Volume 117; Issue 5

Journal of Chemical Sciences

Volume 117; Issue 5

1

Chemical Reactivity

P. K. Chattaraj

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 5 KB

english, 2005

2

Chemical hardness and density functional theory

Ralph G. Pearson

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 66 KB

english, 2005

3

DFT reactivity indices in confined many-electron atoms

Jorge Garza, Rubicelia Vargas, Norberto Aquino, K. D. Sen

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 127 KB

english, 2005

4

The electron-propagator approach to conceptual density-functional theory

Junia Melin, Paul W. Ayers, J. V. Ortiz

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

5

A density functional theory-based chemical potential equalisation approach to molecular polarizability

Amita Wadehra, Swapan K. Ghosh

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

6

Relation between the Fukui function and the Coulomb hole

P. Senet, M. Yang

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 68 KB

english, 2005

7

Condensation of the highest occupied molecular orbital within the electron localization function domains

E. Chamorro, M. Duque, C. Cárdenas, J. Santos, W. Tiznado, P. Fuentealba

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 63 KB

english, 2005

8

Molecular quantum similarity using conceptual DFT descriptors

Patrick Bultinck, Ramon Carbó-Dorca

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 93 KB

english, 2005

9

Hardness and excitation energy

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 45 KB

english, 2005

10

Electron localization functions and local measures of the covariance

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 270 KB

english, 2005

11

Geometric interpretation of density displacements and charge sensitivities

Roman F. Nalewajski

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

12

The reaction force: Three key points along an intrinsic reaction coordinate

Peter Politzer, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Bárbara Herrera, Pablo Jaque, Monica C. Concha, Jane S. Murray

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 264 KB

english, 2005

13

On the significance of ELF basins

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 30 KB

english, 2005

14

Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 186 KB

english, 2005

15

Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 56 KB

english, 2005

16

Equalization equations in reactant resolution

Jacek Korchowiec

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 50 KB

english, 2005

17

Separability of local reactivity descriptors

Akhilesh Tanwar, Sourav Pal

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005

18

Generalized density-functional theory: Conquering theN-representability problem with exact functionals for the electron pair density and the second-order reduced density matrix

Paul W. Ayers, Mel Levy

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 83 KB

english, 2005

19

The coordination chemistry of boron porphyrin complexes B2OX2(TpYPP) (X = OH, F; Y = Cl, CH3) and their chemical reactivities

G. I. Cárdenas-Jirón, F. Espinoza-Leyton, T. L. Sordo

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

20

Chemical reactivity of hypervalent silicon compounds: The local hard and soft acids and bases principle viewpoint

Francisco Méndez, María De L. Romero, José L. Gazquez

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

21

Application of localized reactivity index in combination with periodic DFT calculation to rationalize the swelling mechanism of clay type inorganic material

Abhijit Chatterjee

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 183 KB

english, 2005

22

A philicity based analysis of adsorption of small molecules in zeolites

Angeles Cuán, Marcelo Galván, Pratim Kumar Chattaraj

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 74 KB

english, 2005

23

Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 58 KB

english, 2005

24

Performance of density functional theory methods to describe intramolecular hydrogen shifts

Nelly González-Rivas, Andrés Cedillo

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 92 KB

english, 2005

25

Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds to substituted alkenes (Paterno-Büchi reaction): A spin-polarized conceptual DFT approach

B. Pintér, F. De Proft, T. Veszprémi, P. Geerlings

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

26

Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors

G. Gayatri, G. Narahari Sastry

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

27

Investigation of the role of the C-PCM solvent effect in reactivity indices

Piotr Ordon, Akitomo Tachibana

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 61 KB

english, 2005

28

Study of atomic and condensed atomic indices for reactive sites of molecules

P. Kolandaivel, G. Praveena, P. Selvarengan

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 199 KB

english, 2005

29

A conceptual DFT approach towards analysing toxicity

U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan, V. Subramanian

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 249 KB

english, 2005

30

Some late-term thoughts of a density-functional theorist

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 19 KB

english, 2005

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Tor version

Z-Library

Z-Library Since 2009 support@1delivery.pm

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски