Atnaujinkite slapukų nuostatas

9th Congress on Electronic Structure: Principles and Applications (ESPA 2014): A Conference Selection from Theoretical Chemistry Accounts 1st ed. 2016 [Kietas viršelis]

  • Formatas: Hardback, 232 pages, aukštis x plotis: 279x210 mm, weight: 7748 g, 10 Illustrations, color; 20 Illustrations, black and white; VI, 232 p. 30 illus., 10 illus. in color., 1 Hardback
  • Serija: Highlights in Theoretical Chemistry 11
  • Išleidimo metai: 16-Mar-2016
  • Leidėjas: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • ISBN-10: 3662487934
  • ISBN-13: 9783662487938
Kitos knygos pagal šią temą:
  • Formatas: Hardback, 232 pages, aukštis x plotis: 279x210 mm, weight: 7748 g, 10 Illustrations, color; 20 Illustrations, black and white; VI, 232 p. 30 illus., 10 illus. in color., 1 Hardback
  • Serija: Highlights in Theoretical Chemistry 11
  • Išleidimo metai: 16-Mar-2016
  • Leidėjas: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • ISBN-10: 3662487934
  • ISBN-13: 9783662487938
Kitos knygos pagal šią temą:
This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Preface to the ESPA-2014 special issue 1(2)
Manuel F. Ruiz-Lopez
Francisco J. Olivares del Valle
AMOEBA force field parameterization of the azabenzenes
3(12)
David Semrouni
Christopher J. Cramer
Laura Gagliardi
Triplet--singlet gap in structurally flexible organic diradicals
15(10)
Daniel Reta Maneru
Iberio de P. R. Moreira
Francese Illas
Separating nuclear spin isomers using a pump--dump laser scheme
25(8)
Rana Obaid
Daniel Kinzel
Markus Oppel
Leticia Gonzalez
Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
33(8)
Muammar El Khatib
Oriana Brea
Edoardo Fertitta
Gian Luigi Bendazzoli
Stefano Evangelisti
Thierry Leininger
Beate Paulus
Invariant time-dependent exchange perturbation theory and its application to the particles collision problem
41(16)
E. V. Orlenko
T. Latychevskaia
A. V. Evstafev
F. E. Orlenko
On the definition of molecular dynamic magnetizability
57(12)
Paolo Lazzeretti
Toward (car)borane-based molecular magnets
69(8)
Josep M. Oliva
Diego R. Alcoba
Ofelia B. Ona
Alicia Torre
Luis Lain
Josef Michl
Theoretical analysis of vibrational modes in uranyl aquo chloro complexes
77(8)
F. Izquierdo-Ruiz
J. M. Menendez
J. M. Recio
Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents
85(8)
Georgia M. A. Junqueira
Fernando Sato
The driving force role of ruthenacyclobutanes
93(6)
Sai Vikrama Chaitanya Vummaleti
Luigi Cavallo
Albert Poater
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
99(14)
Nicolas Ramos-Berdullas
Ana M. Grana
Marcos Mandado
Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine--Ag20 system
113(14)
Nicolas Ramos-Berdullas
Diego Lopez-Carballeira
Marcos Mandado
Ignacio Perez-Juste
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
127(14)
Jose L. C. Fajin
Filipe Teixeira
Jose R. B. Gomes
M. Natalia D. S. Cordeiro
Structural relaxation effects on the lowest 4f-5d transition of Ce3+ in garnets
141(10)
Quan Manh Phung
Zoila Barandiaran
Luis Seijo
A local topological view of pressure-induced polymorphs in SiO2
151(8)
A. Morales-Garcia
M. Marques
J. M. Menendez
R. Franco
V. G. Baonza
J. M. Recio
Noncovalent interactions in dimers and trimers of SO3 and CO
159(8)
Luis Miguel Azofra
Ibon Alkorta
Steve Scheiner
Is the structure of hydroxide dihydrate OH-(H2O)2? An ab initio path integral molecular dynamics study
167(6)
Yudai Ogata
Yukio Kawashima
Kaito Takahashi
Masanori Tachikawa
Solvation effects on electronic polarization and reactivity indices at the air-water interface: insights from a theoretical study of cyanophenols
173(8)
Marilia T. C. Martins-Costa
Manuel F. Ruiz-Lopez
Electronic structure of kaempferol--Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase
181(10)
Maria del Carmen Ramirez Avi
Ana Africa Marquez Garcia
Francisco Partal Urena
Scavenger mechanism of methylglyoxal by metformin. A DFT study
191(14)
Christian Solis-Calero
Joaquin Ortega-Castro
Juan Frau
Francisco Munoz
Effects of monohydration on an adenine--thymine base pair
205(12)
Sara Watanabe
Yudai Ogata
Tsutomu Kawatsu
Yukio Kawashima
Masanori Tachikawa
DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions
217(8)
Raymond Gruber
Elise Dumont
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian
225
Hugo Gattuso
Xavier Assfeld
Antonio Monari
Manuel F. Ruiz-López, University of Lorraine, Campus Vandoeuvre-lčs-Nancy, Nancy, FranceFrancisco J. Olivares del Valle, University of Badajoz, Badajoz, Spain