Zope, Rajendra: search on Z-Library

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1

Density functional study of structural and electronic properties of Na[sub n]Mg (1≤n≤12) clusters

Zope, Rajendra R., Blundell, S. A., Baruah, Tunna, Kanhere, D. G.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 350 KB

english, 2001

2

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Zope, Rajendra R., Yamamoto, Yoh, Diaz, Carlos M., Baruah, Tunna, Peralta, Juan E., Jackson, Koblar A., Santra, Biswajit, Perdew, John P.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.38 MB

2019

3

A step in the direction of resolving the paradox of PerdewâZunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

Bhattarai, Puskar, Wagle, Kamal, Shahi, Chandra, Yamamoto, Yoh, Romero, Selim, Santra, Biswajit, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A., Perdew, John P.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 1.34 MB

2020

4

Al 12 Cu Superatom as Stable Building Block of Ionic Salts

Reveles, J. U., Baruah, Tunna, Zope, Rajendra R.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.68 MB

english, 2015

5

Interatomic potentials for atomistic simulations of the Ti-Al system

Zope, Rajendra R., Mishin, Y.

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 148 KB

english, 2003

6

Dipole moments from atomic-number-dependent potentials in analytic density-functional theory

Dunlap, Brett I., Karna, Shashi P., Zope, Rajendra R.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 442 KB

english, 2006

7

Hydrogen storage in Bimetallic Ti-Al Sub-nanoclusters Supported on Graphene

Ramos Castillo, Carlos Manuel, Reveles, J. Ulises, Cifuentes Quintal, Miguel Eduardo, Zope, Rajendra, de Coss, Romeo

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.82 MB

english, 2017

8

Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes

Brett I. Dunlap, Rajendra R. Zope

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 96 KB

english, 2006

9

Positron binding: A positron-density viewpoint

Baruah, Tunna, Zope, Rajendra R., Kshirsagar, Anjali, Pathak, Rajeev K.

Journal:

Physical Review A

Year:

1994

Language:

english

File:

PDF, 333 KB

english, 1994

10

Momentum-space properties from coordinate-space electron density

Harbola, Manoj K., Zope, Rajendra R., Kshirsagar, Anjali, Pathak, Rajeev K.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 302 KB

english, 2005

11

Diels-Alder addition to H 2 O@C 60 an electronic and structural study

Reveles, J. Ulises, Govinda, K.C., Baruah, Tunna, Zope, Rajendra R.

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 1.58 MB

english, 2017

12

fullerene

Baruah, Tunna, Pederson, Mark R., Zope, Rajendra R.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

13

The effect of structural changes on charge transfer states in a light-harvesting carotenoid-diaryl-porphyrin-C60 molecular triad

Olguin, Marco, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.13 MB

english, 2014

14

Ag, and Au) clusters and their energetics

Zope, Rajendra R., Baruah, Tunna

Journal:

Physical Review A

Year:

2001

Language:

english

File:

PDF, 209 KB

english, 2001

15

The electronic structure and charge transfer excited states of the endohedral trimetallic nitride C 80 (I h ) fullerenes–Zn-tetraphenyl porphyrin dyads

Basurto, Luis, Amerikheirabadi, Fatemeh, Zope, Rajendra, Baruah, Tunna

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 879 KB

english, 2015

16

On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method

Withanage, Kushantha P. K., Trepte, Kai, Peralta, Juan E., Baruah, Tunna, Zope, Rajendra, Jackson, Koblar A.

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 587 KB

english, 2018

17

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

Johnson, Alexander I., Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Baruah, Tunna, Zope, Rajendra R., Peralta, Juan E., Jackson, Koblar A.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.35 MB

english, 2019

18

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using PerdewâZunger and locally scaled self-interaction corrected methods

Akter, Sharmin, Yamamoto, Yoh, Diaz, Carlos M., Jackson, Koblar A., Zope, Rajendra R., Baruah, Tunna

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 2.26 MB

2020

19

Snub boron nanostructures: Chiral fullerenes, nanotubes and planar sheet

Rajendra R. Zope, Tunna Baruah

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 788 KB

english, 2011

20

Density-functional investigation of the size dependence of the electronic structure of mixed aluminum-sodium clusters

Dhavale, Ajeeta, Kanhere, D. G., Blundell, S. A., Zope, Rajendra R.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 615 KB

english, 2002

21

Density-functional study of electronic structure and related properties of aluminum-doped sodium clusters

Zope, Rajendra R., Blundell, S. A., Guet, C., Baruah, Tunna, Kanhere, D. G.

Journal:

Physical Review A

Year:

2001

Language:

english

File:

PDF, 423 KB

english, 2001

22

A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine

Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., Baruah, Tunna

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 843 KB

english, 2018

23

Electronic structure, vibrational stability, and predicted infrared-Raman spectra of the As[sub 20], As@Ni[sub 12], and As@Ni[sub 12]@As[sub 20] clusters

Baruah, Tunna, Zope, Rajendra R., Richardson, Steven L., Pederson, Mark R.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 1.01 MB

english, 2004

24

Electronic structure calculation of vanadium-and scandium-based endohedral fullerenes VSc 2 N@C 2 n (2 n = 70, 76, 78, 80)

Bhusal, Shusil, Baruah, Tunna, Yamamoto, Yoh, Zope, Rajendra R.

