Volume 19; Issue 15

Physical Chemistry Chemical Physics

Volume 19; Issue 15

1

The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutions

Xu, Liang, Lei, Haitao, Zhang, Zongyao, Yao, Zhen, Li, Jianfeng, Yu, Zhiyong, Cao, Rui

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 887 KB

english, 2017

2

Potentiometric measurement of entropy change for lithium batteries

Zhang, Xiao-Feng, Zhao, Yan, Patel, Yatish, Zhang, Teng, Liu, Wei-Ming, Chen, Mu, Offer, Gregory J., Yan, Yue

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.48 MB

english, 2017

3

Advances in threshold photoelectron spectroscopy (TPES) and threshold photoelectron photoion coincidence (TPEPICO)

Baer, Tomas, Tuckett, Richard P.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.28 MB

english, 2017

4

The dynamics of solvation dictates the conformation of polyethylene oxide in aqueous, isobutyric acid and binary solutions

Dahal, Udaya R., Dormidontova, Elena E.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.08 MB

english, 2017

5

Charge attachment induced transport – bulk and grain boundary diffusion of potassium in PrMnO 3

Martin, Johannes, Gräf, Melanie, Kramer, Thilo, Jooss, Christian, Choe, Min-Ju, Thornton, Katsuyo, Weitzel, Karl-Michael

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

6

Positron insight into evolution of pore volume and penetration of the polymer network by n-heptane molecules in mesoporous XAD4

Zaleski, Radosław, Kierys, Agnieszka, Gorgol, Marek

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 949 KB

english, 2017

7

DFT study on the interfacial properties of vertical and in-plane BiOI/BiOIO 3 hetero-structures

Dai, Wen-Wu, Zhao, Zong-Yan

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.83 MB

english, 2017

8

Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomers

Koo, B. T., Heden, R. F., Clancy, P.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.66 MB

english, 2017

9

Effects of microsolvation on a S N 2 reaction: indirect atomistic dynamics and weakened suppression of reactivity

Yang, Li, Liu, Xu, Zhang, Jiaxu, Xie, Jing

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 779 KB

english, 2017

10

The mechanism of hydrogen adsorption on transition metal dichalcogenides as hydrogen evolution reaction catalyst

Wang, Jinsong, Liu, Jia, Zhang, Bao, Ji, Xiao, Xu, Kui, Chen, Chi, Miao, Ling, Jiang, Jianjun

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.51 MB

english, 2017

11

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H 2 O

Zuo, Junxiang, Zhao, Bin, Guo, Hua, Xie, Daiqian

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.95 MB

english, 2017

12

Facile synthesis and characterization of a SnO 2 -modified LiNi 0.5 Mn 1.5 O 4 high-voltage cathode material with superior electrochemical performance for lithium ion batteries

Ma, Feng, Geng, Fushan, Yuan, Anbao, Xu, Jiaqiang

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

13

Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform

Biswas, Sohag, Mallik, Bhabani S.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.48 MB

english, 2017

14

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

Margraf, Johannes T., Ranasinghe, Duminda S., Bartlett, Rodney J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 870 KB

english, 2017

15

Anomalously high Na + and low Li + mobility in intercalated Na 2 Ti 6 O 13

Ling, Chen, Zhang, Ruigang

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.34 MB

english, 2017

16

Titanium dioxide nanotube membranes for solar energy conversion: effect of deep and shallow dopants

Ding, Yuchen, Nagpal, Prashant

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.67 MB

english, 2017

17

Crystallization of supercooled fenofibrate studied at ambient and elevated pressures

Szklarz, Grzegorz, Adrjanowicz, Karolina, Knapik-Kowalczuk, Justyna, Jurkiewicz, Karolina, Paluch, Marian

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.65 MB

english, 2017

18

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns

Chen, Fu, Sun, Huiyong, Liu, Hui, Li, Dan, Li, Youyong, Hou, Tingjun

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.51 MB

english, 2017

19

Structural, electronic and mechanical properties of sp 3 -hybridized BN phases

Zhou, Rulong, Dai, Jun, Cheng Zeng, Xiao

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.68 MB

english, 2017

20

Intrinsic point defects in buckled and puckered arsenene: a first-principles study

