Chemical Physics

1

A theoretical analysis of zero-field splitting parameters of Cr3+ in ammonium lithium sulphate

Ram Kripal, Sangita Pandey, Santwana Shukla

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 294 KB

english, 2010

2

A harmonic approximation of intramolecular vibrations in a mixed quantum–classical methodology: Linear absorbance of a dissolved Pheophorbid-a molecule as an example

Jörg Megow, Alexander Kulesza, Zheng-wang Qu, Thomas Ronneberg, Vlasta Bonačić-Koutecký, Volkhard May

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 560 KB

english, 2010

3

Revealing molecular orbital gating by transition voltage spectroscopy

Ioan Bâldea

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 713 KB

english, 2010

4

Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine

Rocco Martinazzo, Keith H. Hughes, Fausto Martelli, Irene Burghardt

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 522 KB

english, 2010

5

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation

B. Lasorne, Michael A. Robb, Hans-Dieter Meyer, F. Gatti

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.13 MB

english, 2010

6

A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions

Shyamal Kumar Biring, Pinaki Chaudhury

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 5.48 MB

english, 2010

7

Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

Natarajan Sathiyamoorthy Venkataramanan, Rodion Vladimirovich Belosludov, Ryunosuke Note, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 739 KB

english, 2010

8

A fresh look at excitonically coupled chromophores from a Jahn–Teller perspective

Philipp H.P. Harbach, Andreas Dreuw

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 934 KB

english, 2010

9

Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran

Mariana Assmann, Cristina Sanz Sanz, Guillermo Pérez-Hernández, Graham A. Worth, Leticia González

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.02 MB

english, 2010

10

Alloying effect on K X-ray intensity ratios, K X-ray production cross-sections and radiative Auger ratios in superalloys constitute from Al, Ni and Mo elements

N. Kup Aylikci, E. Tiraşoğlu, İ.H. Karahan, V. Aylikci, M. Eskil, E. Cengiz

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 659 KB

english, 2010

11

High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique

Kathrin M. Lange, René Könnecke, Samira Ghadimi, Ronny Golnak, Mikhail A. Soldatov, Kai F. Hodeck, Alexander Soldatov, Emad F. Aziz

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 775 KB

english, 2010

12

Computation of some thermodynamic, structural, and transport properties of fluid oxygen using two-body and three-body intermolecular potentials from molecular dynamics simulation

Hosein Ghahremani, Mohsen Abbaspour

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 725 KB

english, 2010

13

On the geometrical structure and spectral properties of pyrene monomer and sterically constrained intramolecular pyrene dimers

Vladimír Lukeš, Michal Ilčin, Jozef Kollár, Pavol Hrdlovič, Štefan Chmela

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 746 KB

english, 2010

14

Theoretical treatment of the electronic excited states of the DMSO molecule: A challenge for current theoretical methods

E. Bodo, G. Lanaro

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 333 KB

english, 2010

15

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 36 KB

english, 2010

16

Subject Index

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 137 KB

english, 2010

18

A global picture of the S1/S0 conical intersection seam of benzene

Quansong Li, David Mendive-Tapia, Martin J. Paterson, Annapaola Migani, Michael J. Bearpark, Michael A. Robb, Lluís Blancafort

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 962 KB

english, 2010

19

Internal rotation in Jahn–Teller coupled systems: The ethene and allene cations

A.M. Schulenburg, F. Merkt

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.67 MB

english, 2010

20

Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods

Satadeep Bhattacharjee, Barbara Brena, Rudra Banerjee, Heiko Wende, Olle Eriksson, Biplab Sanyal

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 624 KB

english, 2010

21

YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

S.F. Matar, M. Nakhl, A.F. Al Alam, N. Ouaini, B. Chevalier

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 412 KB

english, 2010

22

Novel effect of interplay of internal and external noise on the dynamics of calcium oscillations

Hongying Li, Juan Ma

Journal:

Chemical Physics

Year:

2010

Language:

english

File:

PDF, 318 KB

english, 2010

Volume 377; Issue 1-3

A theoretical analysis of zero-field splitting parameters of Cr3+ in ammonium lithium sulphate

A harmonic approximation of intramolecular vibrations in a mixed quantum–classical methodology: Linear absorbance of a dissolved Pheophorbid-a molecule as an example

Revealing molecular orbital gating by transition voltage spectroscopy

Effective spectral densities for system-environment dynamics at conical intersections: S2–S1 conical intersection in pyrazine

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation

A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions

Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

A fresh look at excitonically coupled chromophores from a Jahn–Teller perspective

Excited state dynamics of a model asymmetric molecular rotor: A five-dimensional study on 2-cyclopentylidene-tetrahydrofuran

Alloying effect on K X-ray intensity ratios, K X-ray production cross-sections and radiative Auger ratios in superalloys constitute from Al, Ni and Mo elements

High resolution X-ray emission spectroscopy of water and aqueous ions using the micro-jet technique

Computation of some thermodynamic, structural, and transport properties of fluid oxygen using two-body and three-body intermolecular potentials from molecular dynamics simulation

On the geometrical structure and spectral properties of pyrene monomer and sterically constrained intramolecular pyrene dimers

Theoretical treatment of the electronic excited states of the DMSO molecule: A challenge for current theoretical methods

IFC (Editorial Board)

Contents

Subject Index

A global picture of the S1/S0 conical intersection seam of benzene

Internal rotation in Jahn–Teller coupled systems: The ethene and allene cations

Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods

YNi and its hydrides: Phase stabilities, electronic structures and chemical bonding properties from first principles

Novel effect of interplay of internal and external noise on the dynamics of calcium oscillations