Volume 21; Issue 3

Physical Chemistry Chemical Physics

Volume 21; Issue 3

1

Symmetry-breaking induced large piezoelectricity in Janus tellurene materials

Chen, Yu, Liu, Junyi, Yu, Jiabing, Guo, Yaguang, Sun, Qiang

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.82 MB

english, 2019

2

Exploring the electrochemical properties of hole transporting materials from first-principles calculations: an efficient strategy to improve the performance of perovskite solar cells

Deng, Jidong, Hu, Weixia, Shen, Wei, Li, Ming, He, Rongxing

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.88 MB

english, 2019

3

Optimizing oxygen functional groups in graphene quantum dots for improved antioxidant mechanism

Wang, Yingmin, Kong, Wenhui, Wang, Lifeng, Zhang, Jin Zhong, Li, Yan, Liu, Xiaoguang, Li, Yong

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.04 MB

english, 2019

4

Theoretical description of the thermomolecular orientation of anisotropic colloids

Olarte-Plata, Juan D., Bresme, Fernando

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.46 MB

english, 2019

5

The adhesion energy measured by a stress accumulation-peeling mechanism in the exfoliation of graphite

Xia, Minggang, Liang, Chunping, Cheng, Zhaofang, Hu, Ruixue, Liu, Shiru

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.33 MB

english, 2019

6

Kinetic Monte Carlo simulations of organic ferroelectrics

Cornelissen, Tim D., Biler, Michal, Urbanaviciute, Indre, Norman, Patrick, Linares, Mathieu, Kemerink, Martijn

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.45 MB

english, 2019

7

Band structure engineering of SnS 2 /polyphenylene van der Waals heterostructure via interlayer distance and electric field

Zhang, Qian, Li, Xueping, Wang, Tianxing, Geng, Zhenduo, Xia, Congxin

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.83 MB

english, 2019

8

The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations

Di Stefano, Stefano, Mandolini, Luigi

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.19 MB

english, 2019

9

Photochemistry of 2-butenedial and 4-oxo-2-pentenal under atmospheric boundary layer conditions

Newland, Mike J., Rea, Gerard J., Thüner, Lars P., Henderson, Alistair P., Golding, Bernard T., Rickard, Andrew R., Barnes, Ian, Wenger, John

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.92 MB

english, 2019

10

White-light generation from all-solution-processed OLEDs using a benzothiazole–salophen derivative reactive to the ESIPT process

Duarte, Luís Gustavo Teixeira Alves, Germino, José Carlos, Berbigier, Jônatas Faleiro, Barboza, Cristina Aparecida, Faleiros, Marcelo Meira, de Alencar Simoni, Deborah, Galante, Miguel Tayar, de Holan

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.47 MB

english, 2019

11

A DFT study of direct furfural conversion to 2-methylfuran on the Ru/Co 3 O 4 surface

Dong, He, Zheng, Ying, Hu, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.27 MB

english, 2019

12

Polarizability in ionic liquid simulations causes hidden breakdown of linear response theory

Heid, Esther, Schröder, Christian

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.25 MB

english, 2019

13

Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission

Fu, Hong-Yu, Liu, Xiao-Jing, Zha, Hao, Li, Xiao-Xue, Xu, Yi, Yang, Fan, Xia, Min

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.76 MB

english, 2019

14

Rotational (de)-excitation of cyclic and linear C 3 H 2 by collision with He

Ben Khalifa, M., Sahnoun, E., Wiesenfeld, L., Khadri, F., Hammami, K., Dulieu, O., Spezzano, S., Caselli, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 6.66 MB

english, 2019

15

In situ XPS analysis of the atomic layer deposition of aluminium oxide on titanium dioxide

Temperton, Robert H., Gibson, Andrew, O'Shea, James N.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.82 MB

english, 2019

16

Promoted water splitting by efficient electron transfer between Au nanoparticles and hematite nanoplates: a theoretical and experimental study

Lei, Fengcai, Liu, Huimin, Yu, Jing, Tang, Zhao, Xie, Junfeng, Hao, Pin, Cui, Guanwei, Tang, Bo