Iordanidou, K., Kioseoglou, J., Afanas’ev, V. V., Stesmans, A., Houssa, M.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.66 MB

english, 2017

21

Structural and energetic study of cation–π–cation interactions in proteins

Pinheiro, Silvana, Soteras, Ignacio, Gelpí, Josep Lluis, Dehez, François, Chipot, Christophe, Luque, F. Javier, Curutchet, Carles

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.80 MB

english, 2017

22

Simultaneous observation of surface- and edge-states of a 2D topological insulator through scanning tunneling spectroscopy and differential conductance imaging

Bhunia, Hrishikesh, Bar, Abhijit, Bera, Abhijit, Pal, Amlan J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.06 MB

english, 2017

23

The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods

Abe, Yukihiro, Shoji, Mitsuo, Nishiya, Yoshiaki, Aiba, Hiroshi, Kishimoto, Takahide, Kitaura, Kazuo

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.89 MB

english, 2017

24

Effects of the locality of a potential derived from hybrid density functionals on Kohn–Sham orbitals and excited states

Kim, Jaewook, Hong, Kwangwoo, Hwang, Sang-Yeon, Ryu, Seongok, Choi, Sunghwan, Kim, Woo Youn

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

25

The origin of the measured chemical shift of 129 Xe in UiO-66 and UiO-67 revealed by DFT investigations

Trepte, Kai, Schaber, Jana, Schwalbe, Sebastian, Drache, Franziska, Senkovska, Irena, Kaskel, Stefan, Kortus, Jens, Brunner, Eike, Seifert, Gotthard

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.86 MB

english, 2017

26

Thermal conductivity of glassy GeTe 4 by first-principles molecular dynamics

Bouzid, Assil, Zaoui, Hayat, Luca Palla, Pier, Ori, Guido, Boero, Mauro, Massobrio, Carlo, Cleri, Fabrizio, Lampin, Evelyne

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.05 MB

english, 2017

27

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

Casanovas, Jordi, Zanuy, David, Alemán, Carlos

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.66 MB

english, 2017

28

Evaporation induced nanoparticle – binder interaction in electrode film formation

Liu, Zhixiao, Wood, David L., Mukherjee, Partha P.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.49 MB

english, 2017

29

Controlling the atomic distribution in PtPd nanoparticles: thermal stability and reactivity during NO abatement

Schafer, D., Castegnaro, M. V., Gorgeski, A., Rochet, A., Briois, V., Alves, M. C. M., Morais, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.94 MB

english, 2017

30

Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albumin

Khammari, Anahita, Saboury, Ali Akbar, Karimi-Jafari, Mohammad Hossein, Khoobi, Mehdi, Ghasemi, Atiyeh, Yousefinejad, Saeed, Abou-Zied, Osama K.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.30 MB

english, 2017

31

Distinct mechanisms for the upconversion of NaYF 4 :Yb 3+ ,Er 3+ nanoparticles revealed by stimulated emission depletion

Shin, Kyujin, Jung, Taeyoung, Lee, Eunsang, Lee, Gibok, Goh, Yeongchang, Heo, Junseok, Jung, Minhyuk, Jo, Eun-Jung, Lee, Hohjai, Kim, Min-Gon, Lee, Kang Taek

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 899 KB

english, 2017

32

Preexisting domain motions underlie protonation-dependent structural transitions of the P-type Ca 2+ -ATPase

Fernández-de Gortari, Eli, Espinoza-Fonseca, L. Michel

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.72 MB

english, 2017

33

Ab initio calculation of the attempt frequency of oxygen diffusion in pure and samarium doped ceria

Koettgen, Julius, Zacherle, Tobias, Grieshammer, Steffen, Martin, Manfred

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.21 MB

english, 2017

34

The effect of Sb-surfactant on GaInP CuPt B type ordering: assessment through dark field TEM and aberration corrected HAADF imaging

