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1

DFT-based reactivity study of (5,5) armchair boron nitride nanotube (BNNT)

Saha, Soumen, Dinadayalane, Tandabany C., Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 624 KB

english, 2013

2

DFT study on the cycloaddition reactions of [c]-annelated carbo- and heterocyclic five-membered dienes with ethyleneElectronic supplementary information (ESI) available: figures and tables of the principal geometric parameters of all the dienes, transition states and products obtained at the B3LYP/6-31G* level and the Cartesian coordinates of all the optimized structures considered in this study. See http://www.rsc.org/suppdata/p2/b2/b205663a/

Dinadayalane, Tandapani C., Narahari Sastry, G.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

3

ChemInform Abstract: Synthesic Strategies Toward Buckybowls and C60: Benzannulation Is Remarkably Facile Compared to Cyclopentannulation.

T. C. Dinadayalane, G. Narahari Sastry

Journal:

Year:

2001

File:

PDF, 27 KB

2001

4

ChemInform Abstract: Ring Closure Synthetic Strategies Toward Buckybowls: Benzannulation versus Cyclopentannulation.

Tandapani C. Dinadayalane, U. Deva Priyakumar, G. Narahari Sastry

Journal:

Year:

2002

File:

PDF, 24 KB

2002

5

Isolated Pentagon Rule in Buckybowls: A Computational Study on Thermodynamic Stabilities and Bowl-to-Bowl Inversion Barriers.

T. C. Dinadayalane, G. Narahari Sastry

Journal:

Year:

2003

File:

PDF, 52 KB

2003

6

Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: A theoretical study

T.C. Dinadayalane, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 259 KB

english, 2007

7

Effect of ring annelation on Li+–benzene interaction: A computational study

Ayorinde Hassan, T.C. Dinadayalane, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 887 KB

english, 2007

8

Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study

U.Deva Priyakumar, T.C. Dinadayalane, G. Narahari Sastry

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 127 KB

english, 2001

9

An ab initio and DFT study of the valence isomers of pyridine

U.Deva Priyakumar, T.C. Dinadayalane, G.Narahari Sastry

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

10

Synthetic strategies toward buckybowls and C60: benzannulation is remarkably facile compared to cyclopentannulation

T.C Dinadayalane, G.Narahari Sastry

Journal:

Tetrahedron Letters

Year:

2001

Language:

english

File:

PDF, 155 KB

english, 2001

11

Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene

T.C Dinadayalane, S Deepa, G.Narahari Sastry

Journal:

Tetrahedron Letters

Year:

2003

Language:

english

File:

PDF, 124 KB

english, 2003

12

Diels–Alder reactions between cyclic five-membered dienes and acetylene

R Vijaya, T.C Dinadayalane, G Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 175 KB

english, 2002

13

A theoretical study on cycloaddition reactions between [c]-annelated heterocyclic five-membered dienes and acetylene

T.C. Dinadayalane, M. Punnagai, G. Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 297 KB

english, 2003

14

Effect of methyl and vinyl substitution on the geometries, relative stabilities and Diels–Alder reactivities of phospholes: a DFT study

K. Geetha, T. C. Dinadayalane, G. Narahari Sastry

Journal:

Journal of Physical Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

15

Density functional theory study of the Diels–Alder reactivities of [b]-annelated cyclic five-membered dienes

M. Punnagai, T. C. Dinadayalane, G. Narahari Sastry

Journal:

Journal of Physical Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 140 KB

english, 2004

16

Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids

T. C. Dinadayalane, G. Narahari Sastry, Jerzy Leszczynski

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 499 KB

english, 2006

17

Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: A theoretical study

Anna Kaczmarek, T. C. Dinadayalane, Jerzy Łukaszewicz, Jerzy Leszczynski

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 160 KB

english, 2007

18

Cumulative π-π interaction triggers unusually high stabilization of linear hydrocarbons inside the single-walled carbon nanotube

