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1

Physisorption of an organometallic platinum complex on silica: an ab initio study

Shen, Juan, Muthukumar, Kaliappan, Jeschke, Harald O, Valentí, Roser

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 1.43 MB

english, 2012

2

Propane Ammoxidation Over the Mo–V–Te–Nb–O M1 Phase: Reactivity of Surface Cations in Hydrogen Abstraction Steps

Kaliappan Muthukumar, Junjun Yu, Ye Xu, Vadim V. Guliants

Journal:

Topics in Catalysis

Year:

2011

Language:

english

File:

PDF, 694 KB

english, 2011

3

Theoretical description of cytotoxic potential of glycidamide, an epoxide metabolite of acrylamide

Kaliappan Muthukumar, Perumal Gurusamy, Sarkkarai Rajasingh, Chandran Karunakaran

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 308 KB

english, 2011

4

surfaces: A density functional study

Muthukumar, Kaliappan, Opahle, Ingo, Shen, Juan, Jeschke, Harald O., Valentí, Roser

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 937 KB

english, 2011

5

Effects of different solvents on the conformations of apoptotic cytochrome c: Structural insights from molecular dynamics simulation

Muneeswaran, Gurusamy, Kartheeswaran, Subramanian, Muthukumar, Kaliappan, Dharmaraj, Christopher D., Karunakaran, Chandran

Journal:

Journal of Molecular Graphics and Modelling

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

6

Effects of Surface Hydration on the Electron Injection Rate from Graphene to Anatase and Rutile TiO2 Surfaces

Kaledin, Alexey L., Muthukumar, Kaliappan, Hill, Craig L., Musaev, Djamaladdin G.

Journal:

Chemical Physics

Year:

2019

File:

PDF, 371 KB

2019

7

Spontaneous dissociation of Co 2 (CO) 8 and autocatalytic growth of Co on SiO 2 : A combined experimental and theoretical investigation

Muthukumar, Kaliappan, Jeschke, Harald O, Valentí, Roser, Begun, Evgeniya, Schwenk, Johannes, Porrati, Fabrizio, Huth, Michael

Journal:

Beilstein Journal of Nanotechnology

Year:

2012

Language:

english

File:

PDF, 4.89 MB

english, 2012

8

Calculations of selective Si epitaxial growth

Chai, Wenrui, Kaliappan, Muthukumar, Haverty, Michael, Thompson, David, Henkelman, Graeme

Journal:

Applied Surface Science

Year:

2020

File:

PDF, 395 KB

2020

9

Dynamics of tungsten hexacarbonyl, dicobalt octacarbonyl, and their fragments adsorbed on silica surfaces

Muthukumar, Kaliappan, Valentí, Roser, Jeschke, Harald O.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.77 MB

english, 2014

10

Theoretical investigation of quinone metabolites of dopamine interaction with DNA – Insights into toxicological effects

Perumal Gurusamy, Kaliappan Muthukumar, Seenivasan Rajesh, Gurusamy Muneeswaran, Subbu Perumal, Chandran Karunakaran

Journal:

Journal of Structural Biology

Year:

2012

Language:

english

File:

PDF, 586 KB

english, 2012

11

Comparative structural and conformational studies on H43R and W32F mutants of copper–zinc superoxide dismutase by molecular dynamics simulation

Muneeswaran, Gurusamy, Kartheeswaran, Subramanian, Muthukumar, Kaliappan, Dharmaraj, Christopher D., Karunakaran, Chandran

Journal:

Biophysical Chemistry

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

12

Adsorption of Propane, Isopropyl, and Hydrogen on Cluster Models of the M1 Phase of Mo−V−Te−Nb−O Mixed Metal Oxide Catalyst

Govindasamy, Agalya, Muthukumar, Kaliappan, Yu, Junjun, Xu, Ye, Guliants, Vadim V.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 2.55 MB

english, 2010

13

Half rotations leading to retention of stereochemistry in epoxide ring opening by selenocyanate ion: Insights from DFT modeling

