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Volume 349; Issue 1-3
Main
Chemical Physics
Volume 349; Issue 1-3
Chemical Physics
Volume 349; Issue 1-3
1
Translational energy distributions in the photodissociation of fluorobenzene
Saulo A. Vázquez
,
Emilio Martínez-Núñez
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 216 KB
Your tags:
english, 2008
2
The photoisomerization of a peptidic derivative of azobenzene: A nonadiabatic dynamics simulation of a supramolecular system
Cosimo Ciminelli
,
Giovanni Granucci
,
Maurizio Persico
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 719 KB
Your tags:
english, 2008
3
Modeling hole transfer in DNA: Low-lying excited states of oxidized cytosine homodimer and cytosine–adenine heterodimer
Daniel Roca-Sanjuán
,
Manuela Merchán
,
Luis Serrano-Andrés
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.11 MB
Your tags:
english, 2008
4
On pseudorotation
Alexander F. Sax
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.69 MB
Your tags:
english, 2008
5
Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine
Ute Werner
,
Roland Mitrić
,
Toshinori Suzuki
,
Vlasta Bonačić-Koutecký
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 376 KB
Your tags:
english, 2008
6
The thermodynamic stability of hydrogen bonded and cation bridged complexes of humic acid models—A theoretical study
Adelia J.A. Aquino
,
Daniel Tunega
,
Hasan Pašalić
,
Georg Haberhauer
,
Martin H. Gerzabek
,
Hans Lischka
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 674 KB
Your tags:
english, 2008
7
Global optimization analysis of CunAum (n + m = 38) clusters: Complementary ab initio calculations
Domingos D.C. Rodrigues
,
Augusto M. Nascimento
,
Hélio A. Duarte
,
Jadson C. Belchior
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.40 MB
Your tags:
english, 2008
8
Reaction path dependent coherent wavepacket dynamics in excited state intramolecular double proton transfer
Kai Stock
,
Christian Schriever
,
Stefan Lochbrunner
,
Eberhard Riedle
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 369 KB
Your tags:
english, 2008
9
Torsional broadening in absorption and emission spectra of bithiophene as calculated by time-dependent density functional theory
Wichard J.D. Beenken
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 289 KB
Your tags:
english, 2008
10
The accuracy of molecular bond lengths computed by multireference electronic structure methods
Ron Shepard
,
Gary S. Kedziora
,
Hans Lischka
,
Isaiah Shavitt
,
Thomas Müller
,
Péter G. Szalay
,
Mihály Kállay
,
Michael Seth
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.01 MB
Your tags:
english, 2008
11
Multireference averaged quadratic coupled-cluster (MR-AQCC) method based on the functional of the total energy
Péter G. Szalay
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 200 KB
Your tags:
english, 2008
12
Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory
Sanghamitra Das
,
Dipayan Datta
,
Rahul Maitra
,
Debashis Mukherjee
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 200 KB
Your tags:
english, 2008
13
The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study
Thomas S. Hofer
,
Bernhard R. Randolf
,
Bernd M. Rode
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.81 MB
Your tags:
english, 2008
14
Polarization and solvatochromic shift of ortho-betaine in water
Tertius L. Fonseca
,
Kaline Coutinho
,
Sylvio Canuto
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 903 KB
Your tags:
english, 2008
15
A graphical unitary group approach-based hybrid density functional theory multireference configuration interaction method
Eric V. Beck
,
Eric A. Stahlberg
,
Larry W. Burggraf
,
Jean-Philippe Blaudeau
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 224 KB
Your tags:
english, 2008
16
Ab initio study of Hg(1S0)⋯ van der Waals complex
Michal Ilčin
,
Vladimír Lukeš
,
Viliam Laurinc
,
Stanislav Biskupič
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 187 KB
Your tags:
english, 2008
17
The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study
Ivana Antol
,
Mario Vazdar
,
Mario Barbatti
,
Mirjana Eckert-Maksić
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 898 KB
Your tags:
english, 2008
18
Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene
Nemanja Gavrilov
,
Susanne Salzmann
,
Christel M. Marian
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 387 KB
Your tags:
english, 2008
19
Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone
Mario Barbatti
,
Adélia J.A. Aquino
,
Hans Lischka
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.04 MB
Your tags:
english, 2008
20
Mechanistic insights into the H + O2 → OH + O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface
György Lendvay
,
Daiqian Xie
,
Hua Guo
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 223 KB
Your tags:
english, 2008
21
Structural and electronic properties of poly(fluorene–vinylene) copolymer and its derivatives: Time-dependent density functional theory investigation
W. Meeto
,
S. Suramitr
,
S. Vannarat
,
S. Hannongbua
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 470 KB
Your tags:
english, 2008
22
Two- and three-state conical intersections in the uracil cation
Spiridoula Matsika
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 336 KB
Your tags:
english, 2008
23
The optimal binding sites of CH4 and CO2 molecules on the metal-organic framework MOF-5: ONIOM calculations
Atchara Pianwanit
,
Chinapong Kritayakornupong
,
Arthit Vongachariya
,
Nattaya Selphusit
,
Tanawut Ploymeerusmee
,
Tawun Remsungnen
,
Duangamol Nuntasri
,
Siegfried Fritzsche
,
Supot Hannongbua
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 393 KB
Your tags:
english, 2008
24
A theoretical study of the electronic structure of the Co2O2 molecule
V. Staemmler
,
P. Reinhardt
,
F. Allouti
,
M.E. Alikhani
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 201 KB
Your tags:
english, 2008
25
Excited electronic and ionized states of N,N-dimethylnitramine
Itamar Borges Jr.
