Chemical Physics

1

Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

Takaba, Hiromitsu, Kimura, Shou, Alam, Md. Khorshed

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.39 MB

english, 2017

2

Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

Stähler, Julia, Rinke, Patrick

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

3

Internuclear distance R -distribution of high-order harmonic generation from H 2 + and its isotopes

Liu, Hang, Castle, Rich-Samuel, Feng, Liqiang

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.21 MB

english, 2017

4

The influence of molecular pre-orientation on the resonance-enhanced multi-photon ionization dynamics

Zhang, Xiao-Miao, Li, Jing-Lun, Yu, Jie, Cong, Shu-Lin

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

5

Surfactant molecules to promote removal of cadmium ions from solid surfaces: A complementary experimental-simulational study

Pacheco-Blas, María del Alba, Dominguez, Hector, Rivera, Margarita

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

6

Study of energy transfer and spectral downshifting in Ce, RE (RE = Nd and Yb) co-doped lanthanum phosphate

Sawala, N.S., Omanwar, S.K.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

7

Density functional and ab initio investigation of S 2 N 2 and (SN) 2

Moon, Jiwon, Chae, Myoungju, Kim, Joonghan

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

8

Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories

Shiroudi, Abolfazl, Zahedi, Ehsan, Oliaey, Ahmad Reza, Deleuze, Michael S.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.93 MB

english, 2017

9

A theoretical study on laser cooling of silicon monofluoride

Xia, Wensha, Fu, Mingkai, Ma, Haitao, Bian, Wensheng

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 551 KB

english, 2017

10

Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride

Salavati-fard, Taha, Caratzoulas, Stavros, Doren, Douglas J.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 514 KB

english, 2017

11

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

Marana, Naiara Letícia, Casassa, Silvia Maria, Sambrano, Julio Ricardo

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

12

Diffusion effects on the determination of surface catalysis in Inductively Coupled Plasma facility

Viladegut, Alan, Düzel, Ümran, Chazot, Olivier

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.09 MB

english, 2017

13

Effects of electromagnetic fields on the nonlinear optical properties of asymmetric double quantum well under intense laser field

Yesilgul, U., Sari, H., Ungan, F., Martínez-Orozco, J.C., Restrepo, R.L., Mora-Ramos, M.E., Duque, C.A., Sökmen, I.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.29 MB

english, 2017

14

State-specific transport properties of partially ionized flows of electronically excited atomic gases

Istomin, V.A., Kustova, E.V.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 728 KB

english, 2017

15

Calculation of second virial coefficients using ab initio intermolecular pair potentials for F 2 -F 2 and H 2 -F 2 dimers

Van, Tat Pham, Deiters, Ulrich K.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.02 MB

english, 2017

16

Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5- cis -hexatriene in solution phase

Ohta, Ayumi, Kobayashi, Osamu, Danielache, Sebastian O., Nanbu, Shinkoh

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.59 MB

english, 2017

17

A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics

Valadez Huerta, G., Kelle, A., Kabelac, S.

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.12 MB

english, 2017

18

IFC (Editorial Board)

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 31 KB

english, 2017

19

Volume 485-486

Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces

Internuclear distance R -distribution of high-order harmonic generation from H 2 + and its isotopes

The influence of molecular pre-orientation on the resonance-enhanced multi-photon ionization dynamics

Surfactant molecules to promote removal of cadmium ions from solid surfaces: A complementary experimental-simulational study

Study of energy transfer and spectral downshifting in Ce, RE (RE = Nd and Yb) co-doped lanthanum phosphate

Density functional and ab initio investigation of S 2 N 2 and (SN) 2

Reaction mechanisms and kinetics of the elimination processes of 2-chloroethylsilane and derivatives: A DFT study using CTST, RRKM, and BET theories

A theoretical study on laser cooling of silicon monofluoride

Solvent effects in acid-catalyzed dehydration of the Diels-Alder cycloadduct between 2,5-dimethylfuran and maleic anhydride

Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

Diffusion effects on the determination of surface catalysis in Inductively Coupled Plasma facility

Effects of electromagnetic fields on the nonlinear optical properties of asymmetric double quantum well under intense laser field

State-specific transport properties of partially ionized flows of electronically excited atomic gases

Calculation of second virial coefficients using ab initio intermolecular pair potentials for F 2 -F 2 and H 2 -F 2 dimers

Nonadiabatic ab initio molecular dynamics with PME-ONIOM scheme of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5- cis -hexatriene in solution phase

A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics

IFC (Editorial Board)

Contents