T. C. Dinadayalane, Leonid Gorb, Tomekia Simeon, Helena Dodziuk

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 190 KB

english, 2007

19

Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed

T. C. Dinadayalane, Jerzy Leszczynski

Journal:

Structural Chemistry

Year:

2009

Language:

english

File:

PDF, 418 KB

english, 2009

20

Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene

T. C. Dinadayalane, Jerzy Leszczynski

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 1.24 MB

english, 2010

21

The effect of ring annelation to benzene on cation-π interactions: DFT study

T.C. Dinadayalane, Ayorinde Hassan, Jerzy Leszczynski

Journal:

Journal of Molecular Structure

Year:

2010

Language:

english

File:

PDF, 536 KB

english, 2010

22

Isolated pentagon rule in buckybowls: a computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers

T.C. Dinadayalane, G.Narahari Sastry

Journal:

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

23

A theoretical study of cation--π interactions: Li+, Na+, K+, Be2+, Mg2+and Ca2+complexation with mono- and bicyclic ring-fused benzene derivatives

Tandabany C. Dinadayalane, Ayorinde Hassan, Jerzy Leszczynski

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 625 KB

english, 2012

24

Mechanical properties of silicon nanowires

Al'ona Furmanchuk, Olexandr Isayev, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2012

Language:

english

File:

PDF, 584 KB

english, 2012

25

Theoretical studies on the effect of sequential benzannulation to corannulene

T.C Dinadayalane, U Deva Priyakumar, G Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 254 KB

english, 2001

26

An assessment of semiempirical (MNDO, AM1 and PM3) methods to model buckybowls

T.C Dinadayalane, G Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 199 KB

english, 2002

27

Open and capped (5,5) armchair SWCNTs: A comparative study of DFT-based reactivity descriptors

Soumen Saha, Tandabany C. Dinadayalane, Danuta Leszczynska, Jerzy Leszczynski

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 738 KB

english, 2012

28

Comprehensive Study on the Dissociative Chemisorption of NH 3 on the Sidewalls of Stone–Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes

Turabekova, M. A., Dinadayalane, Tandabany C., Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.05 MB

english, 2012

29

Advancing risk assessment of engineered nanomaterials: Application of computational approaches

Agnieszka Gajewicz, Bakhtiyor Rasulev, Tandabany C. Dinadayalane, Piotr Urbaszek, Tomasz Puzyn, Danuta Leszczynska, Jerzy Leszczynski

Journal:

Advanced Drug Delivery Reviews

Year:

2012

Language:

english

File:

PDF, 5.09 MB

english, 2012

30

Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li + , Na + , K + , Be 2+ , Mg 2+ and Ca 2+†

Rao, J. Srinivasa, Dinadayalane, T. C., Leszczynski, Jerzy, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 430 KB

english, 2008

31

Do Stone–Wales Defects Alter the Magnetic and Transport Properties of Single-Walled Carbon Nanotubes?

Wu, Jianhua, Hagelberg, Frank, Dinadayalane, Tandabany C., Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.68 MB

english, 2011

32

[AIP ELECTRONIC PROPERTIES OF NOVEL NANOSTRUCTURES: XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials - Kirchberg, Tirol (Austria) (12-19 March 2005)] AIP Conference Proceedings - Modelling of the Stabilization of the Complex of a Single Walled (5,5) Carbon Nanotube C60H20 with Cumulenic or Acetylenic Chain

Dinadayalane, T. C.

