Chemical Physics

1

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

Elena Cannuccia, Olivia Pulci, Rodolfo Del Sole, Michele Cascella

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 625 KB

english, 2011

2

Perspective on the structure of liquid water

A. Nilsson, L.G.M. Pettersson

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 3.67 MB

english, 2011

3

Collisional energy transfer of highly excited polyatomic molecules as a stochastic process

M.L. Strekalov

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 233 KB

english, 2011

4

A theoretical investigation of gas phase NO3 initiated nitration of p-cresol

Carina Ebbesen Jessen, Allan Gross, Jacob Kongsted, Solvejg Jørgensen

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 754 KB

english, 2011

5

Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions

Hiroshi Tatewaki, Yoshihiro Watanabe

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 376 KB

english, 2011

6

Molecular dynamics simulations of heat and mass transport properties of a simple binary mixture in micro/meso-pores

Rachid Hannaoui, Guillaume Galliero, Djilali Ameur, Christian Boned

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

7

Non-linear dielectric effect in the isotropic phase above the isotropic–cholesteric phase transition

Prabir K. Mukherjee, Sumanta Chakraborty, Sylwester J. Rzoska

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 298 KB

english, 2011

8

Dipolar disorder formalism revisited

Andrey Tyutnev, Vladimir Saenko, Evgenii Pozhidaev

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 571 KB

english, 2011

9

Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase

Sergey V. Bondarchuk, Boris F. Minaev

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 852 KB

english, 2011

10

A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system

B. Sarkar, A.J.C. Varandas

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 722 KB

english, 2011

11

Probing secondary structures of end-capped tripeptide, BOC–Phe–Aib–Leu–OMe by combined study of infrared spectroscopy and quantum chemistry calculation

Prasenjit Pandey, Animesh Pramanik, Tapas Chakraborty

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 895 KB

english, 2011

12

Transition energies and oscillator strength calculated for d–s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice

Elmar Uhl, Alexandre A. Leitão, Alexandre B. Rocha

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 328 KB

english, 2011

13

Theoretical study of C−H⋯H−B dihydrogen bonded complexes between inert molecules FNgCCH (Ng = Ar and Kr) and borane-amines

Prashant Chandra Singh

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 448 KB

english, 2011

14

Isotope effect of the stereodynamics for the reactions H(D) + OH(D) → O(3P) + HH(D)

Ya-Min Li, Ping Sun

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 573 KB

english, 2011

15

OH stretching frequencies in systems with intramolecular hydrogen bonds: Harmonic and anharmonic analyses

Jens Spanget-Larsen, Bjarke K.V. Hansen, Poul Erik Hansen

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 487 KB

english, 2011

16

Transport, thermodynamic, and structural properties of fluid ammonia using a new intermolecular potential: The inversion method and molecular dynamics simulation

Mohsen Abbaspour

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 442 KB

english, 2011

17

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 31 KB

english, 2011

18

Subject Index

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 132 KB

english, 2011

Volume 389; Issue 1-3

Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects

Perspective on the structure of liquid water

Collisional energy transfer of highly excited polyatomic molecules as a stochastic process

A theoretical investigation of gas phase NO3 initiated nitration of p-cresol

Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions

Molecular dynamics simulations of heat and mass transport properties of a simple binary mixture in micro/meso-pores

Non-linear dielectric effect in the isotropic phase above the isotropic–cholesteric phase transition

Dipolar disorder formalism revisited

Density functional study of ortho-substituted phenyl cations in polar medium and in the gas phase

A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet–Higgins formalism for a four-fold Jahn–Teller type model system

Probing secondary structures of end-capped tripeptide, BOC–Phe–Aib–Leu–OMe by combined study of infrared spectroscopy and quantum chemistry calculation

Transition energies and oscillator strength calculated for d–s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice

Theoretical study of C−H⋯H−B dihydrogen bonded complexes between inert molecules FNgCCH (Ng = Ar and Kr) and borane-amines

Isotope effect of the stereodynamics for the reactions H(D) + OH(D) → O(3P) + HH(D)

OH stretching frequencies in systems with intramolecular hydrogen bonds: Harmonic and anharmonic analyses

Transport, thermodynamic, and structural properties of fluid ammonia using a new intermolecular potential: The inversion method and molecular dynamics simulation

IFC (Editorial Board)

Contents

Subject Index