Chattaraj, Pratim K. : rechercher sur Z-Library

Chattaraj, Pratim Kumar, Sarkar, Utpal, Roy, Debesh Ranjan

Année:

2004

Langue:

english

Fichier:

PDF, 228 KB

english, 2004

Electrophilicity Index

Journal:

Chemical Reviews

Année:

2006

Langue:

english

Fichier:

PDF, 765 KB

english, 2006

Using QSPR Models to Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyl Congeners

Jaganathan Padmanabhan, Ramakrishnan Parthasarathi, Venkatesan Subramanian, Pratim K. Chattaraj

Journal:

Molecular Informatics

Année:

2007

Langue:

english

Fichier:

PDF, 143 KB

english, 2007

Toward analyzing some neutral and cationic boron–lithium clusters (BxLiy x = 2–6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study

Sateesh Bandaru, Arindam Chakraborty, Santanab Giri, Pratim K. Chattaraj

Journal:

Geerlings, Paul, Ayers, Paul W., Toro-Labbé, Alejandro, Chattaraj, Pratim K., De Proft, Frank

Année:

2012

Langue:

english

Fichier:

PDF, 241 KB

english, 2012

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Journal:

Accounts of Chemical Research

Année:

2012

Langue:

english

Fichier:

PDF, 3.69 MB

english, 2012

HSAB principle

Chattaraj, Pratim K., Lee, Hsing, Parr, Robert G.

Journal:

Journal of the American Chemical Society

Année:

1991

Langue:

english

Fichier:

PDF, 293 KB

english, 1991

Principle of maximum hardness

Parr, Robert G., Chattaraj, Pratim K.

Journal:

Journal of the American Chemical Society

Année:

1991

Langue:

english

Fichier:

PDF, 278 KB

english, 1991

Acidity of meta- and para-substituted aromatic acids: a conceptual DFT study

Gupta, Kartick, Giri, Santanab, Chattaraj, Pratim K.

Journal:

New Journal of Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 550 KB

english, 2008

Stability, Reactivity, and Aromaticity of Compounds of a Multivalent Superatom

Chattaraj, Pratim Kumar, Giri, Santanab

Journal:

Pan, Sudip, Mondal, Sukanta, Chattaraj, Pratim K.

Année:

2007

Langue:

english

Fichier:

PDF, 468 KB

english, 2007

Cucurbiturils as promising hydrogen storage materials: a case study of cucurbit[7]uril

Journal:

New Journal of Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 2.46 MB

english, 2013

Hydrogen Storage in Clathrate Hydrates

Chattaraj, Pratim Kumar, Bandaru, Sateesh, Mondal, Sukanta

Journal:

Chattaraj, Pratim K., Schleyer, Paul v. R.

Année:

2011

Langue:

english

Fichier:

PDF, 2.65 MB

english, 2011

An ab initio study resulting in a greater understanding of the HSAB principle

Journal:

Journal of the American Chemical Society

Année:

1994

Langue:

english

Fichier:

PDF, 584 KB

english, 1994

Net Electrophilicity

Chattaraj, Pratim Kumar, Chakraborty, Arindam, Giri, Santanab

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2009

Scrutiny of the HSAB Principle in Some Representative Acid−Base Reactions

Chattaraj, Pratim K., Gómez, Badhin, Chamorro, E., Santos, J., Fuentealba, P.

Journal:

Chattaraj, Pratim K., Ayers, Paul W., Melin, Junia

Année:

2001

Langue:

english

Fichier:

PDF, 134 KB

english, 2001

B182−: a quasi-planar bowl member of the Wankel motor family

Moreno, Diego, Pan, Sudip, Zeonjuk, Lei Liu, Islas, Rafael, Osorio, Edison, Martínez-Guajardo, Gerardo, Chattaraj, Pratim K., Heine, Thomas, Merino, Gabriel

Journal:

Chemical Communications

Année:

2014

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2014

Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions

Journal:

Chakraborty, Arindam, Giri, Santanab, Chattaraj, Pratim Kumar

Année:

2007

Langue:

english

Fichier:

PDF, 120 KB

english, 2007

Trapping of noble gases (He–Kr) by the aromatic H3+ and Li3+ species: a conceptual DFT approach

Journal:

New Journal of Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 977 KB

english, 2010

Cucurbit[6]uril: A Possible Host for Noble Gas Atoms

Pan, Sudip, Mandal, Subhajit, Chattaraj, Pratim K.