Anbarasan Kalaiselvan, Kaliappan Muthukumar, Dhurairajan Senthilnathan, Pascale Maldivi, Ponnambalam Venuvanalingam

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 220 KB

english, 2011

14

Molecular dynamics simulation approach to explore atomistic molecular mechanism of peroxidase activity of apoptotic cytochrome c mutants

Muneeswaran, Gurusamy, Kartheeswaran, Subramanian, Sankaralingam, Muniyandi, Muthukumar, Kaliappan, Pandiaraj, Manickam, Karunakaran, Chandran

Journal:

Informatics in Medicine Unlocked

Year:

2018

Language:

english

File:

PDF, 5.17 MB

english, 2018

15

Molecular dynamics simulation studies on structural and conformational changes in tyrosine-67 nitrated cytochrome c

Raja Singh, Sarkkarai, Prakash, Subash, Muneeswaran, Gurusamy, Rajesh, Seenivasan, Muthukumar, Kaliappan, Vasu, Veerapandy, Karunakaran, Chandran

Journal:

Molecular Simulation

Year:

2012

Language:

english

File:

PDF, 390 KB

english, 2012

16

Investigation of structural dynamics of Thrombocytopenia Cargeeg mutants of human apoptotic cytochrome c : A molecular dynamics simulation approach

Muneeswaran, Gurusamy, Kartheeswaran, Subramanian, Pandiaraj, Manickam, Muthukumar, Kaliappan, Sankaralingam, Muniyandi, Arunachalam, Saravanavadivu

Journal:

Biophysical Chemistry

Year:

2017

Language:

english

File:

PDF, 1.36 MB

english, 2017

17

Simulation of structural and electronic properties of amorphous tungsten oxycarbides

Muthukumar, Kaliappan, Valentí, Roser, Jeschke, Harald O

Journal:

New Journal of Physics

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

18

Endohedral Fullerene Ce@C 82 on Cu(111): Orientation, Electronic Structure, and Electron-Vibration Coupling

Muthukumar, Kaliappan, Stróżecka, Anna, Mysliveček, Josef, Dybek, Aneta, Dennis, T. John S., Voigtländer, Bert, Larsson, J. Andreas

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 6.49 MB

english, 2013

19

Temperature dependent conformational dynamics of cytochrome c : Implications in apoptosis

Muneeswaran, Gurusamy, Kartheeswaran, Subramanian, Muthukumar, Kaliappan, Karunakaran, Chandran

Journal:

Journal of Molecular Graphics and Modelling

Year:

2017

Language:

english

File:

PDF, 1.08 MB

english, 2017

20

Dynamics and fragmentation mechanism of (C 5 H 4 CH 3 )Pt(CH 3 ) 3 on SiO 2 surfaces

Muthukumar, Kaliappan, Jeschke, Harald O, Valentí, Roser

Journal:

Beilstein Journal of Nanotechnology

Year:

2018

Language:

english

File:

PDF, 4.10 MB

english, 2018

21

Effects of Surface Hydration on the Electron Injection Rate from Graphene to Anatase and Rutile TiO2 Surfaces

Kaledin, Alexey L., Muthukumar, Kaliappan, Hill, Craig L., Musaev, Djamaladdin G.

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 371 KB

english, 2019

22

[AIP WOMEN IN PHYSICS: Third IUPAP International Conference on Women in Physics - Seoul (South Korea) (8–10 October 2008)] AIP Conference Proceedings - Electron Transport Through Single Fullerene Molecules (abstract)

Stróżecka, Anna, Muthukumar, Kaliappan, Larsson, J. Andreas, Voigtländer, Bert, Hartline, Beverly Karplus, Horton, Renee K., Kaicher, Catherine M.

Year:

2009

Language:

english

File:

PDF, 76 KB

english, 2009

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