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Contents list for Physical Chemistry Chemical Physics, issue 22, 2009
Time-dependent density-functional theory
Phys. Chem. Chem. Phys., 2009, 11, 4436
DOI: 10.1039/b908105b
Front and Back Matter
Front cover
Phys. Chem. Chem. Phys., 2009, 11, 4421
DOI: 10.1039/b909471g
Inside front cover
Phys. Chem. Chem. Phys., 2009, 11, 4422
DOI: 10.1039/b909472p
Contents
Phys. Chem. Chem. Phys., 2009, 11, 4423
DOI: 10.1039/b909473n
Time-dependent density functional theory of high excitations: to infinity, and beyond
Meta van Faassen and Kieron Burke,
Phys. Chem. Chem. Phys., 2009, 11, 4437
DOI: 10.1039/b901402k
Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study
Stephan Sagmeister and Claudia Ambrosch-Draxl,
Phys. Chem. Chem. Phys., 2009, 11, 4451
DOI: 10.1039/b903676h
TD-DFT calculations of electronic spectra of hydrogenated protonated polycyclic aromatic hydrocarbon (PAH) molecules: implications for the origin of the diffuse interstellar bands?
Mark Hammonds, Amit Pathak and Peter J. Sarre,
Phys. Chem. Chem. Phys., 2009, 11, 4458
DOI: 10.1039/b903237a
TDDFT diagnostic testing and functional assessment for triazene chromophores
Michael J. G. Peach, C. Ruth Le Sueur, Kenneth Ruud, Maxime Guillaume and David J. Tozer,
Phys. Chem. Chem. Phys., 2009, 11, 4465
DOI: 10.1039/b822941d
An ab initio and TD-DFT study of solvent effect contributions to the electronic spectrum of Nile Red
Patrick Owen Tuck, Robert Christopher Mawhinney and Manit Rappon,
Phys. Chem. Chem. Phys., 2009, 11, 4471
DOI: 10.1039/b902528f
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
Daniele Varsano, Leonardo A. Espinosa-Leal, Xavier Andrade, Miguel A. L. Marques, Rosa di Felice and Angel Rubio,
Phys. Chem. Chem. Phys., 2009, 11, 4481
DOI: 10.1039/b903200b
Second-order nonlinear optical properties of transition metal clusters [MoS4Cu4X2Py2] (M = Mo, W; X = Br, I)
Qiaohong Li, Kechen Wu, Yongqin Wei, Rongjian Sa, Yiping Cui, Canggui Lu, Jing Zhu and Jiangang He,
Phys. Chem. Chem. Phys., 2009, 11, 4490
DOI: 10.1039/b903582f
Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory
Bryan M. Wong, Manuel Piacenza and Fabio Della Sala,
Phys. Chem. Chem. Phys., 2009, 11, 4498
DOI: 10.1039/b901743g
Time-dependent current-density functional theory for generalized open quantum systems
Joel Yuen-Zhou, César Rodríguez-Rosario and Alán Aspuru-Guzik,
Phys. Chem. Chem. Phys., 2009, 11, 4509
DOI: 10.1039/b903064f
Optical and magnetic properties of boron fullerenes
Silvana Botti, Alberto Castro, Nektarios N. Lathiotakis, Xavier Andrade and Miguel A. L. Marques,
Phys. Chem. Chem. Phys., 2009, 11, 4523
DOI: 10.1039/b902278c
Inhomogeneous STLS theory and TDCDFT
John F. Dobson,
Phys. Chem. Chem. Phys., 2009, 11, 4528
DOI: 10.1039/b904385n
Bound states in time-dependent quantum transport: oscillations and memory effects in current and density
E. Khosravi, G. Stefanucci, S. Kurth and E.K.U. Gross,
Phys. Chem. Chem. Phys., 2009, 11, 4535
DOI: 10.1039/b906528h
Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability
Abdelsalam Mohammed, Hans Ågren and Patrick Norman,
Phys. Chem. Chem. Phys., 2009, 11, 4539
DOI: 10.1039/b903250a
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, 11, 4549
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, 11, 4556
DOI: 10.1039/b902615k
Excitation energies from ground-state density-functionals by means of generator coordinates
E. Orestes, A. B. F. da Silva and K. Capelle,
Phys. Chem. Chem. Phys., 2009, 11, 4564
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, 11, 4570
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, 11, 4579
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, 11, 4586
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, 11, 4593
DOI: 10.1039/b903603b
Photodegradation mechanism of the common non-steroid anti-inflammatory drug diclofenac and its carbazole photoproduct
Klefah A. K. Musa and Leif A. Eriksson,
Phys. Chem. Chem. Phys., 2009, 11, 4601
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, 11, 4611
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, 11, 4621
DOI: 10.1039/b903666k
Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real time
Mark Thiele and Stephan Kümmel,
Phys. Chem. Chem. Phys., 2009, 11, 4631
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, 11, 4640
DOI: 10.1039/b903123e
Physical signatures of discontinuities of the time-dependent exchange–correlation potential
Daniel Vieira, K. Capelle and C. A. Ullrich,
Phys. Chem. Chem. Phys., 2009, 11, 4647
DOI: 10.1039/b902613d
Autoionizing resonances in time-dependent density functional theory
August J. Krueger and Neepa T. Maitra,
Phys. Chem. Chem. Phys., 2009, 11, 4655
DOI: 10.1039/b902787d
The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study
Roberto Improta, Camilla Ferrante, Renato Bozio and Vincenzo Barone,
Phys. Chem. Chem. Phys., 2009, 11, 4664
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, 11, 4674
DOI: 10.1039/b902589h
Back matter
Phys. Chem. Chem. Phys., 2009, 11, 4681
DOI: 10.1039/b909474c
Back cover
Phys. Chem. Chem. Phys., 2009, 11, 4687
DOI: 10.1039/b909475j
