Volume 527

Chemical Physics

Volume 527

1

Electronic circular dichroism with real time dependent density functional theory: Propagator formalism and gauge dependence

Mattiat, J., Luber, S.

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.23 MB

english, 2019

2

Melting suspending of Ag nano-particles monitored by molecular dynamics simulation

Wang, Xin, Wang, Xueliang, Liu, Miao, Wang, Yaping

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.22 MB

english, 2019

3

Influence of Br substituent position at the carbazole on spin-orbit coupling element matrix

Li, Jing, Yang, Bo-Ting, Yu, Ying, Cao, Ye, Duan, Xi-Xin, Meng, Fan-Ying, Sun, Gang, Liu, Chun-Guang

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 941 KB

english, 2019

4

Electronic circular dichroism with real time dependent density functional theory: Propagator formalism and gauge dependence

Mattiat, J., Luber, S.

Journal:

Chemical Physics

Year:

2019

File:

PDF, 3.23 MB

2019

5

Physico-chemical investigation of catalytic oxidation sites in 4%Rh/CeO2 catalysts prepared by impregnation and deposition–precipitation methods

Labaki, Madona, Aouad, Samer, Hany, Sara, Abou Serhal, Cynthia, Abi-Aad, Edmond, Aboukaïs, Antoine

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.06 MB

english, 2019

6

Macroscopic simulation of nanofluid turbulent flow due to compound turbulator in a pipe

Xiong, Qingang, Jafaryar, M., Divsalar, Alireza, Sheikholeslami, M., Shafee, Ahmad, Vo, Dat D., Khan, Muhammad Humran, Tlili, I., Li, Zhixiong

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 13.32 MB

english, 2019

7

Density Functional Theory modeling of the magnetic susceptibility of heme derivatives

Mohammadi, Mahnaz, Aghaei, Fatematossadat Pourseyed, Noori, Banafsheh, Pakizeh, Esmaeil

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.07 MB

english, 2019

8

Tuning the electronic structure of 2D materials by strain and external electric field: Case of GeI2 monolayer

Hoat, D.M., Vu, Tuan V., Obeid, Mohammed M., Jappor, Hamad R.

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.45 MB

english, 2019

9

Assessing the structure of classical molecular optimal control landscapes

Joe-Wong, Carlee, Ho, Tak-San, Rabitz, Herschel

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.31 MB

english, 2019

10

Molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows in rough and smooth nanochannels with different roughness configurations

Toghraie, Davood, Hekmatifar, Maboud, Salehipour, Yasaman, Afrand, Masoud

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 9.43 MB

english, 2019

11

Effects of the forced convection and current density on the electrodeposition of Zn-Fe-Mo alloys

Costa, Josiel Martins, Hori, Mariana Sayuri, de Almeida Neto, Ambrósio Florêncio

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.88 MB

english, 2019

12

Molecular level insight into the counteraction of trehalose on the activity as well as denaturation of lysozyme induced by guanidinium chloride

Biswas, Biswajit, Singh, Prashant Chandra

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.70 MB

english, 2019

13

Spectroscopic and electronic properties of a copolymer and its metal complexes: A theoretical and experimental study

Acikses, Aslisah, Hekim, Seda, Oksuz, Fethiye

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.68 MB

english, 2019

14

The light-harvesting complex 2 of Allochromatium vinosum: B800 absorption band splitting and exciton relaxation

Liu, Xiaomeng, Kühn, Oliver

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.83 MB

english, 2019

15

Post-decorated surface fluorophores enhance the photoluminescence of carbon quantum dots

Dang, Thu-Huyen Thi, Mai, Van-Tuan, Le, Quang-Trung, Duong, Ngoc-Huyen, Mai, Xuan-Dung

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.66 MB

english, 2019

16

On the hydrophobic effect in water–alcohol mixtures

Catalán, Javier, Díaz-Oliva, Cristina, García-Blanco, Francisco

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 869 KB

english, 2019

17

Effect of γ-substituted poly(ɛ-caprolactone) chain length on its coil-to-globule transition temperature in water: A molecular dynamics simulation study

Koochaki, Amin, Reza Moghbeli, Mohammad, Javan Nikkhah, Sousa

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 6.87 MB

english, 2019

18

Selective enhancement of single-order and two-order harmonics from He atom via two-color and three-color laser fields

Li, Yi, Feng, Liqiang, Qiao, Yan

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 7.70 MB

english, 2019

19

Effects of the forced convection and current density on the electrodeposition of Zn-Fe-Mo alloys

Costa, Josiel Martins, Hori, Mariana Sayuri, de Almeida Neto, Ambrósio Florêncio

Journal:

Chemical Physics

Year:

2019

File:

PDF, 3.88 MB

2019

20

Molecular level insight into the counteraction of trehalose on the activity as well as denaturation of lysozyme induced by guanidinium chloride

Biswas, Biswajit, Singh, Prashant Chandra

Journal:

Chemical Physics

Year:

2019

File:

PDF, 5.70 MB

2019

21

Post-decorated surface fluorophores enhance the photoluminescence of carbon quantum dots

Dang, Thu-Huyen Thi, Mai, Van-Tuan, Le, Quang-Trung, Duong, Ngoc-Huyen, Mai, Xuan-Dung

Journal:

Chemical Physics

Year:

2019

File:

PDF, 1.66 MB

2019

22

On the hydrophobic effect in water–alcohol mixtures

Catalán, Javier, Díaz-Oliva, Cristina, García-Blanco, Francisco

Journal:

Chemical Physics

Year:

2019

File:

PDF, 869 KB

2019

23

Effect of γ-substituted poly(ɛ-caprolactone) chain length on its coil-to-globule transition temperature in water: A molecular dynamics simulation study

Koochaki, Amin, Reza Moghbeli, Mohammad, Javan Nikkhah, Sousa

Journal:

Chemical Physics

Year:

2019

File:

PDF, 6.87 MB

2019

24

Thermodynamic study of interactions between 1-alkanol and butanone

Almasi, Mohammad

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.15 MB

english, 2019

25

Energy transfer times in fluorographene-based biomimetic light harvesting antennae

Rajabi, Sayeh, Mančal, Tomáš

Journal:

Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.77 MB

english, 2019

26

Many unknowns below or close to the experimentally known cumulene carbene – A case study of C9H2 isomers

Thirumoorthy, Krishnan, Viji, Mayavan, Pandey, Aditya P., Netke, Tanmay G., Sekar, Baranitharan, Yadav, Garima, Deshpande, Saurabh, Thimmakondu, Venkatesan S.

Journal:

Chemical Physics

Year:

2019

File:

PDF, 924 KB

2019