaradhas, Poomani

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2014

Language:

english

File:

PDF, 1.85 MB

english, 2014

42

A combined molecular docking and charge density analysis is a new approach for medicinal research to understand drug–receptor interaction: Curcumin–AChE model

Renuga Parameswari, A., Rajalakshmi, G., Kumaradhas, P.

Journal:

Chemico-Biological Interactions

Year:

2015

Language:

english

File:

PDF, 3.80 MB

english, 2015

43

Probing the effect of electric field in 9,10-dimethoxy-2,6-bis(2- p -tolylethynyl)anthracene molecular nanowire using quantum chemical and charge density analysis

Jothi, Mailsamy, Kumaradhas, Poomani

Journal:

Molecular Simulation

Year:

2015

Language:

english

File:

PDF, 434 KB

english, 2015

44

Probing the effect of nitro groups in nitramine based energetic molecules: a DFT and charge density study

Kandhakumar, Gopal, Jothi, Mailsamy, Kumaradhas, Poomani

Journal:

Molecular Simulation

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

45

Charge density distribution and electrostatic interactions of ethionamide: an inhibitor of the enoyl acyl carrier protein reductase (inhA) enzyme of Mycobacterium tuberculosis

Rajalakshmi, G., Pavan, Mysore S., Kumaradhas, P.

Journal:

Year:

2014

Language:

english

File:

PDF, 2.33 MB

english, 2014

46

Probing the Effect of Applied Electric Field in Charge Density Distribution and Electrostatic Properties of Au Substituted Saturated Polycyclic Hydrocarbon Molecular Nanowires via Quantum Chemical and Charge Density Study

Selvaraju, K., Jothi, M., Kumaradhas, P.

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2014

Language:

english

File:

PDF, 5.61 MB

english, 2014

47

A Charge Density Analysis on Quarter Thiophene Molecular Nanowire Under Applied Electric Field: A Theoretical Study

Selvaraju, K., Jothi, M., Kumaradhas, P.

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2013

Language:

english

File:

PDF, 9.10 MB

english, 2013

48

Exploring the Effect of External Electric Field on Octane Dithiolate Molecular Nanowire: A Quantum Chemical and Charge Density Study

Jothi, M., Selvaraju, K., Kumaradhas, P.

Journal:

Journal of Computational and Theoretical Nanoscience

Year:

2013

Language:

english

File:

PDF, 8.06 MB

english, 2013

49

Charge Density and Electrostatic Potential Study of 16α,17β-Estriol and the Binding of Estrogen Molecules to the Estrogen Receptors ER α and ER β

Zhurova, Elizabeth A., Zhurov, Vladimir V., Kumaradhas, Poomani, Cenedese, Simone, Pinkerton, A. Alan

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.15 MB

english, 2016

50

Topological characterization of electron density, electrostatic potential and intermolecular interactions of 2-nitroimidazole: an experimental and theoretical study

Kalaiarasi, Chinnasamy, Pavan, Mysore S, Kumaradhas, Poomani

Journal:

Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials

Year:

2016

Language:

english

File:

PDF, 2.25 MB

english, 2016

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