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.95 MB

english, 2019

17

Theoretical insight into the mechanism of photoreduction of CO 2 to CO by graphitic carbon nitride

Wu, Hong-Zhang, Bandaru, Sateesh, Huang, Xiao-Li, Liu, Jin, Li, Li-Li, Wang, Zhenling

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.61 MB

english, 2019

18

Incremental NH stretching downshift through stepwise nitrogen complexation of pyrrole: a combined jet expansion and matrix isolation study

Oswald, Sönke, Suhm, Martin A., Coussan, Stéphane

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.32 MB

english, 2019

19

A single boron atom doped boron nitride edge as a metal-free catalyst for N 2 fixation

Mao, Xin, Zhou, Si, Yan, Cheng, Zhu, Zhonghua, Du, Aijun

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.38 MB

english, 2019

20

Magnetic order and enhanced exchange in the quasi-one-dimensional molecule-based antiferromagnet Cu(NO 3 ) 2 (pyz) 3

Huddart, Benjamin M., Brambleby, Jamie, Lancaster, Tom, Goddard, Paul A., Xiao, Fan, Blundell, Stephen J., Pratt, Francis L., Singleton, John, Macchi, Piero, Scatena, Rebecca, Barton, Alyssa M., Manso

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.61 MB

english, 2019

21

Optical absorption in complexes of abasic DNA with noble-metal nanoclusters by first principles calculations

de Carvalho, L. C., Silveira, O. J., Longuinhos, R., Nunes, R. W., Alexandre, S. S.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.42 MB

english, 2019

22

Understanding water interactions with organic surfaces: environmental molecular beam and molecular dynamics studies of the water–butanol system

Johansson, Sofia M., Lovrić, Josip, Kong, Xiangrui, Thomson, Erik S., Papagiannakopoulos, Panos, Briquez, Stéphane, Toubin, Céline, Pettersson, Jan B. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.38 MB

english, 2019

23

Atmospheric chemistry of a cyclic hydro-fluoro-carbon: kinetics and mechanisms of gas-phase reactions of 1-trifluoromethyl-1,2,2-trifluorocyclobutane with Cl atoms, OH radicals, and O 3

Sulbaek Andersen, Mads Peter, Nielsen, Ole John

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.00 MB

english, 2019

24

Evaluating chemical bonding in dioxides for the development of metal–oxygen batteries: vibrational spectroscopic trends of dioxygenyls, dioxygen, superoxides and peroxides

Radjenovic, Petar M., Hardwick, Laurence J.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.71 MB

english, 2019

25

Effects of the interplay between electron–electron interaction and intrinsic spin–orbit interaction on the indirect RKKY coupling in graphene nanoflakes

Mirehi, Akram, Heidari-Semiromi, Ebrahim

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 6.15 MB

english, 2019

26

Doping effect on the local structure of metamagnetic Co doped Ni/NiO:GO core–shell nanoparticles using X-ray absorption spectroscopy and the pair distribution function

Gawai, U. P., Gaikwad, D. K., Bodke, M. R., Khawal, H. A., Pandey, K. K., Yadav, A. K., Jha, S. N., Bhattacharyya, D., Dole, B. N.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.23 MB

english, 2019

27

Emulsions stabilized with mixed SiO 2 and Fe 3 O 4 nanoparticles: mechanisms of stabilization and long-term stability

Koroleva, M., Bidanov, D., Yurtov, E.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.07 MB

english, 2019

28

A molecular dynamics study on the interface morphology of vapor-deposited amorphous organic thin films

Yoo, Dongsun, Song, Hochul, Youn, Yong, Jeon, Sang Ho, Cho, Youngmi, Han, Seungwu

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.67 MB

english, 2019

29

Vibrational properties and Raman spectra of pristine and fluorinated blue phosphorene

Deng, Zexiang, Li, Zhibing, Wang, Weiliang, She, Juncong

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.94 MB

english, 2019

30

Mechanisms of lipid extraction from skin lipid bilayers by sebum triglycerides

Tascini, Anna Sofia, Noro, Massimo G., Seddon, John M., Chen, Rongjun, Bresme, Fernando

