Chemical Physics Letters

1

Ambiguities in surface nonlinear spectroscopy calculations

Steven J. Byrnes, Phillip L. Geissler, Y.R. Shen

Journal:

Année:

2011

Langue:

english

Fichier:

PDF, 959 KB

english, 2011

2

Probing electric field in double-layer electroluminescence diode by optical second harmonic generation

Eunju Lim, Takaaki Manaka, Mitsumasa Iwamoto

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 274 KB

english, 2011

3

High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model

Xiao-Wei Sun, Qi-Feng Chen, Ling-Cang Cai, Xiang-Rong Chen, Fu-Qian Jing

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 337 KB

english, 2011

4

Light yield and energy transfer in a new Gd-loaded liquid scintillator

C. Aberle, C. Buck, F.X. Hartmann, S. Schönert

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 536 KB

english, 2011

5

Nonlinear optical properties of lead nanocrystals embedding glass induced by thermal treatment and femtosecond laser irradiation

Geng Lin, Huaihai Pan, Jianrong Qiu, Quanzhong Zhao

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2011

6

A low temperature in situ facile technique to enhance ultraviolet emission of zinc oxide nanorods and its mechanistic insights

S. Sarkar, D. Basak

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 1.79 MB

english, 2011

7

A mechanism of catalyzed GTP hydrolysis by Ras protein through magnesium ion

Qiang Lu, Nicolas Nassar, Jin Wang

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 975 KB

english, 2011

8

Gaussian basis set of sextuple zeta quality for hydrogen through argon

C.T. Campos, G.A. Ceolin, A. Canal Neto, F.E. Jorge, F.N.N. Pansini

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 216 KB

english, 2011

9

Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes

Altaf Hussain Pandith, Nasarul Islam, Zeeshan Fatima Syed, Suhail-ul Rehman, Sateesh Bandaru, Anakuthil Anoop

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 688 KB

english, 2011

10

CI potential energy curves for three states of RuO2+

Jeffrey L. Tilson, Walter C. Ermler, Robert J. Fowler

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 614 KB

english, 2011

11

Intriguing hybrid nanotubes with tunable structures

Li Li, Lijie Zhang, Jing Ren, Hui Zhang, Xuemei Sun, Houpu Li, Tao Chen, Huisheng Peng

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 876 KB

english, 2011

12

A chromophoric study of 2-ethylhexyl p-methoxycinnamate

Leonardo F. Alves, Ricardo Gargano, Silvia K.B. Alcanfor, Luiz A.S. Romeiro, João B.L. Martins

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 487 KB

english, 2011

13

Temporal quantum mechanics/molecular mechanics: Extending the time scales accessible in molecular dynamics simulations of reactions

Prakash Dayal, Sabine A. Weyand, Joanne McNeish, Nicholas J. Mosey

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 808 KB

english, 2011

14

Dipole polarizability, sum rules, mean excitation energies, and long-range dispersion coefficients for buckminsterfullerene C60

Ashok Kumar, Ajit J. Thakkar

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 190 KB

english, 2011

15

Synthesis and characterization of nitrogen-doped monolayer and multilayer graphene on TEM copper grids

Gui-Ping Dai, Jian-Ming Zhang, Shuguang Deng

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 648 KB

english, 2011

16

Blue or red ΔνXH complexation shift in X–H⋯CO2 hydrogen-bonded complexes?

Roman Szostak

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 343 KB

english, 2011

17

On the inhibition of AHAS by chlorimuron ethyl: A theoretical study

Gonzalo A. Jaña, Joel B. Alderete, Eduardo J. Delgado

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2011

18

Sum frequency generation study on the orientation of room-temperature ionic liquid at the graphene–ionic liquid interface

Steven Baldelli, Jiming Bao, Wei Wu, Shin-shem Pei

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 279 KB

english, 2011

19

Molecular simulations of the competitive adsorption of siloxanes and water on amorphous silica surfaces as a function of temperature

Joachim K. Floess, Sohail Murad

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 606 KB

english, 2011

20

Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method

L. Bonnet, J. Espinosa-García, J.C. Corchado, S. Liu, Dong H. Zhang

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 295 KB

english, 2011

21

A density-functional-theory study of biradicals from benzene to hexacene

Hyun-Jung Kim, Xingyong Wang, Jing Ma, Jun-Hyung Cho

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 786 KB

english, 2011

22

Nickel induced iono-covalent character of hydrogen in RbMgH3 from first principles

Adel F. Al Alam, Samir F. Matar, Naïm Ouaini

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 376 KB

english, 2011

23

Electron localization in nonplanar conjugated macrocycles: Failure of electron buffers to delocalize electrons

Yang Yang

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 490 KB

english, 2011

24

Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands

Sean A.C. McDowell, A. David Buckingham

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 165 KB

english, 2011

25

Time-resolved laser-induced fluorescence spectroscopy of Nd3+ in molten LiCl–KCl eutectic

