Volume 219; Issue 1-2

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Chemical Physics Letters
Volume 219; Issue 1-2

Chemical Physics Letters

Volume 219; Issue 1-2

1

A numerical study of molecular information entropies

Minhhuy Hô, Robin P. Sagar, José M. Pérez-Jordá, Vedene H. Smith Jr., Rodolfo O. Esquivel

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 494 KB

english, 1994

2

Theoretical study on the dynamic properties and state-selected rate constants of the reaction CH(4Σ−)+H2→CH2(3B1)+H

Ruozhuang Liu, Siyu Ma, Zonghe Li

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 577 KB

english, 1994

3

Photoinduction and photoinhibition of chemical oscillations in the tris(2,2′-bipyridine) ruthenium (II)-catalyzed minimal bromate oscillator

T. Sekiguchi, Y. Mori, N. Okazaki, I. Hanazaki

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 451 KB

english, 1994

4

Photoinduced charge transfer at surfaces: CF3I adsorbed on Ag(111)

Z.-J. Sun, A.L. Schwaner, J.M. White

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 393 KB

english, 1994

5

Photoionization quantum yield for liquid squalane and squalene estimated from photoelectron emission yield

Hitoshi Koizumi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 521 KB

english, 1994

6

Inner-shell electron excitation in the chlorosilanes

D.C. Winkler, J.H. Moore, J.A. Tossell

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 664 KB

english, 1994

7

The relationship between the inner-shell electron energy-loss spectra and the 29Si NMR spectra of the chlorosilanes, SiHxCl4−x. An interpretation of the trend in NMR shieldings

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 887 KB

english, 1994

8

Quasi-particle energy band structure and core-electron transition energy calculation for two-dimensional hexagonal boron nitride

Katsushi Kobayashi, Tatsuji Sano, Yasumasa J. I'Haya

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 283 KB

english, 1994

9

Transient properties of nickel phthalocyanine thin film transistors

Gérard Guillaud, Jacques Simon

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 318 KB

english, 1994

10

Calculation of frequency-dependent polarizabilities using coupled-cluster response theory

Rika Kobayashi, Henrik Koch, Poul Jφrgensen

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 506 KB

english, 1994

11

O2/Pd(111). Clarification of the correspondence between thermal desorption features and chemisorption states

Kurt W. Kolasinski, Franz Cemic, Eckart Hasselbrink

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 468 KB

english, 1994

12

A MO-theoretical calculation of the antiferromagnetism in the γ-phase of p-nitrophenyl nitronyl nitroxide

M. Okumura, W. Mori, K. Yamaguchi

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 767 KB

english, 1994

13

Topographical metric to analyze the thermal fluctuations of protein conformation

Takahisa Yamato, Minoru Saito, Junichi Higo

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 468 KB

english, 1994

14

Ortho-, meta-, and para-benzyne. A comparative CCSD(T) investigation: Chem. Phys. Letters 216 (1993) 333

E. Kraka, D. Cremer

Journal:

Chemical Physics Letters

Year:

1994

File:

PDF, 42 KB

1994

15

Electronic structure of alkane chains. Complete one-dimensional band structures of the valence states

Ch. Zubrägel, F. Schneider, M. Neumann, G. Hähner, Ch. Wöll, M. Grunze

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 501 KB

english, 1994

16

The electronic structure of an oxygen defect in NiO (100)

Lars G.M. Pettersson, Gianfranco Pacchioni

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 550 KB

english, 1994

17

Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide—water dimers. An ab initio molecular orbital study

O. Mó, M. Yáñez, I. Rozas, J. Elguero

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 686 KB

english, 1994

18

Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects

Giovanni Onida, Wanda Andreoni, Jorge Kohanoff, Michele Parrinello

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 620 KB

english, 1994

19

Structural characterisation of the aluminium sites in kyanite by 27Al magic angle spinning centreband, satellite transition and double rotation NMR

M.E. Smith, C. Jaeger, R. Schoenhofer, S. Steuernagel

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 517 KB

english, 1994

20

An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70

Christoph van Wüllen

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 605 KB

english, 1994

21

Electron scattering from methyl bromide. Absolute total cross section measurements

Andrzej M. Krzysztofowicz, Czesław Szmytkowski

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 416 KB

english, 1994

22

Singlet—triplet level crossings in matrix-isolated pentacene

S. Astilean, V. Chitta, A. Corval, R.J.D. Miller, H.P. Trommsdorff

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 491 KB

english, 1994

23

Room-temperature triple proton transfer of 7-hydroxyquinoline and stabilization of its ground-state keto tautomer in a polymeric matrix

A. Douhal, R. Sastre

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 385 KB

english, 1994

24

Rotation of CN in solid rare gases

G. Schallmoser, A. Thoma, B.E. Wurfel, V.E. Bondybey

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 591 KB

english, 1994

25

Interfacial electronic profile from X-ray reflectivity

A.A. Kornyshev, K.M. Robinson

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 416 KB

english, 1994

26

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

Martin Head-Gordon, Rudolph J. Rico, Manabu Oumi, Timothy J. Lee

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 819 KB

english, 1994

27

A new robust algorithm for fully automated determination of attractor interaction lines in molecules

Jerzy Cioslowski, Asiri Nanayakkara

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 362 KB

english, 1994

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