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 11.69 MB

english, 2019

31

The optical absorption spectra of spontaneously electrical solids: the case of nitrous oxide

Cassidy, Andrew, James, Rachel L., Dawes, Anita, Lasne, Jérôme, Field, David

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.84 MB

english, 2019

32

Mineralization of phosphorylated cellulose: crucial role of surface structure and monovalent ions for optimizing calcium content

Lukasheva, Natalia V., Tolmachev, Dmitry A., Karttunen, Mikko

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.73 MB

english, 2019

33

Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

Rao, De-Ming, Sun, Tao, Yang, Yu-Sen, Yin, Pan, Pu, Min, Yan, Hong, Wei, Min

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.81 MB

english, 2019

34

Uncovering the role of the stationary points in the dynamics of the F − + CH 3 I reaction

Olasz, Balázs, Czakó, Gábor

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.68 MB

english, 2019

35

Thermochemistry of germanium and organogermanium compounds

Becerra, Rosa, Walsh, Robin

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.63 MB

english, 2019

36

N–H bond activation in ammonia by TM-SSZ-13 (Fe, Co, Ni and Cu) zeolites: a first-principles calculation

Wang, Linxia, Chen, Haijun, Wang, Weichao

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.38 MB

english, 2019

37

Crystallization kinetics of thin water films on Pt(111): effects of oxygen and carbon-monoxide adspecies

Souda, Ryutaro, Aizawa, Takashi

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.85 MB

english, 2019

38

Tuning electronic structure of monolayer InP 3 in contact with graphene or Ni: effect of a buffer layer and intrinsic In and P-vacancy

Li, Zhongjun, Qian, Mingzhi, Song, Lingling, Ma, Liang, Qiu, Huaili, Zeng, Xiao Cheng

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.82 MB

english, 2019

39

Tuning the shape anisotropy of loosely bound colloid-like ionic clusters in solution

Eisermann, Jana, Hinderberger, Dariush

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.77 MB

english, 2019

40

Nanoscale fracture of defective popgraphene monolayers

Meng, Fanchao, Ni, Ming, Chen, Feng, Song, Jun, Wei, Dong

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 4.91 MB

english, 2019

41

Theoretical study on the reaction mechanism of OH radical with Z ( E )-CF 3 CHCHF

Xu, Chao, Wang, Chaoyang, Li, Bo, Hu, Linping, Gu, Feng Long

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.33 MB

english, 2019

42

Versatile fabrication of patchy nanoparticles via patterning of grafted diblock copolymers on NP surface

Yu, Linxiuzi, Shi, Rui, Qian, Hu-Jun, Lu, Zhong-Yuan

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.75 MB

english, 2019

43

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Geng, Ming, Jónsson, Hannes

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.93 MB

english, 2019

44

Fluorescence correlation spectroscopy for multiple-site equilibrium binding: a case of doxorubicin–DNA interaction

Zhang, Xuzhu, Poniewierski, Andrzej, Sozański, Krzysztof, Zhou, Ying, Brzozowska-Elliott, Anna, Holyst, Robert

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.41 MB

english, 2019

45

Nonlinear diffusion, bonding, and mechanics of the interface between austenitic steel and iron

Qin, Qin, He, Wei, Xie, Lu, Deng, Junchao, Zhu, Xuehui, Peng, Qing

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.83 MB

english, 2019

46

Theoretical and experimental comparative study of the stability and phase transformations of sesquichalcogenides M 2 Q 3 (M = Nb, Mo; Q = S, Se)

Ivanova, Mariia N., Enyashin, Andrey N., Grayfer, Ekaterina D., Fedorov, Vladimir E.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.91 MB

english, 2019

47

Role of sulfur in proton-induced collisions of RNA prebiotic precursors

Bacchus-Montabonel, Marie-Christine

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.97 MB

english, 2019

48

Correction: The stability and unexpected chemistry of oxide clusters

Yu, Xiaohu, Oganov, Artem R., Zhu, Qiang, Qi, Fei, Qian, Guangrui

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.35 MB

english, 2019

49

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 336 KB

2019

50

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 21.46 MB

english, 2019

51

Inside back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 842 KB

english, 2019