E.C. Jung, S.-E. Bae, Y.J. Park, K. Song

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 933 KB

english, 2011

26

A joint Raman and EPR spectroscopic study on ball-milled nanographites

M. Tommasini, C. Castiglioni, G. Zerbi, A. Barbon, M. Brustolon

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 707 KB

english, 2011

27

Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations

R.M. Pinto, A.A. Dias, M. Coreno, M. de Simone, B.M. Giuliano, J.P. Santos, M.L. Costa

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 403 KB

english, 2011

28

Evidence for bi-exponential decay of pyrene in condensed phase: Possibility of complex formation with solvent molecules

Partha Roy, Amit Kumar Jana, Subrata Das, Deb Narayan Nath

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 312 KB

english, 2011

29

Investigation of hydrogen bond in binary mixture (pyridine + propionic acid) by spectroscopy and DFT calculations

Yuan-Zheng Chen, Tian-Yuan Liu, Guan-Nan Qu, Shang Sun, Shu-Qin Gao, Mi Zhou, Chen-Lin Sun, Zuo-Wei Li

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 775 KB

english, 2011

30

Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Daniele Toffoli, Mauro Stener, Giovanna Fronzoni, Piero Decleva

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 522 KB

english, 2011

31

Dependence of transport property of graphene nanoribbon on contacts: Electron–hole symmetry and conductance at the Dirac point

G.P. Zhang, Z.J. Qin

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 886 KB

english, 2011

32

Hydrogen-doped cubic diamond and the crystal structure of n-diamond

Bin Wen, Roderick Melnik, Shan Yao, Tingju Li

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 286 KB

english, 2011

33

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

Paula Jaramillo, Kaline Coutinho, Benedito J.C. Cabral, Sylvio Canuto

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 638 KB

english, 2011

34

Statistical properties of blinking kinetics in single molecule

Yonggang Peng, Yujun Zheng

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 356 KB

english, 2011

35

Editorial Board

Journal:

Chemical Physics Letters

Année:

2011

Fichier:

PDF, 34 KB

2011

36

Author Index

Journal:

Chemical Physics Letters

Année:

2011

Langue:

english

Fichier:

PDF, 135 KB

english, 2011

Volume 516; Issue 4-6

Ambiguities in surface nonlinear spectroscopy calculations

Probing electric field in double-layer electroluminescence diode by optical second harmonic generation

High-temperature and high-pressure thermal expansivity of cubic PtC from quasi-harmonic Debye model

Light yield and energy transfer in a new Gd-loaded liquid scintillator

Nonlinear optical properties of lead nanocrystals embedding glass induced by thermal treatment and femtosecond laser irradiation

A low temperature in situ facile technique to enhance ultraviolet emission of zinc oxide nanorods and its mechanistic insights

A mechanism of catalyzed GTP hydrolysis by Ras protein through magnesium ion

Gaussian basis set of sextuple zeta quality for hydrogen through argon

Density functional theory prediction of geometry and vibrational circular dichroism of bridged triarylamine helicenes

CI potential energy curves for three states of RuO2+

Intriguing hybrid nanotubes with tunable structures

A chromophoric study of 2-ethylhexyl p-methoxycinnamate

Temporal quantum mechanics/molecular mechanics: Extending the time scales accessible in molecular dynamics simulations of reactions

Dipole polarizability, sum rules, mean excitation energies, and long-range dispersion coefficients for buckminsterfullerene C60

Synthesis and characterization of nitrogen-doped monolayer and multilayer graphene on TEM copper grids

Blue or red ΔνXH complexation shift in X–H⋯CO2 hydrogen-bonded complexes?

On the inhibition of AHAS by chlorimuron ethyl: A theoretical study

Sum frequency generation study on the orientation of room-temperature ionic liquid at the graphene–ionic liquid interface

Molecular simulations of the competitive adsorption of siloxanes and water on amorphous silica surfaces as a function of temperature

Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH + D2: Checking the validity of the QCT method

A density-functional-theory study of biradicals from benzene to hexacene

Nickel induced iono-covalent character of hydrogen in RbMgH3 from first principles

Electron localization in nonplanar conjugated macrocycles: Failure of electron buffers to delocalize electrons

Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands

Time-resolved laser-induced fluorescence spectroscopy of Nd3+ in molten LiCl–KCl eutectic

A joint Raman and EPR spectroscopic study on ball-milled nanographites

Tautomerism in 5-methyltetrazole investigated by core-level photoelectron spectroscopy and ΔSCF calculations

Evidence for bi-exponential decay of pyrene in condensed phase: Possibility of complex formation with solvent molecules

Investigation of hydrogen bond in binary mixture (pyridine + propionic acid) by spectroscopy and DFT calculations

Computational characterization of the HOMO-2 photoemission intensity oscillations in C60

Dependence of transport property of graphene nanoribbon on contacts: Electron–hole symmetry and conductance at the Dirac point

Hydrogen-doped cubic diamond and the crystal structure of n-diamond

Explicit solvent effects on the visible absorption spectrum of a photosynthetic pigment: Chlorophyll-c2 in methanol

Statistical properties of blinking kinetics in single molecule

Editorial Board

Contents

Author Index