Coll, C., Barrigón, E., López-Conesa, L., Rebled, J., Barrutia, L., Rey-Stolle, I., Estradé, S., Algora, C., Peiró, F.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.01 MB

english, 2017

35

A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structures

De León, Jennifer, Velásquez, Ana M., Hoyos, Bibian A.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.68 MB

english, 2017

36

Probing the bonding of CO to heteronuclear group 4 metal–nickel clusters by photoelectron spectroscopy

Zou, Jinghan, Xie, Hua, Yuan, Qinqin, Zhang, Jumei, Dai, Dongxu, Fan, Hongjun, Tang, Zichao, Jiang, Ling

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.68 MB

english, 2017

37

Controlling the formation process and atomic structures of single pyrazine molecular junction by tuning the strength of the metal–molecule interaction

Kaneko, Satoshi, Takahashi, Ryoji, Fujii, Shintaro, Nishino, Tomoaki, Kiguchi, Manabu

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

38

Chemical states of 3d transition metal impurities in a liquid lead–bismuth eutectic analyzed using first principles calculations

Han, Jeong-Hwan, Oda, Takuji

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 4.88 MB

english, 2017

39

Impact of graphyne on structural and dynamical properties of calmodulin

Feng, Mei, Bell, David R., Luo, Judong, Zhou, Ruhong

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.73 MB

english, 2017

40

Inclusion of lipopeptides into the DMPC lipid bilayers prevents Aβ peptide insertion

Parikh, Niyati, Klimov, Dmitri K.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 6.88 MB

english, 2017

41

The effect of dynamical fluctuations of hydration structures on the absorption spectra of oxyluciferin anions in an aqueous solution

Hiyama, Miyabi, Shiga, Motoyuki, Koga, Nobuaki, Sugino, Osamu, Akiyama, Hidefumi, Noguchi, Yoshifumi

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.22 MB

english, 2017

42

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

Lozano, Ariel, Escribano, Bruno, Akhmatskaya, Elena, Carrasco, Javier

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.89 MB

english, 2017

43

Anionic and cationic Hofmeister effects are non-additive for guanidinium salts

Balos, V., Bonn, M., Hunger, J.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.87 MB

english, 2017

44

DNA capping agent control of electron transfer from silver nanoparticles

Tanner, Eden E. L., Sokolov, Stanislav V., Young, Neil P., Compton, Richard G.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.20 MB

english, 2017

45

Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method

Duan, Lili, Feng, Guoqiang, Wang, Xianwei, Wang, Lizhi, Zhang, Qinggang

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.88 MB

english, 2017

46

Extended timescale 2D IR probes of proteins: p-cyanoselenophenylalanine

Ramos, S., Scott, K. J., Horness, R. E., Le Sueur, A. L., Thielges, M. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.17 MB

english, 2017

47

Effects of spatial topologies and electron Fermi-level gradient on the photocatalytic efficiency of nano-particulate semiconductors

Liu, Baoshun, Zhang, Rui

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.43 MB

english, 2017

48

A quantum-rovibrational-state-selected study of the reaction in the collision energy range of 0.05–10.00 eV: translational, rotational, and vibrational energy effects

Xu, Yuntao, Xiong, Bo, Chang, Yih-Chung, Pan, Yi, Lo, Po Kam, Lau, Kai Chung, Ng, C. Y.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.94 MB

english, 2017

49

Does water belong to the homologous series of hydroxyl compounds H(CH 2 ) n OH?

Świergiel, Jolanta, Jadżyn, Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.84 MB

english, 2017

50

Nonadiabatic dynamics of injected holes in conjugated polymers

Ribeiro Junior, Luiz Antonio, da Cunha, Wiliam Ferreira

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.90 MB

english, 2017

51

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2017

File:

PDF, 930 KB

2017

52

Interactions between charged particles with bathing multivalent counterions: experiments vs. dressed ion theory

Kanduč, Matej, Moazzami-Gudarzi, Mohsen, Valmacco, Valentina, Podgornik, Rudolf, Trefalt, Gregor

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.23 MB

english, 2017

53

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2017

File:

PDF, 787 KB

2017

54

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 7.33 MB

english, 2017

55

Inside back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.08 MB

english, 2017

56

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2017

File:

PDF, 1.17 MB

2017