Volume 17; Issue 9

Physical Chemistry Chemical Physics

Volume 17; Issue 9

1

DFT/TDDFT investigation on the UV-vis absorption and fluorescence properties of alizarin dye

Amat, Anna, Miliani, Costanza, Romani, Aldo, Fantacci, Simona

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.35 MB

english, 2015

2

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study

Josa, Daniela, González-Veloso, Iván, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

3

Saddle-shaped porphyrins for dye-sensitized solar cells: new insight into the relationship between nonplanarity and photovoltaic properties

Shahroosvand, Hashem, Zakavi, Saeed, Sousaraei, Ahmad, Eskandari, Mortaza

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.25 MB

english, 2015

4

Fabrication of hydrogel-coated single conical nanochannels exhibiting controllable ion rectification characteristics

Wang, Linlin, Zhang, Huacheng, Yang, Zhe, Zhou, Jianjun, Wen, Liping, Li, Lin, Jiang, Lei

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.60 MB

english, 2015

5

Fabrication of highly oriented large-scale TIPS pentacene crystals and transistors by the Marangoni effect-controlled growth method

Zhao, Haoyan, Wang, Zhao, Dong, Guifang, Duan, Lian

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.47 MB

english, 2015

6

Role of the environment in the stability of anisotropic gold particles

Cortes-Huerto, Robinson, Goniakowski, Jacek, Noguera, Claudine

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.99 MB

english, 2015

7

A review of methods for the calculation of solution free energies and the modelling of systems in solution

Skyner, R. E., McDonagh, J. L., Groom, C. R., van Mourik, T., Mitchell, J. B. O.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.49 MB

english, 2015

8

Amorphization and thermal stability of aluminum-based nanoparticles prepared from the rapid cooling of nanodroplets: effect of iron addition

Xiao, Shifang, Li, Xiaofan, Deng, Huiqiu, Deng, Lei, Hu, Wangyu

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.76 MB

english, 2015

9

Solution-processed n-type fullerene field-effect transistors prepared using CVD-grown graphene electrodes: improving performance with thermal annealing

Jeong, Yong Jin, Yun, Dong-Jin, Jang, Jaeyoung, Park, Seonuk, An, Tae Kyu, Kim, Lae Ho, Kim, Se Hyun, Park, Chan Eon

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.27 MB

english, 2015

10

Aqueous medium induced optical transitions in cerium oxide nanoparticles

Inerbaev, Talgat M., Karakoti, Ajay S., Kuchibhatla, Satyanarayana V. N. T., Kumar, Amit, Masunov, Artëm E., Seal, Sudipta

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 562 KB

english, 2015

11

14 N overtone NMR under MAS: signal enhancement using symmetry-based sequences and novel simulation strategies

Haies, Ibraheem M., Jarvis, James A., Bentley, Harry, Heinmaa, Ivo, Kuprov, Ilya, Williamson, Philip T. F., Carravetta, Marina

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.19 MB

english, 2015

12

Asymmetric bifurcated halogen bonds

Novák, Martin, Foroutan-Nejad, Cina, Marek, Radek

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.02 MB

english, 2015

13

Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals

Kocman, Mikuláš, Jurečka, Petr, Dubecký, Matúš, Otyepka, Michal, Cho, Yeonchoo, Kim, Kwang S.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.33 MB

english, 2015

14

On the structural stability of ionic liquid–IRMOF composites: a computational study

Abroshan, Hadi, Kim, Hyung J.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

15

Hofmeister effect of salt mixtures on thermo-responsive poly(propylene oxide)

Zajforoushan Moghaddam, Saeed, Thormann, Esben

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.65 MB

english, 2015

16

Local optical responses of plasmon resonances visualised by near-field optical imaging

Okamoto, Hiromi, Narushima, Tetsuya, Nishiyama, Yoshio, Imura, Kohei

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.14 MB

english, 2015

17

Sequential “click” functionalization of mesoporous titania for energy-relay dye enhanced dye-sensitized solar cells

Unger, Eva L., Fretz, Samuel J., Lim, Bogyu, Margulis, George Y., McGehee, Michael D., Stack, T. Daniel P.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

18

Electronic structure and electrode properties of tetracyanoquinodimethane (TCNQ): a surface science investigation of lithium intercalation into TCNQ

Precht, Ruben, Hausbrand, René, Jaegermann, Wolfram

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.39 MB

english, 2015

19

Temperature-cycle microscopy reveals single-molecule conformational heterogeneity

Yuan, Haifeng, Gaiduk, Alexander, Siekierzycka, Joanna R., Fujiyoshi, Satoru, Matsushita, Michio, Nettels, Daniel, Schuler, Benjamin, Seidel, Claus A. M., Orrit, Michel

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

20

Reversible oxygen addition on a triplet sensitizer molecule: protection from excited state depopulation