Year:

2005

Language:

english

File:

PDF, 782 KB

english, 2005

33

Surface Reactivity for Chlorination on Chlorinated (5,5) Armchair SWCNT: A Computational Approach

Saha, Soumen, Dinadayalane, Tandabany C., Murray, Jane S., Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 2.37 MB

english, 2012

34

Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect

Dinadayalane, T. C., Murray, Jane S., Concha, Monica C., Politzer, Peter, Leszczynski, Jerzy

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 3.47 MB

english, 2010

35

Structures and Energetics of the Cation−π Interactions of Li + , Na + , and K + with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity

Dinadayalane, T. C., Afanasiev, Dmitriy, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 422 KB

english, 2008

36

Computational study on C−H…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

Tandabany C. Dinadayalane, Guvanchmyrat Paytakov…

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 439 KB

english, 2013

37

Structural, energetic, spectroscopic and QTAIM analyses of cation–π interactions involving mono- and bi-cyclic ring fused benzene systems

Hassan, Ayorinde, Dinadayalane, Tandabany C., Grabowski, Sławomir J., Leszczynski, Jerzy

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.59 MB

english, 2013

38

Exploration of C 6 H 6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers †

Dinadayalane, T. C., Priyakumar, U. Deva, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 782 KB

english, 2004

39

Comparative Theoretical Study on the Positional Preference for Functionalization of Two OH and SH Groups with (5,5) Armchair SWCNT

Dinadayalane, Tandabany C., Leszczynski, Jerzy

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.06 MB

english, 2013

40

[IEEE 2014 World Congress on Computing and Communication Technologies (WCCCT) - Trichirappalli, India (2014.02.27-2014.03.1)] 2014 World Congress on Computing and Communication Technologies - Data Security Issues in Cloud Environment and Solutions

Dinadayalan, P., Jegadeeswari, S., Gnanambigai, D.

Year:

2014

Language:

english

File:

PDF, 317 KB

english, 2014

41

Chemisorption of Hydrogen Atoms on the Sidewalls of Armchair Single-Walled Carbon Nanotubes

Dinadayalane, T.C., Kaczmarek, A., Lukaszewicz, J., Leszczynski, J.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 566 KB

english, 2007

42

Competitive Diels−Alder Reactions: Cyclopentadiene and Phospholes with Butadiene

Dinadayalane, T. C., Gayatri, G., Sastry, G. Narahari, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.53 MB

english, 2005

43

Density Functional Theory Study on the Effect of Substitution and Ring Annelation to the Rim of Corannulene †

Dinadayalane, T. C., Deepa, S., Reddy, A. Srinivas, Sastry, G. Narahari

Journal:

Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 94 KB

english, 2004

44

Density Functional Theory Study on Dimerizations of Phospholes †

Dinadayalane, T. C., Sastry, G. Narahari

Journal:

Organometallics

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

45

Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨001⟩ Nanowires

Furmanchuk, Al'ona, Isayev, Olexandr, Dinadayalane, Tandabany C., Leszczynski, Jerzy

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 6.29 MB

english, 2011

46

Ab Initio and Density Functional Theory (DFT) Study on [1,5] Sigmatropic Rearrangements in Pyrroles, Phospholes, and Siloles and Their Diels−Alder Reactivities †,#

Dinadayalane, T. C., Geetha, K., Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 176 KB

english, 2003

47

Structure−Energy Relationships in Curved Polycyclic Aromatic Hydrocarbons: Study of Benzocorannulenes

Dinadayalane, T. C., Sastry, G. Narahari

Journal:

Journal of Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 55 KB

english, 2002

48

Diels−Alder Reactivity of Butadiene and Cyclic Five-Membered Dienes ((CH) 4 X, X = CH 2 , SiH 2 , O, NH, PH, and S) with Ethylene: A Benchmark Study

Dinadayalane, T. C., Vijaya, R., Smitha, A., Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

49

A computational study of the valence isomers of benzene and their group V hetero analogs

Deva Priyakumar, U., Dinadayalane, T. C., Narahari Sastry, G.

Journal:

New Journal of Chemistry

Year:

2002

Language:

english

File:

PDF, 245 KB

english, 2002

50

Toward Selection of Efficient Density Functionals for van der Waals Molecular Complexes: Comparative Study of C–H···π and N–H···π Interactions

Paytakov, Guvanchmyrat, Dinadayalane, Tandabany, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.55 MB

english, 2015

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