Volume 20; Issue 21

Physical Chemistry Chemical Physics

Volume 20; Issue 21

1

Unexpected protonation state of Glu197 discovered from simulations of tacrine in butyrylcholinesterase

Wan, Xiao, Yao, Yuan, Fang, Lei, Liu, Junjun

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.02 MB

english, 2018

2

Modelling absorption and emission of a meso -aniline–BODIPY based dye with molecular mechanics

de Jong, Flip, Feldt, Milica, Feldt, Jonas, Harvey, Jeremy N.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.87 MB

english, 2018

3

Entropy connects water structure and dynamics in protein hydration layer

Dahanayake, Jayangika N., Mitchell-Koch, Katie R.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 8.97 MB

english, 2018

4

Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state

Pereira-Leite, Catarina, Nunes, Cláudia, Grahl, Débora, Bozelli, José C., Schreier, Shirley, Kamma-Lorger, Christina S., Cuccovia, Iolanda M., Reis, Salette

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.15 MB

english, 2018

5

Molecular mechanism of 15-lipoxygenase allosteric activation and inhibition

Meng, Hu, Dai, Ziwei, Zhang, Weilin, Liu, Ying, Lai, Luhua

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.62 MB

english, 2018

6

Single-layer ZnMN 2 (M = Si, Ge, Sn) zinc nitrides as promising photocatalysts

Bai, Yujie, Luo, Gaixia, Meng, Lijuan, Zhang, Qinfang, Xu, Ning, Zhang, Haiyang, Wu, Xiuqiang, Kong, Fanjie, Wang, Baolin

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.82 MB

english, 2018

7

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of ( S )-1-indanol

Le Barbu-Debus, Katia, Scherrer, Arne, Bouchet, Aude, Sebastiani, Daniel, Vuilleumier, Rodolphe, Zehnacker, Anne

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.23 MB

english, 2018

8

DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO 2 over Fe-based catalysts

Nie, Xiaowa, Meng, Linlin, Wang, Haozhi, Chen, Yonggang, Guo, Xinwen, Song, Chunshan

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.19 MB

english, 2018

9

Tl 2 S: a metal-shrouded two-dimensional semiconductor

Shen, Shiying, Liang, Yan, Ma, Yandong, Huang, Baibiao, Wei, Wei, Dai, Ying

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.67 MB

english, 2018

10

Anharmonic lattice dynamics of bcc sodium under high pressures

Li, Shasha, Wang, Chen, Chen, Yue

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.83 MB

english, 2018

11

Inelastic neutron scattering study of the lattice dynamics of the homologous compounds (PbSe) 5 (Bi 2 Se 3 ) 3m ( m = 1, 2 and 3)

Sassi, Selma, Candolfi, Christophe, Dauscher, Anne, Lenoir, Bertrand, Koza, Michael Marek

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.21 MB

english, 2018

12

Combined use of Mössbauer spectroscopy, XPS, HRTEM, dielectric and anelastic spectroscopy for estimating incipient phase separation in lead titanate-based multiferroics

Craciun, Floriana, Cordero, Francesco, Vasile, Bogdan S., Fruth, Victor, Zaharescu, Maria, Atkinson, Irina, Trusca, Roxana, Diamandescu, Lucian, Tanase, Liviu C., Galizia, Pietro, Cernea, Marin, Galas

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.15 MB

english, 2018

13

The predictive power of aromaticity: quantitative correlation between aromaticity and ionization potentials and HOMO–LUMO gaps in oligomers of benzene, pyrrole, furan, and thiophene

Gershoni-Poranne, Renana, Rahalkar, Anuja P., Stanger, Amnon

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 882 KB

english, 2018

14

Dynamical crossover of water confined within the amphiphilic nanocores of aggregated amyloid β peptides

Khatua, Prabir, Bandyopadhyay, Sanjoy

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 891 KB

english, 2018

15

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Voroshylova, Iuliia V., Ferreira, Elisabete S. C., Malček, Michal, Costa, Renata, Pereira, Carlos M., Cordeiro, M. Natália D. S.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.80 MB

english, 2018

16

Phosphonium carbosilane dendrimers – interaction with a simple biological membrane model

Wrobel, Dominika, Kubikova, Radka, Müllerová, Monika, Strašák, Tomas, Růžička, Květoslav, Fulem, Michal, Maly, Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.61 MB

english, 2018

17

Theoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells

Shimazaki, Tomomi, Tashiro, Motomichi, Nakajima, Takahito

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.73 MB

english, 2018

18

Correction: Insights into the enhanced CeN triple bond in the HCeN molecule

Pu, Zhen, Yu, Wenjie, Roy, Soumendra K., Li, Chaoyang, Ao, Bingyun, Liu, Tianwei, Shuai, Maobing, Wang, Xuefeng

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.27 MB

english, 2018

19

Open flow non-enzymatic template catalysis and replication

Gonçalves da Silva, Larwsk H., Hochberg, David

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.40 MB

english, 2018

20

Ab initio calculations on the ground and excited electronic states of neutral and charged palladium monoxide, PdO 0,+,−

Almeida, Nuno M. S., Ariyarathna, Isuru R., Miliordos, Evangelos

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.38 MB

english, 2018

21

Morphology control of anatase TiO 2 for well-defined surface chemistry

Jeantelot, Gabriel, Ould-Chikh, Samy, Sofack-Kreutzer, Julien, Abou-Hamad, Edy, Anjum, Dalaver H., Lopatin, Sergei, Harb, Moussab, Cavallo, Luigi, Basset, Jean-Marie

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.84 MB

english, 2018

22

Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites

Liu, Yijun, Noffke, Benjamin W., Gao, Xinfeng, Lozovyj, Yaroslav, Cui, Yi, Fu, Yongzhu, Raghavachari, Krishnan, Siedle, Allen R., Li, Liang-shi

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.64 MB

english, 2018

23

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2018

File:

PDF, 704 KB

2018

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