Tunna Baruah: search on Z-Library

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1

Cyclohexamantane (C26H30): First-principles DFT study of a novel diamondoid molecule

Richardson, Steven L., Baruah, Tunna, Mehl, Michael J., Pederson, Mark R.

Journal:

Diamond and Related Materials

Year:

2006

Language:

english

File:

PDF, 248 KB

english, 2006

2

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

3

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

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

Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C26H30)

Steven L. Richardson, Tunna Baruah, Michael J. Mehl, Mark R. Pederson

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

6

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

7

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

8

fullerene

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

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

9

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

10

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

11

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

12

Incommensurate transverse anisotropy induced by disorder and spin-orbit-vibron coupling in Mn[sub 12] acetate

Park, Kyungwha, Pederson, Mark R., Baruah, Tunna, Bernstein, Noam, Kortus, Jens, Richardson, Steven L., del Barco, Enrique, Kent, Andrew D., Hill, Steve, Dalal, Naresh S.

Journal:

Journal of Applied Physics

Year:

2005

Language:

english

File:

PDF, 459 KB

english, 2005

13

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

14

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

15

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

16

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

17

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

18

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

19

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

20

[IEEE 2006 HPCMP Users Group Conference (HPCMP-UGC'06) - Denver, CO, USA (2006.06.26-2006.06.29)] 2006 HPCMP Users Group Conference (HPCMP-UGC'06) - Massively Parallel Simulations on Light-Induced Charge Transfer in Molecules

Pederson, Mark R., Anderson, W.A., Baruah, Tunna

Year:

2006

Language:

english

File:

PDF, 764 KB

english, 2006

21

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

22

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

23

Mesomorphic Behavior in Silver(I) N-(4-Pyridyl) Benzamide with Aromatic π–π Stacking Counterions

Torres, Issac, Ruiz, Mauro, Phan, Hung, Dominguez, Noemi, Garcia, Jacobo, Nguyen, Thuc-Quyen, Evans, Hayden, Resendiz, Marino, Baruah, Tunna, Metta, Alejandro, Arif, Atta, Noveron, Juan

Journal:

Year:

2018

Language:

english

File:

PDF, 4.08 MB

english, 2018

24

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

25

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

26

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

27

Self-interaction corrections applied to Mg-porphyrin, C 60 , and pentacene molecules

Pederson, Mark R., Baruah, Tunna, Kao, Der-you, Basurto, Luis

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.36 MB

english, 2016

28

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

29

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

30

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

31

from theory and experiment

Pederson, M. R., Liu, A. Y., Baruah, Tunna, Kurmaev, E. Z., Moewes, A., Chiuzbăian, S., Neumann, M., Kmety, C. R., Stevenson, K. L., Ederer, D.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 194 KB

english, 2002

32

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

33

Density functional studies of single molecule magnets

Jens Kortus, Mark R. Pederson, Tunna Baruah, N. Bernstein, C.S. Hellberg

Journal:

Year:

2003

Language:

english

File:

PDF, 196 KB

english, 2003

34

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Kao, Der-you, Pederson, Mark, Hahn, Torsten, Baruah, Tunna, Liebing, Simon, Kortus, Jens

Journal:

Magnetochemistry

Year:

2017

Language:

english

File:

PDF, 536 KB

english, 2017

35

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

36

DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C 60 Molecular Triad

Baruah, Tunna, Pederson, Mark R.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 297 KB

english, 2009

37

Density-functional approach to one-positron and neutral-atom bound states

Baruah, Tunna, Pathak, Rajeev K., Kshirsagar, Anjali

Journal:

Physical Review A

Year:

1997

Language:

english

File:

PDF, 100 KB

english, 1997

38

dimer

Baruah, Tunna, Pederson, Mark R.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

39

Second-order transverse magnetic anisotropy induced by disorder in the single-molecule magnet

Park, Kyungwha, Baruah, Tunna, Bernstein, Noam, Pederson, Mark R.

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 245 KB

english, 2004

40

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

41

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

42

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

43

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

44

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

45

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

46

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

47

Density-functional study of two Fe[sub 4]-based single-molecule magnets

Ribas-Arino, Jordi, Baruah, Tunna, Pederson, Mark R.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 443 KB

english, 2005

48

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

49

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

50

clusters

Jones, N. O., Khanna, S. N., Baruah, Tunna, Pederson, M. R.

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 370 KB

english, 2004

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