Volume 20; Issue 45

Physical Chemistry Chemical Physics

Volume 20; Issue 45

1

Novel electronic structures and enhanced optical properties of boron phosphide/blue phosphorene and F4TCNQ/blue phosphorene heterostructures: a DFT + NEGF study

Du, Leqian, Zheng, Kai, Cui, Heping, Wang, Yunhao, Tao, Luqi, Chen, Xianping

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.71 MB

english, 2018

2

The interplay between single particle anisotropy and interparticle interactions in ensembles of magnetic nanoparticles

Muscas, G., Concas, G., Laureti, S., Testa, A. M., Mathieu, R., De Toro, J. A., Cannas, C., Musinu, A., Novak, M. A., Sangregorio, C., Lee, Su Seong, Peddis, D.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.73 MB

english, 2018

3

On the molecular optical nonlinearity of halogen-bond-forming azobenzenes

Virkki, Matti, Maurice, Anthony, Forni, Alessandra, Sironi, Maurizio, Dichiarante, Valentina, Brevet, Pierre-Francois, Metrangolo, Pierangelo, Kauranen, Martti, Priimagi, Arri

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.32 MB

english, 2018

4

Deciphering the helicity switching mechanism: a case study of the rigid three-tiered stacked architecture

Liu, Peng, Liu, Yingzhe, Bian, Xihui, Tan, Xiaoyao

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.39 MB

english, 2018

5

Patterned formation of enolate functional groups on the graphene basal plane

Cassidy, Andrew, Pedersen, Stine, Bluhm, Hendrik, Calisti, Valentin, Angot, Thierry, Salomon, Eric, Bisson, Régis, Hornekær, Liv

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.23 MB

english, 2018

6

The generation and transport of reactive nitrogen species from a low temperature atmospheric pressure air plasma source

Dickenson, Aaron, Britun, Nikolay, Nikiforov, Anton, Leys, Christophe, Hasan, Mohammad I., Walsh, James L.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 6.87 MB

english, 2018

7

Probing chirality recognition of protonated glutamic acid dimers by gas-phase vibrational spectroscopy and first-principles simulations

Klyne, Johanna, Bouchet, Aude, Ishiuchi, Shun-ichi, Fujii, Masaaki, Schneider, Markus, Baldauf, Carsten, Dopfer, Otto

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.19 MB

english, 2018

8

Electron transport behavior of quinoidal heteroacene-based junctions: effective electron-transport pathways and quantum interference

Cheng, Na, Chen, Feng, Durkan, Colm, Wang, Nan, He, Yuanyuan, Zhao, Jianwei

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.60 MB

english, 2018

9

Theoretical studies on key factors in DNA sequencing using atomically thin molybdenum disulfide nanopores

Liang, Lijun, Liu, Fei, Kong, Zhe, Shen, Jia-Wei, Wang, Hongbo, Wang, Haodong, Li, Lihua

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.40 MB

english, 2018

10

Unraveling doping induced anatase–rutile phase transition in TiO 2 using electron, X-ray and gamma-ray as spectroscopic probes

Banerjee, D., Gupta, Santosh K., Patra, N., Raja, Sk Wasim, Pathak, N., Bhattacharyya, D., Pujari, P. K., Thakare, S. V., Jha, S. N.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.05 MB

english, 2018

11

Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics

Cheng, Bingqing, Dellago, Christoph, Ceriotti, Michele

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.66 MB

english, 2018

12

The sacrificial inactivation of the blue-light photosensor cryptochrome from Drosophila melanogaster

Kutta, Roger Jan, Archipowa, Nataliya, Scrutton, Nigel Shaun

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.25 MB

english, 2018

13

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

Bahuguna, Bhagwati Prasad, Saini, L. K., Sharma, Rajesh O., Tiwari, Brajesh

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.59 MB

english, 2018

14

A HElium NanoDroplet Isolation (HENDI) investigation of the weak hydrogen bonding in the propyne dimer (CH 3 CCH) 2