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 4.32 MB

english, 2015

Orbital free DFT versus single density equation: a perspective through quantum domain behavior of a classically chaotic system

Chakraborty, Debdutta, Kar, Susmita, Chattaraj, Pratim Kumar

Journal:

Pan, Sudip, Saha, Ranajit, Mandal, Subhajit, Mondal, Sukanta, Gupta, Ashutosh, Fernández Herrera, María A, Merino, Gabriel, Chattaraj, Pratim Kumar

Année:

2015

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2015

Selectivity in Gas Adsorption by Molecular Cucurbit[6]uril

Journal:

The Journal of Physical Chemistry C

Année:

2016

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2016

Solution of the “Classical” Schrödinger equation for a driven symmetric triple well: A comparison with its classical counterpart

Kar, Susmita, Kumar Chattaraj, Pratim

Journal:

Pan, Sudip, Jana, Gourhari, Gupta, Ashutosh, Merino, Gabriel, Chattaraj, Pratim K.

Année:

2016

Langue:

english

Fichier:

PDF, 2.97 MB

english, 2016

Endohedral Gas Adsorption by Cucurbit[7]uril: A Theoretical Study

Journal:

Mondal, Sukanta, Goswami, Tamal, Jana, Gourhari, Misra, Anirban, Chattaraj, Pratim Kumar

Année:

2017

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2017

A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2018

Intriguing Structural, Bonding and Reactivity Features in Some Beryllium Containing Complexes

Pan, Sudip, Jana, Gourhari, Saha, Ranajit, Zhao, Lili, Chattaraj, Pratim

Journal:

Nambiar, Sachin Ramesh, Jana, Gourhari, Chattaraj, Pratim Kumar

Année:

2020

Fichier:

PDF, 3.62 MB

2020

Can superalkalis and superhalogens improve the efficacy of redox reactions?

Journal:

Pratim K. Chattaraj, Swapan K. Ghosh, Shubin Liu, Robert G. Parr

Année:

2021

Fichier:

PDF, 570 KB

2021

Exchange—correlation potential and excited-state density functional theory

Journal:

Andrés Cedillo, Pratim K. Chattaraj, Robert G. Parr

Année:

1996

Langue:

english

Fichier:

PDF, 545 KB

english, 1996

Atoms-in-molecules partitioning of a molecular density

Journal:

Sudip Pan, Santanab Giri, Pratim K. Chattaraj

Année:

2000

Langue:

english

Fichier:

PDF, 335 KB

english, 2000

A computational study on the hydrogen adsorption capacity of various lithium—Doped boron hydrides

Journal:

Journal of Computational Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 375 KB

english, 2012

The maximum hardness principle in the Gyftopoulos-Hatsopoulos three-level model for an atomic or molecular species and its positive and negative ions

Pratim K. Chattaraj, Guang H. Liu, Robert G. Parr

Journal:

Pratim K. Chattaraj, Andrés Cedillo, Robert G. Parr

Année:

1995

Langue:

english

Fichier:

PDF, 304 KB

english, 1995

Chemical softness in model electronic systems: dependence on temperature and chemical potential

Journal:

Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 777 KB

english, 1996

Bonding and aromaticity in an all-metal sandwich-like compound,

Pratim Kumar Chattaraj, Debesh Ranjan Roy, Soma Duley

Journal:

Soma Duley, Santanab Giri, Narayanasami Sathyamurthy, Rafael Islas, Gabriel Merino, Pratim Kumar Chattaraj

Année:

2008

Langue:

english

Fichier:

PDF, 415 KB

english, 2008

Aromaticity and hydrogen storage capability of planar and rings

Journal:

Santanab Giri, David Zhigang Wang, Pratim Kumar Chattaraj

Année:

