Chemical Physics Letters

1

Modelling STM images of TiO2(1 1 0) from first-principles: Defects, water adsorption and dissociation products

G. Teobaldi, W.A. Hofer, O. Bikondoa, C.L. Pang, G. Cabailh, G. Thornton

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2007

2

Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes

Solange B. Fagan, E.J.G. Santos, A.G. Souza Filho, J. Mendes Filho, A. Fazzio

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 570 KB

english, 2007

3

Approximate transferability in conjugated polyalkenes

Keiamars Eskandari, Marcos Mandado, Ricardo A. Mosquera

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 191 KB

english, 2007

4

Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices

Gang Zhou, Wenhui Duan

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 195 KB

english, 2007

5

High-resolution two-dimensional NMR spectra of half-integer-spin quadrupolar nuclei from one-dimensional projections

Thomas Vosegaard, Dominique Massiot

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 2.20 MB

english, 2007

6

Boron mediated synthesis of multiwalled carbon nanotubes by chemical vapor deposition

Kartick C. Mondal, Neil J. Coville, Michael J. Witcomb, Gracian Tejral, Josef Havel

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 733 KB

english, 2007

7

Spin Sorting: Apparent longitudinal relaxation without spin transitions

Yulin V. Chang, Susan E. Haywood, Jason C. Woods, Mark S. Conradi

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 182 KB

english, 2007

8

Environment dependent dynamic charge potential for silica: Application to nanoscale silica structures

Krishna Muralidharan, Chao Cao, Ying-Xia Wan, Keith Runge, Hai-Ping Cheng

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 669 KB

english, 2007

9

Photoinduced electron transfer of N,N,N′,N′-tetramethyl-p-phenylenediamine and maleic anhydride in 2-propanol

Yoshinori Hirata, Shigenari Araki

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 137 KB

english, 2007

10

The molecular structure and dynamics of 2-aminopyridine-3-carboxylic acid by X-ray diffraction at 100 K, inelastic neutron scattering, infrared, Raman spectroscopy and from first principles calculations

A. Pawlukojć, W. Starosta, J. Leciejewicz, I. Natkaniec, D. Nowak

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 197 KB

english, 2007

11

Phase-space Fisher information

I. Hornyák, Á. Nagy

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 157 KB

english, 2007

12

The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase

Toshiaki Matsubara, Michel Dupuis, Misako Aida

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 579 KB

english, 2007

13

Experimental and theoretical studies of the CCl + O2 reaction

Tiancheng Xiang, Kunhui Liu, Congyun Shi, Hongmei Su, Fanao Kong

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 243 KB

english, 2007

14

Physical basis for characterizing native structures of proteins

Yuichi Harano, Roland Roth, Yuji Sugita, Mitsunori Ikeguchi, Masahiro Kinoshita

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 219 KB

english, 2007

15

Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Azulene. A test of ab initio methods

Nina Verdal, Sharon A. Rivera, Bruce S. Hudson

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 257 KB

english, 2007

16

Charge transfer between the groups of DNA and the arginine+ and lysine+ side chains of proteins

A. Bende, F. Bogár, J. Ladik

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 109 KB

english, 2007

17

The functionalization of (5, 5), (9, 0), and (10, 0) single wall carbon nanotubes by CHn fragments

Marzio Rosi, Charles W. Bauschlicher Jr.

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 618 KB

english, 2007

18

Periodic calcium waves in coupled cells induced by internal noise

Matjaž Perc, Marko Gosak, Marko Marhl

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 399 KB

english, 2007

19

Electronic structures and hydrogen bond network of ambient water and amorphous ices

C. He, J.S. Lian, Q. Jiang

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 350 KB

english, 2007

20

Electron transfer and dissociation mechanism of ferrioxalate: A time resolved optical and EXAFS study

Jie Chen, Hua Zhang, Ivan V. Tomov, Xunliang Ding, Peter M. Rentzepis

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 614 KB

english, 2007

21

Anharmonic charge transfer vibronic states and luminescence dynamics of uranyl compounds

G.K. Liu, V.S. Vikhnin

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 287 KB

english, 2007

22

CO2 sorption in activated carbon in the presence of water

Yan Sun, Yuxin Wang, Yu Zhang, Yaping Zhou, Li Zhou

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 130 KB

english, 2007

23

Single-crystal to single-crystal phase transition with a large deformation in Zn(OH)2 under high-pressure

