000			03862nam a22003615i 4500
001			324161
003			MX-SnUAN
005			20160429161703.0
007			cr nn 008mamaa
008			160111s2015 gw | s |||| 0|eng d
020			_a9783662478455 _9978-3-662-47845-5
035			_avtls000424721
039		9	_y201601111056 _zstaff
050		4	_aQD450-801
245	1	0	_aGuosen yan : _ba festschrift from theoretical chemistry accounts / _cedited by Hua Guo, Daiqian Xie, Weitao Yang.
264		1	_aBerlin, Heidelberg : _bSpringer Berlin Heidelberg : _bSpringer, _c2015.
300			_avi, 209 páginas : _b133 ilustraciones, 99 ilustraciones en color.
336			_atexto _btxt _2rdacontent
337			_acomputadora _bc _2rdamedia
338			_arecurso en línea _bcr _2rdacarrier
347			_aarchivo de texto _bPDF _2rda
490	0		_aHighlights in Theoretical Chemistry, _x2194-8666 ; _v8
500			_aSpringer eBooks
505	0		_aA tribute to Guosen Yan -- Iron Carbonyl Thioboronyls: Effect of Substitution of Sulfur for Oxygen in the Viability of Binuclear Complexes towards Dissociation Reactions -- First-Principles Investigations on the Anisotropic Charge Transport in 4,4'-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1'-biphenyl Single Crystal -- DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells -- Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) -- Thermal Decomposition of FOX-7 Studied by Ab Initio Molecular Dynamics Simulations -- Adsorption of Water Molecules on Sodium-Chloride Trimer -- Numerical solution of solvent reorganization energy and its application in electron transfer reaction -- Microwave and Infrared Spectra of CO-(pH2)2, CO-(oD2)2, and Mixed CO-pH2-He Trimers -- NO adsorption and transformation on the BaO surfaces from density functional theory calculations -- State-to-state quantum versus classical dynamics study of the OH+CO?H+CO2 reaction in full dimensions (J=0): Checking the validity of the quasiclassical trajectory method -- How the Molecular Face and the Interaction Vary as H atom approach H2 molecule -- A Comparison Study of the H+CH4 and H+SiH4 Reactions with Eight-dimensional Quantum Dynamics: Normal Mode versus Local Mode in the Reactant Molecule Vibration -- Electrostatic Potentials of Camptothecin and its Analogues -- Analysis on a failure of the CC2 coupled-cluster method for bond lengths of SnO and PbO -- The Combined CASPT2 and CASSCF Studies on Photolysis of 3-Thienyldiazomethane and Subsequent Reactions -- Theoretical study on the working mechanism of a reversible light-driven rotary molecular motor -- Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: A computational study.-State-to-state quantum dynamics of the N(4S) + C2( 1?+) ?CN( 2?+) + C(3P) reaction quantum dynamics -- Stereoselective Inclusion Mechanism of Ketoprofen into ?-Cyclodextrin: Insights from Molecular Dynamics Simulations and Free Energy Calculations -- Testing exchange-correlation functionals at fractional electron numbers -- A new ab initio potential energy surface and infrared spectra for the He-CS2 complex -- Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1?x alloys.
590			_aPara consulta fuera de la UANL se requiere clave de acceso remoto.
700	1		_aGuo, Hua, _eeditor. _9363058
700	1		_aXie, Daiqian, _eeditor. _9369911
700	1		_aYang, Weitao, _eeditor. _9369912
710	2		_aSpringerLink (Servicio en línea) _9299170
776	0	8	_iEdición impresa: _z9783662478448
856	4	0	_uhttp://remoto.dgb.uanl.mx/login?url=http://dx.doi.org/10.1007/978-3-662-47845-5 _zConectar a Springer E-Books (Para consulta externa se requiere previa autentificación en Biblioteca Digital UANL)
942			_c14
999			_c324161 _d324161