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 300 KB
Your tags:
english, 2008
26
Exciton dynamics in a disordered conjugated polymer: Three-pulse photon-echo and transient grating experiments
J. Sperling
,
A. Nemeth
,
P. Baum
,
F. Šanda
,
E. Riedle
,
H.F. Kauffmann
,
S. Mukamel
,
F. Milota
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 504 KB
Your tags:
english, 2008
27
Structure and energetics of InN and GaN dimers
Lucia Šimová
,
Demeter Tzeli
,
Miroslav Urban
,
Ivan Černušák
,
Giannoula Theodorakopoulos
,
Ioannis D. Petsalakis
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 473 KB
Your tags:
english, 2008
28
Electron correlation and molecular dynamics for excited states and photochemistry
Mario Barbatti
,
Horst Köppel
,
Ron Shepard
,
Péter G. Szalay
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 280 KB
Your tags:
english, 2008
29
IFC (Editorial Board)
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 182 KB
Your tags:
english, 2008
30
Subject Index
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 196 KB
Your tags:
english, 2008
31
A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes
Jesús González-Vázquez
,
Leticia González
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 800 KB
Your tags:
english, 2008
32
Implementation of surface hopping molecular dynamics using semiempirical methods
E. Fabiano
,
T.W. Keal
,
W. Thiel
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 1.36 MB
Your tags:
english, 2008
33
Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis
Werner Kutzelnigg
,
Wenjian Liu
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 252 KB
Your tags:
english, 2008
34
Calculations of photoionization cross-sections with variationally optimized complex Gaussian-type basis functions
Masato Morita
,
Satoshi Yabushita
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 199 KB
Your tags:
english, 2008
35
Water-mediated tautomerization of cytosine to the rare imino form: An ab initio dynamics study
Geza Fogarasi
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 504 KB
Your tags:
english, 2008
36
The role of HOOP-modes in the ultrafast photo-isomerization of retinal models
Oliver Weingart
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 204 KB
Your tags:
english, 2008
37
The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra
Dmitry Shcherbin
,
Kenneth Ruud
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 402 KB
Your tags:
english, 2008
38
Correlation of attack and recoil angles for the Li + HF reaction: An exact quantum mechanical study at low and high total angular momentum
Dimitris Skouteris
,
Stefano Crocchianti
,
Antonio Laganà
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 407 KB
Your tags:
english, 2008
39
Uniting extrinsic vectorization and shell structure for efficient SIMD evaluation of electron repulsion integrals
Tirath Ramdas
,
Gregory K. Egan
,
David Abramson
,
Kim K. Baldridge
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 224 KB
Your tags:
english, 2008
40
An investigation of the electronic structure of some 3-monosubstituted-2-methylpropenes through computational chemistry and photoelectron spectroscopy
Ivânia T.A. Schuquel
,
Lucas C. Ducati
,
Rogério Custodio
,
Roberto Rittner
,
Dieter Klapstein
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 223 KB
Your tags:
english, 2008
41
Pulse-train control of multiphoton transitions in anharmonic progressions: Resonance loci and resonance ridges
Markus Seidl
,
Christoph Uiberacker
,
Werner Jakubetz
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 671 KB
Your tags:
english, 2008
42
On the electronic structure of small cyclic carbon clusters
Kazim E. Yousaf
,
Peter R. Taylor
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 426 KB
Your tags:
english, 2008
43
Theoretical investigation of the structure and the electron-vibrational dynamics of 9,9′-spirobifluorene
Vladimir Lukeš
,
Roland Šolc
,
Franz Milota
,
Jaroslaw Sperling
,
Harald F. Kauffmann
Journal:
Chemical Physics
Year:
2008
Language:
english
File:
PDF, 743 KB
Your tags:
english, 2008
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