K. Kusaba, T. Yagi, J. Yamaura, N. Miyajima, T. Kikegawa

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 426 KB

english, 2007

24

Excitons in bundles of single walled carbon nanotubes

M. Zamkov, A. Alnaser, Z. Chang, P. Richard

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 421 KB

english, 2007

25

An efficient statistically converged average configuration for solvent effects

K. Coutinho, H.C. Georg, T.L. Fonseca, V. Ludwig, S. Canuto

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 280 KB

english, 2007

26

Resonance Raman spectroscopic and density functional theory study of p-nitroacetophenone (PNAP)

Kemei Pei, Yufang Ma, Xuming Zheng, Haiyang Li

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 412 KB

english, 2007

27

Ion-imaging study of C60 fragmentation

B. Climen, B. Concina, M.A. Lebeault, F. Lépine, B. Baguenard, C. Bordas

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 203 KB

english, 2007

28

Monte Carlo studies on the filling process of carbon nanotubes with nickel

Huan-Ying Li, Xiu-Bin Ren, Xiang-Yun Guo

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 671 KB

english, 2007

29

A fully quantum mechanical simulation study on the lowest n–π∗ state of hydrated formaldehyde

Yuji Mochizuki, Yuto Komeiji, Takeshi Ishikawa, Tatsuya Nakano, Hiroshi Yamataka

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 583 KB

english, 2007

30

Isotope effects in the infrared spectrum of the OCS dimer

Mahin Afshari, Z. Abusara, N. Dehghani, N. Moazzen-Ahmadi, A.R.W. McKellar

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 211 KB

english, 2007

31

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

Toshifumi Mori, Shigeki Kato

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 476 KB

english, 2007

32

Editorial Board

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 47 KB

english, 2007

33

Volume 437; Issue 1-3

Modelling STM images of TiO2(1 1 0) from first-principles: Defects, water adsorption and dissociation products

Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes

Approximate transferability in conjugated polyalkenes

Spin-polarized electron current from carbon-doped open armchair boron nitride nanotubes: Implication for nano-spintronic devices

High-resolution two-dimensional NMR spectra of half-integer-spin quadrupolar nuclei from one-dimensional projections

Boron mediated synthesis of multiwalled carbon nanotubes by chemical vapor deposition

Spin Sorting: Apparent longitudinal relaxation without spin transitions

Environment dependent dynamic charge potential for silica: Application to nanoscale silica structures

Photoinduced electron transfer of N,N,N′,N′-tetramethyl-p-phenylenediamine and maleic anhydride in 2-propanol

The molecular structure and dynamics of 2-aminopyridine-3-carboxylic acid by X-ray diffraction at 100 K, inelastic neutron scattering, infrared, Raman spectroscopy and from first principles calculations

Phase-space Fisher information

The ONIOM molecular dynamics method for biochemical applications: Cytidine deaminase

Experimental and theoretical studies of the CCl + O2 reaction

Physical basis for characterizing native structures of proteins

Inelastic neutron scattering and periodic DFT studies of crystalline aromatic materials: Azulene. A test of ab initio methods

Charge transfer between the groups of DNA and the arginine+ and lysine+ side chains of proteins

The functionalization of (5, 5), (9, 0), and (10, 0) single wall carbon nanotubes by CHn fragments

Periodic calcium waves in coupled cells induced by internal noise

Electronic structures and hydrogen bond network of ambient water and amorphous ices

Electron transfer and dissociation mechanism of ferrioxalate: A time resolved optical and EXAFS study

Anharmonic charge transfer vibronic states and luminescence dynamics of uranyl compounds

CO2 sorption in activated carbon in the presence of water

Single-crystal to single-crystal phase transition with a large deformation in Zn(OH)2 under high-pressure

Excitons in bundles of single walled carbon nanotubes

An efficient statistically converged average configuration for solvent effects

Resonance Raman spectroscopic and density functional theory study of p-nitroacetophenone (PNAP)

Ion-imaging study of C60 fragmentation

Monte Carlo studies on the filling process of carbon nanotubes with nickel

A fully quantum mechanical simulation study on the lowest n–π∗ state of hydrated formaldehyde

Isotope effects in the infrared spectrum of the OCS dimer

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

Editorial Board

Contents