Filatov, Mikhail A., Heinrich, Ernesta, Busko, Dmitry, Ilieva, Iliyana Z., Landfester, Katharina, Baluschev, Stanislav

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

21

Theoretical design of solvatochromism switching by photochromic reactions using donor–acceptor disubstituted diarylethene derivatives with oxidized thiophene rings

Okuno, Katsuki, Shigeta, Yasuteru, Kishi, Ryohei, Nakano, Masayoshi

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.20 MB

english, 2015

22

Estimating successive pK a values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

Tummanapelli, Anil Kumar, Vasudevan, Sukumaran

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.97 MB

english, 2015

23

Quantum interference and electron correlation in charge transport through triangular quantum dot molecules

Chen, Chih-Chieh, Chang, Yia-chung, Kuo, David M. T.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.16 MB

english, 2015

24

Isolating the spectral signature of H 3 O + in the smallest droplet of dissociated HCl acid

Mancini, John S., Bowman, Joel M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.55 MB

english, 2015

25

Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101

Du, Jonathan J., Váradi, Linda, Tan, Jinlong, Zhao, Yiliang, Groundwater, Paul W., Platts, James A., Hibbs, David E.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.26 MB

english, 2015

26

Möbius–Hückel topology switching in an expanded porphyrin cation radical as studied by EPR and ENDOR spectroscopy

Möbius, Klaus, Plato, Martin, Klihm, Gudrun, Laurich, Christoph, Savitsky, Anton, Lubitz, Wolfgang, Szyszko, Bartosz, Stępień, Marcin, Latos-Grażyński, Lechosław

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.96 MB

english, 2015

27

Molecular simulations for dynamic nuclear polarization in liquids: a case study of TEMPOL in acetone and DMSO

Küçük, Sami Emre, Neugebauer, Petr, Prisner, Thomas F., Sezer, Deniz

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.73 MB

english, 2015

28

Correlating structure with non-linear optical properties in xAs 40 Se 60 ·(1 − x)As 40 S 60 glasses

Barney, Emma R., Abdel-Moneim, Nabil S., Towey, James J., Titman, Jeremy, McCarthy, John E., Bookey, Henry T., Kar, Ajoy, Furniss, David, Seddon, Angela B.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.06 MB

english, 2015

29

Decomposition of fluorophosphoryl diazide: a joint experimental and theoretical study

Li, Dingqing, Li, Hongmin, Zhu, Bifeng, Zeng, Xiaoqing, Willner, Helge, Beckers, Helmut, Neuhaus, Patrik, Grote, Dirk, Sander, Wolfram

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

30

Theoretical study on the stability of double-decker type metal phthalocyanines, M(Pc) 2 and M(Pc) 2+ (M = Ti, Sn and Sc): a critical assessment on the performance of density functionals

Sumimoto, Michinori, Kawashima, Yukio, Hori, Kenji, Fujimoto, Hitoshi

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.55 MB

english, 2015

31

Gold nanoparticles embedded in silica hollow nanospheres induced by compressed CO 2 as an efficient catalyst for selective oxidation

Guo, Li, Zhang, Ran, Chen, Chen, Chen, Jizhong, Zhao, Xiuge, Chen, Angjun, Liu, Xuerui, Xiu, Yuhe, Hou, Zhenshan

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

32

Synthesis and photophysical properties of a “face-to-face” stacked tetracene dimer

Liu, Heyuan, Nichols, Valerie M., Shen, Li, Jahansouz, Setarah, Chen, Yuhan, Hanson, Kerry M., Bardeen, Christopher J., Li, Xiyou

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.58 MB

english, 2015

33

Effect of shape biaxiality on the phase behavior of colloidal liquid-crystal monolayers

González-Pinto, Miguel, Martínez-Ratón, Yuri, Velasco, Enrique, Varga, Szabolcs

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.89 MB

english, 2015

34

Synthesis and characterization of an octaarginine functionalized graphene oxide nano-carrier for gene delivery applications

Imani, Rana, Emami, Shahriar Hojjati, Faghihi, Shahab

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.73 MB

english, 2015

35

Special adhesion of natural honeycomb walls and their application

Guo, Tianqi, Li, Muchen, Heng, Liping, Jiang, Lei

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.94 MB

english, 2015

36

One-step fabrication of robust fabrics with both-faced superhydrophobicity for the separation and capture of oil from water

Li, Jian, Yan, Long, Zhao, Yuzhu, Zha, Fei, Wang, Qingtao, Lei, Ziqiang

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.64 MB

english, 2015

37

On the crumpling of polycrystalline graphene by molecular dynamics simulation

Becton, Matthew, Zhang, Liuyang, Wang, Xianqiao

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.54 MB

english, 2015

38

Interaction of triblock co-polymer micelles with phospholipid-bilayer: a spectroscopic investigation using a potential chloride channel blocker

