عنوان

Chemical reactivity theory

کد کشور

IR

شماره

E-8654

زبان متن نوشتاري يا گفتاري و مانند آن

انگلیسی

کشور محل نشر

IR

عنوان اصلي

Chemical reactivity theory

نام عام مواد

[Book]

ساير اطلاعات عنواني

:a density functional view

نام نخستين پديدآور

/ edited by Pratim Kumar Chattaraj

محل نشرو پخش و غیره

Boca Raton

نام ناشر، پخش کننده و غيره

: CRC Press/Taylor & Francis,

تاریخ نشرو بخش و غیره

, c2009.

نام خاص و کميت اثر

xvii, 576 p., [16] p. of plates

ساير جزييات

: ill. (some col.)

ابعاد

; 25 cm.

متن يادداشت

Print - Electronic

متن يادداشت

Includes bibliographical references and index.

متن يادداشت

How I came about working in conceptual DFT / Robert G. Parr -- Chemical reactivity concepts in density functional theory / Josae L. Gaazquez -- Quantum chemistry of bonding and interactions / P. Kolandaivel, P. Venuvanalingam, and G. Narahari Sastry -- Concepts in electron density / B.M. Deb -- Atoms and molecules: a momentum space perspective / Shridhar R. Gadre and P. Balanarayan -- Time-dependant density functional theory of many-electron systems / Swapan K. Ghosh --Exchange-correlation potential of Kohn-Sham theory: a physical perspective / Manoj K. Harbola -- Time-dependant density functional theory from a Bohmian perspective / aAngel S. Sanz ... [et al.] -- Time-independent theories for a single excited state / aA. Nagy, M. Levy, and Paul W. Ayers -- Spin-polarized density functional theory: chemical reactivity / Rubicelia Vargas and Marcelo Galvaan -- Hardness of closed systems / Ralph G. Pearson -- Fukui function and local softness as reactivity descriptors / Asit K. Chandra and Minh Tho Nguyen -- Electrophilicity / Shubin Liu -- Application of density functional theory in organometallic complexes: a case study of Cp2M fragment (M=Ti, Zr) in C-C coupling and decoupling reactions / Susmita De and Eluvathingal D. Jemmis -- Atoms in molecules and population analysis / Patrick Bultinck and Paul Popelier -- Molecular quantum similarity / Patrick Bultinck, Sofie Van Damme, and Ramon Carbao-Dorca -- The electrostatic potential as a guide to molecular interactive behavior / Peter Politzer and Jane S. Murray -- Fukui function / Paul W. Ayers, Weitao Yang, and Libero J. Bartolotti -- Shape function / Paul W. Ayers and Andraes Cedillo -- An introduction to the electron localization function / P. Fuentealba, D. Guerra, and A. Savin -- Reaction force: a rigorously defined approach to analyzing chemical and physical processes / Alejandro Toro-Labbae ... [et al.] -- Characterization of changes in chemical reactions by bond order and valence indices / Gyeorgy Lendvay -- Variation of local reactivity during molecular vibrations, internal rotations, and chemical reactions / S. Giri, D.R. Roy, and P.K. Chattaraj -- Reactivity and polarizability responses / Patrick Senet -- External field effects and chemical reactivity / Rahul Kar and Sourav Pal -- Solvent effects and chemical reactivity / V. Subramanian -- Conceptual density functional theory: toward an alternative understanding of noncovalent interactions / Paul Geerlings -- Aromaticity and chemical reactivity / Eduard Matito ... [et al.] -- Multifold aromaticity, multifold antiaromaticity, and conflicting aromaticity: implications for stability and reactivity of clusters / Dmitry Yu. Zubarev, Alina P. Sergeeva, and Alexander I. Boldyrev -- Probing the coupling between electronic and geometric structure of open and closed molecular systems / Roman F. Nalewajski -- Predicting chemical reactivity and bioactivity of molecules from structure / Subhash C. Basak ... [et al.] -- Chemical reactivity: industrial application / Abhijit Chatterjee -- Electronic structure of confined atoms / Jorge Garza, Rubicelia Vargas, and K.D. Sen -- Computation of reactivity indices: integer discontinuity and temporary anions / Frank De Proft and David J. Tozer.

موضوع مستند نشده

Density functionals.

موضوع مستند نشده

Electron distribution.

موضوع مستند نشده

Chemical reaction, Conditions and laws of.

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

Chattaraj, Pratim Kumar

کشور

ایران

نام ميزبان

Chemical reactivity theory: a density functional view

شماره دسترسي

عادی

اطلاعات مختصر

عادی

نام الکترونيکي

E-8654.pdf

بيت در ثانيه

0

ارتباط براي تسهيلات دسترسي

ایمانی

نوع فرمت الکترونيکي

متن

اندازه فايل

0

شماره کنترل رکورد

E-8654

يادداشت عمومي

انگلیسی

وضعیت فهرست نویسی

old catalog

فرمت انتشار

pe

نوع ماده

BL

پیشوند ISBD اعمال شده است

1

سطح دسترسي

a

تكميل شده

Y