Journal:

International Journal of Quantum Chemistry

Year:

2018

Language:

english

File:

PDF, 3.12 MB

english, 2018

25

Low-lying planar isomers of neutral and charged B 22 clusters

BC, Hikmat, Baruah, Tunna, Zope, Rajendra R

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2012

Language:

english

File:

PDF, 718 KB

english, 2012

26

Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

Zope, Rajendra R., Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, Jackson, Koblar

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.41 MB

english, 2015

27

Charge transfer excitations in cofacial fullerene-porphyrin complexes

Zope, Rajendra R., Olguin, Marco, Baruah, Tunna

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

28

Electronic structure and static dipole polarizability of C 60 @C 240

Zope, Rajendra R

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2008

Language:

english

File:

PDF, 237 KB

english, 2008

29

to hole doped boron sheets

Zope, Rajendra R., Baruah, Tunna, Lau, K. C., Liu, Amy Y., Pederson, M. R., Dunlap, B. I.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 312 KB

english, 2009

30

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation

Sharkas, Kamal, Li, Lin, Trepte, Kai, Withanage, Kushantha P. K., Joshi, Rajendra P., Zope, Rajendra R., Baruah, Tunna, Johnson, J. Karl, Jackson, Koblar A., Peralta, Juan E.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.36 MB

english, 2018

31

characterized by an all-electron density functional theory

Zope, Rajendra R., Baruah, Tunna, Pederson, Mark R., Dunlap, B. I.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 299 KB

english, 2008

32

Full-potential LAPW calculation of magnetic Compton profiles of Ni

Baruah, Tunna, Zope, Rajendra R., Kshirsagar, Anjali

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 107 KB

english, 2000

33

Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

Baruah, Tunna, Garnica, Amanda, Paggen, Marina, Basurto, Luis, Zope, Rajendra R.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.83 MB

english, 2016

34

Leading corrections to the compton profiles beyond the impulse approximation: second-order correction

Rajendra R. Zope, Anjali Kshirsagar, Rajeev K. Pathak

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 446 KB

english, 1995

35

The α-boron cages with four-member rings

Zope, Rajendra R.

Journal:

EPL (Europhysics Letters)

Year:

2009

Language:

english

File:

PDF, 1.41 MB

english, 2009

36

, to graphene

Lewis, Greyson R., Bunting, William E., Zope, Rajendra R., Dunlap, Brett I., Ellenbogen, James C.

Journal:

Physical Review A

Year:

2013

Language:

english

File:

PDF, 679 KB

english, 2013

37

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Yamamoto, Yoh, Diaz, Carlos M., Basurto, Luis, Jackson, Koblar A., Baruah, Tunna, Zope, Rajendra R.

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 1.54 MB

2019

38

Dipole polarizability of isovalent carbon and boron cages and fullerenes

Zope, Rajendra R., Baruah, Tunna

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 187 KB

english, 2009

39

Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction

Withanage, Kushantha P. K., Akter, Sharmin, Shahi, Chandra, Joshi, Rajendra P., Diaz, Carlos, Yamamoto, Yoh, Zope, Rajendra, Baruah, Tunna, Perdew, John P., Peralta, Juan E., Jackson, Koblar A.

Journal:

Physical Review A

Year:

2019

Language:

english

File:

PDF, 337 KB

english, 2019

40

solids

Liu, Amy Y., Zope, Rajendra R., Pederson, Mark R.

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 338 KB

english, 2008

41

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Yamamoto, Yoh, Diaz, Carlos M., Basurto, Luis, Jackson, Koblar A., Baruah, Tunna, Zope, Rajendra R.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.54 MB

english, 2019

42

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

Rajendra R Zope, Tunna Baruah, Mark R Pederson, Brett I Dunlap

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 359 KB

english, 2004

43

Comparative study of unscreened and screened molecular static linear polarizability in the Hartree–Fock, hybrid-density functional, and density functional models

Rajendra R. Zope, Tunna Baruah, Mark R. Pederson, B. I. Dunlap

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 139 KB

english, 2008

44

Charge transfer excited state energies by perturbative delta self consistent field method

Baruah, Tunna, Olguin, Marco, Zope, Rajendra R.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 866 KB

english, 2012

45

Topological study of charge densities of impurity doped small Li clusters

Baruah, Tunna, Kanhere, D. G., Zope, Rajendra R.

Journal:

Physical Review A

Year:

2001

Language:

english

File:

PDF, 232 KB

english, 2001

46

Electronic and Structural Properties of C 60 and Sc 3 N@C 80 Supported on Graphene Nanoflakes

Reveles, Jose Ulises, Karle, Nakul N, Baruah, Tunna, Zope, Rajendra R.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 4.30 MB

english, 2016

47

Geometry and electronic structure of neutral and charged B21 clusters

Casillas, Ruben, Baruah, Tunna, Zope, Rajendra R.

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 343 KB

english, 2013

48

Crystalline Alloys of Organic Donors and Acceptors Based on TIPS-Pentacene

Sherman, Jes B., Moncino, Kai, Baruah, Tunna, Wu, Guang, Parkin, Sean R., Purushothaman, Balaji, Zope, Rajendra, Anthony, John, Chabinyc, Michael L.

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.88 MB

english, 2015

49

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

Joshi, Rajendra P., Trepte, Kai, Withanage, Kushantha P. K., Sharkas, Kamal, Yamamoto, Yoh, Basurto, Luis, Zope, Rajendra R., Baruah, Tunna, Jackson, Koblar A., Peralta, Juan E.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 770 KB

english, 2018

50

cage

Zope, Rajendra R., Baruah, Tunna, Pederson, Mark R., Dunlap, Brett I.

Journal:

Physical Review A

Year:

2005

Language:

english

File:

PDF, 216 KB

english, 2005

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