Gutiérrez-Quintanilla, A., Briant, M., Mengesha, E., Gaveau, M.-A., Mestdagh, J.-M., Soep, B., Crépin, C., Poisson, L.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.24 MB

english, 2018

15

Photoabsorption spectra of small mercury clusters: a computational study

Ćosić, Rajko, Vítek, Aleš, Kalus, René

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.22 MB

english, 2018

16

Directional control of charge and valley currents in a graphene-based device

Berdakin, M., Barrios Vargas, J. E., Foa Torres, L. E. F.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.90 MB

english, 2018

17

Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forces

Hofer, Thomas S., Wiedemair, Martin J.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.49 MB

english, 2018

18

Ab initio molecular dynamics study of solvated electrons in methanol clusters

Mones, Letif, Pohl, Gábor, Turi, László

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.61 MB

english, 2018

19

Edge morphology induced rectifier diode effect in C 3 N nanoribbon

He, Jing-Jing, Guo, Yan-Dong, Yan, Xiao-Hong, Zeng, Hong-Li

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.99 MB

english, 2018

20

Ligand field effects on the ground and excited states of reactive FeO 2+ species

Kirkland, Justin K., Khan, Shahriar N., Casale, Bryan, Miliordos, Evangelos, Vogiatzis, Konstantinos D.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.67 MB

english, 2018

21

Influences of carboxyl functionalization of intercalators on exfoliation of graphite oxide: a molecular dynamics simulation

Choi, Hoi Kil, Oh, Yuna, Jung, Hana, Hong, Hyunkee, Ku, Bon-Cheol, You, Nam-Ho, Kim, Young-Kwan, Shin, Eui Sup, Yu, Jaesang

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.88 MB

english, 2018

22

Self-adaptive multiscaling algorithm for efficient simulations of many-protein systems in crowded conditions

Hassan, Sergio A.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.57 MB

english, 2018

23

Atmospheric chemistry of hexa- and penta-fluorobenzene: UV photolysis and kinetics and mechanisms of the reactions of Cl atoms and OH radicals

Sulbaek Andersen, Mads P., Lengkong, Jonathan W., Wallberg, Jens, Hasager, Freja, Vo, Karen, Andersen, Simone Thirstrup, Kjaergaard, Henrik G., Wallington, Timothy J., Nielsen, Ole John

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.44 MB

english, 2018

24

Structures and properties of large supramolecular coordination complexes predicted with the generalized energy-based fragmentation method

Yuan, Dandan, Li, Yunzhi, Li, Wei, Li, Shuhua

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.50 MB

english, 2018

25

Reversible pH switchable oxidase-like activities of MnO 2 nanosheets for a visual molecular majority logic gate

Zhao, Mengxin, Tao, Yang, Huang, Wei, He, Yi

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.81 MB

english, 2018

26

Atmospheric chemistry of iodine anions: elementary reactions of I − , IO − , and IO 2− with ozone studied in the gas-phase at 300 K using an ion trap

Teiwes, Ricky, Elm, Jonas, Handrup, Karsten, Jensen, Ellen P., Bilde, Merete, Pedersen, Henrik B.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 3.03 MB

english, 2018

27

The non-covalently bound SO⋯H 2 O system, including an interpretation of the differences between SO⋯H 2 O and O 2 ⋯H 2 O

Misiewicz, Jonathon P., Noonan, Julia A., Turney, Justin M., Schaefer, Henry F.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.03 MB

english, 2018

28

Negative/zero thermal expansion in black phosphorus nanotubes

Wang, Lei, Wang, Cong

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.87 MB

english, 2018

29

Inelastic vibrational dynamics of CS in collision with H 2 using a full-dimensional potential energy surface

Yang, Benhui, Zhang, P., Qu, C., Stancil, P. C., Bowman, J. M., Balakrishnan, N., Forrey, R. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 5.53 MB

english, 2018

30

Mechanisms induced by transition metal contaminants and their effect on the hydrothermal stability of zirconia-containing bioceramics: an XPS study

Zhu, Wenliang, Fujiwara, Aiko, Nishiike, Naomichi, Nakashima, Shizuka, Gu, Hui, Marin, Elia, Sugano, Nobuhiko, Pezzotti, Giuseppe

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.99 MB

english, 2018

31

A novel sponge-like 2D Ni/derivative heterostructure to strengthen microwave absorption performance

Zhao, Biao, Zhang, Xi, Deng, Jiushuai, Bai, Zhongyi, Liang, Luyang, Li, Yang, Zhang, Rui

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.03 MB

english, 2018

32

Intrinsic photophysics of nitrophenolate ions studied by cryogenic ion spectroscopy

Dodson, Leah G., Zagorec-Marks, Wyatt, Xu, Shuang, Smith, James E. T., Weber, J. Mathias

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.76 MB

english, 2018

33

Interpreting the Raman OH/OD stretch band of ice from isotopic substitution and phase transition effects

Hu, Qingcheng, Zhao, Haiwen, Ouyang, Shunli

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.90 MB

english, 2018

34

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2018

File:

PDF, 450 KB

2018

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