Search Results

There are 10471 results for: content related to: Density dynamics in some quantum systems

  1. An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach

    A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences

    Arindam Chakraborty, Soma Duley, Santanab Giri, Pratim Kumar Chattaraj, Pages: 157–201, 2012

    Published Online : 24 SEP 2012, DOI: 10.1002/9781118431740.ch7

  2. A coupled-cluster study on the noble gas binding ability of metal cyanides versus metal halides (metal = Cu, Ag, Au)

    Journal of Computational Chemistry

    Volume 36, Issue 29, November 5, 2015, Pages: 2168–2176, Sudip Pan, Ashutosh Gupta, Ranajit Saha, Gabriel Merino and Pratim K. Chattaraj

    Version of Record online : 24 SEP 2015, DOI: 10.1002/jcc.24190

  3. Quantum fluid density functional theory of time-dependent processes

    International Journal of Quantum Chemistry

    Volume 69, Issue 3, 1998, Pages: 279–291, P. K. Chattaraj, S. Sengupta and A. Poddar

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)69:3<279::AID-QUA7>3.0.CO;2-S

  4. Reactivity dynamics of a confined molecule in presence of an external magnetic field

    International Journal of Quantum Chemistry

    Volume 115, Issue 3, February 5, 2015, Pages: 144–157, Munmun Khatua, Utpal Sarkar and Pratim Kumar Chattaraj

    Version of Record online : 9 OCT 2014, DOI: 10.1002/qua.24801

  5. You have free access to this content
    Chemical reactivity through structure-stability landscape

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1421–1429, Ranjita Das, Jean-Louis Vigneresse and Pratim Kumar Chattaraj

    Version of Record online : 16 MAY 2014, DOI: 10.1002/qua.24706

  6. Is There a Minimum Electrophilicity Principle in Chemical Reactions?

    Chinese Journal of Chemistry

    Volume 25, Issue 10, October, 2007, Pages: 1439–1444, Siamak NOORIZADEH

    Version of Record online : 16 OCT 2007, DOI: 10.1002/cjoc.200790266

  7. Studies of chemical hardness and Fukui function using the exact solution of the density functional theory

    International Journal of Quantum Chemistry

    Volume 81, Issue 1, 2001, Pages: 4–10, K. Senthilkumar, M. Ramaswamy and P. Kolandaivel

    Version of Record online : 15 NOV 2000, DOI: 10.1002/1097-461X(2001)81:1<4::AID-QUA3>3.0.CO;2-V

  8. Studies of isomer stability using the maximum hardness principle (MHP)

    International Journal of Quantum Chemistry

    Volume 76, Issue 5, 2000, Pages: 648–655, N. Jayakumar and P. Kolandaivel

    Version of Record online : 24 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:5<648::AID-QUA7>3.0.CO;2-Y

  9. Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

    International Journal of Quantum Chemistry

    Volume 113, Issue 18, September 15, 2013, Pages: 2163–2171, Mihai V. Putz and Pratim K. Chattaraj

    Version of Record online : 4 JUN 2013, DOI: 10.1002/qua.24473

  10. Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study

    ChemistrySelect

    Volume 1, Issue 18, November 1, 2016, Pages: 5842–5849, Gourhari Jana, Ranajit Saha, Dr. Sudip Pan, Anand Kumar, Prof. Gabriel Merino and Prof. Pratim K. Chattaraj

    Version of Record online : 11 NOV 2016, DOI: 10.1002/slct.201601245

  11. Tautomerism and the maximum hardness principle

    International Journal of Quantum Chemistry

    Volume 106, Issue 8, 2006, Pages: 1723–1735, Yi-Liang Zhang and Zhong-Zhi Yang

    Version of Record online : 1 FEB 2006, DOI: 10.1002/qua.20952

  12. Three-dimensional networks containing rectangular Sr4 and Ba4 units: Synthesis, structure, bonding, and potential application for Ne gas separation

    International Journal of Quantum Chemistry

    Volume 115, Issue 20, October 15, 2015, Pages: 1501–1510, Subhajit Mandal, Sudip Pan, Dibakar Deb, Santanab Giri, Soma Duley, Slavko Radenković, David L. Cooper, Patrick Bultinck, Anakuthil Anoop, Manish Bhattacharjee and Pratim K. Chattaraj

    Version of Record online : 4 SEP 2015, DOI: 10.1002/qua.24970

  13. 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

    International Journal of Quantum Chemistry

    Volume 112, Issue 3, 5 February 2012, Pages: 695–702, Sateesh Bandaru, Arindam Chakraborty, Santanab Giri and Pratim K. Chattaraj

    Version of Record online : 8 MAR 2011, DOI: 10.1002/qua.23055

  14. Bonding, aromaticity, and structure of trigonal dianion metal clusters

    Journal of Computational Chemistry

    Volume 31, Issue 9, 15 July 2010, Pages: 1815–1821, Santanab Giri, Debesh Ranjan Roy, Soma Duley, Arindam Chakraborty, Ramakrishnan Parthasarathi, Munusamy Elango, Ramadoss Vijayaraj, Venkatesan Subramanian, Rafael Islas, Gabriel Merino and Pratim Kumar Chattaraj

    Version of Record online : 17 NOV 2009, DOI: 10.1002/jcc.21452

  15. Charge-based DFT descriptors for Diels-Alder reactions

    Journal of Physical Organic Chemistry

    Volume 26, Issue 2, February 2013, Pages: 187–193, Kartick Gupta, Santanab Giri and P. K. Chattaraj

    Version of Record online : 4 JUL 2012, DOI: 10.1002/poc.2987

  16. Alkylation of enolates: An electrophilicity perspective

    International Journal of Quantum Chemistry

    Volume 106, Issue 4, 2006, Pages: 852–862, M. Elango, R. Parthasarathi, V. Subramanian and P. K. Chattaraj

    Version of Record online : 6 OCT 2005, DOI: 10.1002/qua.20844

  17. DFT study of some aliphatic amines using generalized philicity concept

    International Journal of Quantum Chemistry

    Volume 101, Issue 6, 2005, Pages: 690–702, P. K. Chattaraj, U. Sarkar, R. Parthasarathi and V. Subramanian

    Version of Record online : 1 NOV 2004, DOI: 10.1002/qua.20334

  18. C5Li7+ and O2Li5+ as Noble-Gas-Trapping Agents

    Chemistry - A European Journal

    Volume 19, Issue 7, February 11, 2013, Pages: 2322–2329, Sudip Pan, Maryel Contreras, Jonathan Romero, Prof. Andres Reyes, Prof. Pratim K. Chattaraj and Prof. Gabriel Merino

    Version of Record online : 7 JAN 2013, DOI: 10.1002/chem.201203245

  19. Quantum analogue of the Kolmogorov–Arnold–Moser transition in different quantum anharmonic oscillators

    International Journal of Quantum Chemistry

    Volume 100, Issue 3, 2004, Pages: 254–276, P. K. Chattaraj, B. Maiti and S. Sengupta

    Version of Record online : 30 JUL 2004, DOI: 10.1002/qua.20161

  20. Electronegativity dynamics in a chemical reaction

    International Journal of Quantum Chemistry

    Volume 49, Issue 5, 15 February 1994, Pages: 705–725, P. K. Chattaraj and S. Nath

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560490513