2011

Langue:

english

Fichier:

PDF, 871 KB

english, 2011

Catalyst electronic polarizability and enantiomeric excess in asymmetric hydrogenation

Journal:

Tetrahedron

Année:

2010

Langue:

english

Fichier:

PDF, 805 KB

english, 2010

Cracking of n-heptane in HZSM-5 zeolite

B. Gómez, J.M. Martínez-Magadán, U. Sarkar, Pratim K. Chattaraj

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2005

Langue:

english

Fichier:

PDF, 224 KB

english, 2005

Intermolecular ligand exchange in alkyltin trihalides: Semiempirical and density functional theory calculations

Bellie Sundaram Krishnamoorthy, Ravichandran Lalitha, Krishnaswamy Panchanatheswaran, Pratim Kumar Chattaraj

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2006

Langue:

english

Fichier:

PDF, 275 KB

english, 2006

Conceptual aspects of electron densities and density functionals

Pratim K. Chattaraj, Ajit J. Thakkar

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2010

Langue:

english

Fichier:

PDF, 96 KB

english, 2010

Chemical bonding and reactivity: a local thermodynamic viewpoint

Pratim K. Chattaraj, E. Chamorro, P. Fuentealba

Journal:

Arindam Chakraborty, Ranjita Das, Santanab Giri, Pratim Kumar Chattaraj

Année:

1999

Langue:

english

Fichier:

PDF, 443 KB

english, 1999

Net reactivity index (Δω)

Journal:

Journal of Physical Organic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2011

An Atom Counting QSPR Protocol

Santanab Giri, Dehesh R. Roy, Sofie Van Damme, Patrick Bultinck, Venkatesan Subramanian, Pratim K. Chattaraj

Journal:

Molecular Informatics

Année:

2008

Langue:

english

Fichier:

PDF, 307 KB

english, 2008

An Atom Counting QSPR Protocol

Santanab Giri, Debesh R. Roy, Sofie Van Damme, Patrick Bultinck, Venkatesan Subramanian, Pratim K. Chattaraj

Journal:

Molecular Informatics

Année:

2008

Fichier:

PDF, 81 KB

2008

A philicity based analysis of adsorption of small molecules in zeolites

Angeles Cuán, Marcelo Galván, Pratim Kumar Chattaraj

Journal:

Journal of Chemical Sciences

Année:

2005

Langue:

english

Fichier:

PDF, 74 KB

english, 2005

Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules

Jorge Garza, Rubicelia Vargas, Andrés Cedillo, Marcelo Galván, Pratim Kumar Chattaraj

Journal:

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

Année:

2006

Langue:

english

Fichier:

PDF, 263 KB

english, 2006

Local hardness: a critical account

Pratim K. Chattaraj, Debesh R. Roy, Paul Geerlings, Miquel Torrent-Sucarrat

Journal:

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

Année:

2007

Langue:

english

Fichier:

PDF, 280 KB

english, 2007

Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study

Pratim Kumar Chattaraj, Ranjita Das, Soma Duley, Jean-Louis Vigneresse

Journal:

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

Année:

2012

Langue:

english

Fichier:

PDF, 566 KB

english, 2012

Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach

Santanab Giri, Arindam Chakraborty, Pratim Kumar Chattaraj

Journal:

Journal of Molecular Modeling

Année:

2011

Langue:

english

Fichier:

PDF, 311 KB

english, 2011

Arsenic toxicity: an atom counting and electrophilicity-based protocol

Debesh R. Roy, Santanab Giri, Pratim K. Chattaraj

Journal:

Molecular Diversity

Année:

2009

Langue:

english

Fichier:

PDF, 204 KB

english, 2009

Analyzing the efficiency of Mn–(C2H4) (M

Arindam Chakraborty, Santanab Giri, Pratim Kumar Chattaraj

Journal:

Structural Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 719 KB

english, 2011

Comment on “Ruling Out Any Electrophilicity Equalization Principle”

Chattaraj, Pratim Kumar, Giri, Santanab, Duley, Soma

Journal: