000			04500nam a22004215i 4500
001			978-94-007-0919-5
003			DE-He213
005			20140220083338.0
007			cr nn 008mamaa
008			120101s2012 ne | s |||| 0|eng d
020			_a9789400709195 _9978-94-007-0919-5
024	7		_a10.1007/978-94-007-0919-5 _2doi
050		4	_aQD450-801
072		7	_aPNRP _2bicssc
072		7	_aSCI013050 _2bisacsh
082	0	4	_a541.2 _223
100	1		_aLeszczynski, Jerzy. _eeditor.
245	1	0	_aPractical Aspects of Computational Chemistry I _h[electronic resource] : _bAn Overview of the Last Two Decades and Current Trends / _cedited by Jerzy Leszczynski, Manoj K. Shukla.
264		1	_aDordrecht : _bSpringer Netherlands, _c2012.
300			_aXV, 680p. 231 illus., 138 illus. in color. _bonline resource.
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _bPDF _2rda
505	0		_aModels—experiment—computation: a history of ideas in structural chemistry -- Many-Body Brillouin-Wigner Theories: Development and Prospects -- Multireference state-specific coupled cluster theory with a complete active space reference -- Relativistic effects in chemistry and a two-Component theory -- On the electronic, vibrational and relativistic contributions to the linear and nonlinear optical properties of molecules -- Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem -- Electronic structure of solids and surfaces with WIEN2k -- Model core potential method in the first decade of the XXI century -- Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules -- Relativistic Quantum Monte Carlo Method -- Computer Aided Nanomaterials Design – Selfassembly, Nanooptics, Molecular electronics/spintronics, and Fast DNA sequencing -- Computational Molecular Engineering for Nanodevices and Nanosystems -- Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction.
520			_aPractical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answered) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, multireference state-specific coupled cluster theory, relativistic effect in chemistry, linear and nonlinear optical properties of molecules, solution to Kohn-Sham problem, electronic structure of solid state materials, development of model core potential, quantum Monte Carlo method, nano and molecular electronics, dynamics of photodimerization and excited states, intermolecular interactions, hydrogen bonding and non-hydrogen bonding interactions, conformational flexibility, metal cations in zeolite catalyst and interaction of nucleic acid bases with minerals. This volume is aimed at theoretical and computational chemists, physical chemists, materials scientists, and particularly those who are eager to apply computational chemistry methods to problem of chemical and physical importance. This book will provide valuable information to undergraduate, graduate, and PhD students as well as to established researchers.
650		0	_aChemistry.
650	1	4	_aChemistry.
650	2	4	_aTheoretical and Computational Chemistry.
650	2	4	_aTheoretical, Mathematical and Computational Physics.
700	1		_aShukla, Manoj K. _eeditor.
710	2		_aSpringerLink (Online service)
773	0		_tSpringer eBooks
776	0	8	_iPrinted edition: _z9789400709188
856	4	0	_uhttp://dx.doi.org/10.1007/978-94-007-0919-5
912			_aZDB-2-CMS
999			_c104286 _d104286