Ganguly, Aniruddha, Ghosh, Soumen, Guchhait, Nikhil

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.54 MB

english, 2015

39

A novel Ni–WC/AC catalyst with enhanced electroactivity for glucose oxidation

Qi, Suitao, Yue, Jiaqi, Hao, Chen, Li, Yingying, Yi, Chunhai, Yang, Bolun

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

40

Origin of photoactivity in graphitic carbon nitride and strategies for enhancement of photocatalytic efficiency: insights from first-principles computations

Zhang, Haijun, Zuo, Xueqin, Tang, Huaibao, Li, Guang, Zhou, Zhen

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.57 MB

english, 2015

41

Promoting the “water-wire” mechanism of double proton transfer in [2,2′-bipyridyl]-3,3′-diol by porous gold nanoparticles

Nag, Tarak Nath, Das, Tarasankar, Mondal, Somen, Maity, Arnab, Purkayastha, Pradipta

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.56 MB

english, 2015

42

Gold nanocrystal arrays as a macroscopic platform for molecular junction thermoelectrics

Chang, W. B., Russ, B., Ho, V., Urban, J. J., Segalman, R. A.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

43

Simple, yet powerful methodologies for conformational sampling of proteins

Harada, Ryuhei, Takano, Yu, Baba, Takeshi, Shigeta, Yasuteru

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.55 MB

english, 2015

44

Reactions of allylic radicals that impact molecular weight growth kinetics

Wang, Kun, Villano, Stephanie M., Dean, Anthony M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 4.70 MB

english, 2015

45

Synthesis of palladium nanoparticles on TiO 2 (110) using a beta-diketonate precursor

Lei, Yu, Liu, Bin, Lu, Junling, Lin, Xiao, Gao, Li, Guisinger, Nathan P., Greeley, Jeffrey P., Elam, Jeffrey W.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.74 MB

english, 2015

46

Physico-chemical changes in Ca, Sr and Al-doped La–Mn–O perovskites upon thermochemical splitting of CO 2 via redox cycling

Gálvez, M. E., Jacot, R., Scheffe, J., Cooper, T., Patzke, G., Steinfeld, A.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.50 MB

english, 2015

47

Nitrogen-doped carbon nanoparticles derived from acrylonitrile plasma for electrochemical oxygen reduction

Panomsuwan, Gasidit, Saito, Nagahiro, Ishizaki, Takahiro

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.71 MB

english, 2015

48

Magnetostructural dynamics of Rieske versus ferredoxin iron–sulfur cofactors

Ali, Md. Ehesan, Staemmler, Volker, Marx, Dominik

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.38 MB

english, 2015

49

Model dyads for 2PA uncaging of a protecting group via photoinduced electron transfer

Ciuciu, Adina I., Korzycka, Karolina A., Lewis, Wilfred J. M., Bennett, Philip M., Anderson, Harry L., Flamigni, Lucia

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.11 MB

english, 2015

50

Oscillations and patterns in a model of simultaneous CO and C 2 H 2 oxidation and NO x reduction in a cross-flow reactor

Hadač, Otto, Kohout, Martin, Havlica, Jaromír, Schreiber, Igor

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.70 MB

english, 2015

51

Frenetic aspects of second order response

Basu, Urna, Krüger, Matthias, Lazarescu, Alexandre, Maes, Christian

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.09 MB

english, 2015

52

Non-invasive and continuous monitoring of the sol–gel phase transition of supramolecular gels using a fast (open-ended coaxial) microwave sensor

Carrillo, Adela I., Bachl, Jürgen, Mayr, Judith, Plaza-González, Pedro J., Cátala-Civera, José M., Díaz Díaz, David

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.32 MB

english, 2015

53

Sub-femtosecond quantum dynamics of the strong-field ionization of water to the X̃ 2 B 1 and Ã 2 A 1 states of the cation

Jayachander Rao, B., Varandas, A. J. C.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 3.51 MB

english, 2015

54

Containerless solidification of undercooled SrO–Al 2 O 3 binary melts

Kato, Katsuyoshi, Masuno, Atsunobu, Inoue, Hiroyuki

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.06 MB

english, 2015

55

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

56

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.13 MB

english, 2015

57

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.12 MB

english, 2015

58

Optical discrimination of racemic from achiral solutions

Steinbacher, Andreas, Nuernberger, Patrick, Brixner, Tobias

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.02 MB

english, 2015

59

Rotation-induced recovery and bleaching in magnetic resonance

Perez Linde, Angel J., Chinthalapalli, Srinivas, Carnevale, Diego, Bodenhausen, Geoffrey

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.78 MB

english, 2015

60

Solid nanoarchitecture – Cu( ii ) solution: dynamics of the chemical communication

Millesi, Salvatrice, Maccarrone, Giuseppe, Gulino, Antonino

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.92 MB

english, 2015

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