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tiechong

金虫 (著名写手)

应助: 9 (幼儿园)
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散金: 321
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帖子: 1094
在线: 391.7小时
虫号: 793352
注册: 2009-06-13
专业: 无机药物化学
管辖: 量子化学

[交流] 【整理】PCCP上的09年的TDDFT专辑已有1人参与

按照DOI可以很容易的找到需要的文章

Guest Editors:
Miguel A. L. Marques and Angel Rubio
On the proton transfer mechanism in ammonia-bridged
7-hydroxyquinoline: a TDDFT molecular dynamics study
Matteo Guglielmi, Ivano Tavernelli and Ursula
Rothlisberger, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b903136g
Chemical and protein shifts in the spectrum of the
photoactive yellow protein: a time-dependent density
functional theory/molecular mechanics study
Eneritz Muguruza González, Leonardo Guidoni and Carla
Molteni, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b902615k
Excitation energies from ground-state densityfunctionals
by means of generator coordinates
E. Orestes, A. B. F. da Silva and K. Capelle, Phys. Chem.
Chem. Phys., 2009
DOI: 10.1039/b902529d
A time-dependent density-functional approach to
nonadiabatic electron-nucleus dynamics: formulation
and photochemical application
Hirotoshi Hirai and Osamu Sugino, Phys. Chem. Chem.
Phys., 2009
DOI: 10.1039/b901144g
Wavepacket basis for time-dependent processes and its
application to relaxation in resonant electronic transport
Peter Bokes, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b902501d
Can phthalocyanines and their substituted -para-
(methoxy)phenyl derivatives act as photosensitizers in
photodynamic therapy? A TD-DFT study
Angelo Domenico Quartarolo, Ida Lanzo, Emilia Sicilia and
Nino Russo, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b819064j
Substituent effects on the light-induced C–C and C–Br
bond activation in (bisphosphine)( 2-tolane)Pt0
complexes. A TD-DFT study
Daniel Escudero, Mariana Assmann, Anne Pospiech,
Wolfgang Weigand and Leticia González, Phys. Chem.
Chem. Phys., 2009
DOI: 10.1039/b903603b
Photodegradation mechanism of the common nonsteroid
anti-inflammatory drug diclofenac and its
carbazole photoproduct
Klefah A. K. Musa and Leif A. Eriksson, Phys. Chem. Chem.
Phys., 2009
DOI: 10.1039/b900144a
Computation of accurate excitation energies for large
organic molecules with double-hybrid density
functionals
Lars Goerigk, Jonas Moellmann and Stefan Grimme, Phys.
Chem. Chem. Phys., 2009
DOI: 10.1039/b902315a
Time-dependent current density functional theory via
time-dependent deformation functional theory: a
constrained search formulation in the time domain
I. V. Tokatly, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b903666k
Photoabsorption spectra from adiabatically exact timedependent
density-functional theory in real time
Mark Thiele and Stephan Kümmel, Phys. Chem. Chem.
Phys., 2009
DOI: 10.1039/b902567g
Double excitation effect in non-adiabatic time-dependent
density functional theory with an analytic construction
of the exchange–correlation kernel in the common
energy denominator approximation
Oleg V. Gritsenko and Evert Jan Baerends, Phys. Chem.
Chem. Phys., 2009
DOI: 10.1039/b903123e
Physical signatures of discontinuities of the timedependent
exchange–correlation potential
Daniel Vieira, K. Capelle and C. A. Ullrich, Phys. Chem.
Chem. Phys., 2009
DOI: 10.1039/b902613d
Autoionizing resonances in time-dependent density
functional theory
August J. Krueger and Neepa T. Maitra, Phys. Chem.
Chem. Phys., 2009
DOI: 10.1039/b902787d
The polarizability in solution of tetra-phenyl-porphyrin
derivatives in their excited electronic states: a PCM/TDDFT
study
Roberto Improta, Camilla Ferrante, Renato Bozio and
Vincenzo Barone, Phys. Chem. Chem. Phys., 2009
DOI: 10.1039/b902521a
A new generalized Kohn–Sham method for fundamental
band-gaps in solids
Helen R. Eisenberg and Roi Baer, Phys. Chem. Chem.
Phys., 2009
DOI: 10.1039/b902589h

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