Volume 14; Issue 43

Physical Chemistry Chemical Physics

Volume 14; Issue 43

1

Towards chemically accurate simulation of molecule–surface reactions

Kroes, Geert-Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.77 MB

english, 2012

2

Is C60 buckminsterfullerene aromatic?

Chen, Zhongfang, Wu, Judy I., Corminboeuf, Clémence, Bohmann, Jonathan, Lu, Xin, Hirsch, Andreas, Schleyer, Paul von Ragué

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

3

Electronic structure and bonding of lanthanoid(iii) carbonates

Jeanvoine, Yannick, Miró, Pere, Martelli, Fausto, Cramer, Christopher J., Spezia, Riccardo

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.38 MB

english, 2012

4

The π-conjugated P-flowers C16(PH)8 and C16(PF)8 are potential materials for organic n-type semiconductors

Huong, Vu Thi Thu, Tai, Truong Ba, Nguyen, Minh Tho

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.65 MB

english, 2012

5

Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

Islas, Rafael, Poater, Jordi, Matito, Eduard, Solà, Miquel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.50 MB

english, 2012

6

A metastable He–O bond inside a ferroelectric molecular cavity: (HeO)(LiF)2

Grochala, Wojciech

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.46 MB

english, 2012

7

High pressure structures of “111” type iron-based superconductors predicted from first-principles

Zhang, Xinxin, Wang, Yanchao, Ma, Yanming

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.68 MB

english, 2012

8

Ultrafast exciton dynamics in InAs/ZnSe nanocrystal quantum dots

Cadirci, Musa, Stubbs, Stuart K., Hardman, Samantha J. O., Masala, Ombretta, Allan, Guy, Delerue, Christophe, Pickett, Nigel, Binks, David J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

9

Efficiency-improved organic solar cells based on plasticizer assisted soft embossed PEDOT:PSS layers

Meier, Robert, Birkenstock, Christopher, Palumbiny, Claudia M., Müller-Buschbaum, Peter

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.05 MB

english, 2012

10

Some novel molecular frameworks involving representative elements

Chakraborty, Arindam, Bandaru, Sateesh, Das, Ranjita, Duley, Soma, Giri, Santanab, Goswami, Koushik, Mondal, Sukanta, Pan, Sudip, Sen, Soumya, Chattaraj, Pratim K.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 7.28 MB

english, 2012

11

Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite–water interface

Wolthers, M., Di Tommaso, D., Du, Z., de Leeuw, N. H.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.63 MB

english, 2012

12

Understanding properties of electrified interfaces as a prerequisite for label-free DNA hybridization detection

Gebala, Magdalena, Schuhmann, Wolfgang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.84 MB

english, 2012

13

CBe5E− (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

Castro, Abril C., Martínez-Guajardo, Gerardo, Johnson, Thomas, Ugalde, Jesus M., Wu, Yan-bo, Mercero, José M., Heine, Thomas, Donald, Kelling J., Merino, Gabriel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.56 MB

english, 2012

14

Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K–Br)

Villanueva, Estefanía F., Redondo, Pilar, Rayón, Víctor M., Barrientos, Carmen, Largo, Antonio

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

15

The performance of density functional based methods in the description of selected biological systems and processes

Alberto, Marta E., Marino, Tiziana, Russo, Nino, Sicilia, Emilia, Toscano, Marirosa

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.12 MB

english, 2012

16

Chemical bonding in supermolecular flowers

Castro, Abril C., Johansson, Mikael P., Merino, Gabriel, Swart, Marcel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.48 MB

english, 2012

17

Structure and stability of cyclic peptide based nanotubes: a molecular dynamics study of the influence of amino acid composition

Vijayaraj, Ramadoss, Van Damme, Sofie, Bultinck, Patrick, Subramanian, Venkatesan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.47 MB

english, 2012

18

Transient IR spectroscopy and ab initio calculations on ESIPT in 3-hydroxyflavone solvated in acetonitrile

Chevalier, Katharina, Wolf, Matthias M. N., Funk, Andreas, Andres, Marko, Gerhards, Markus, Diller, Rolf

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.65 MB

english, 2012

19

Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy

Dryza, Viktoras, Poad, Berwyck L. J., Bieske, Evan J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.66 MB

english, 2012

20

A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models

McBride, Carl, Aragones, Juan L., Noya, Eva G., Vega, Carlos

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

21

How are small endohedral silicon clusters stabilized?

Avaltroni, Fabrice, Steinmann, Stephan N., Corminboeuf, Clémence

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.28 MB

english, 2012

22

Air-stable and efficient inorganic–organic heterojunction solar cells using PbS colloidal quantum dots co-capped by 1-dodecanethiol and oleic acid

Kim, Sungwoo, Im, Sang Hyuk, Kang, Meejae, Heo, Jin Hyuck, Seok, Sang Il, Kim, Sang-Wook, Mora-Seró, Iván, Bisquert, Juan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.93 MB

english, 2012

23

Binding of cerium monoxide to annulenes and buckybowls

Tsipis, Athanassios C.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 987 KB

english, 2012

24

Many M©Bn boron wheels are local, but not global minima

Liao, Yunlong, Cruz, Clara Leticia, von Ragué Schleyer, Paul, Chen, Zhongfang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.08 MB

english, 2012

25

Plane and simple: planar tetracoordinate carbon centers in small molecules

Crigger, Chad, Wittmaack, Bernard K., Tawfik, Marina, Merino, Gabriel, Donald, Kelling J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.39 MB

english, 2012

26

Selected AB42−/− (A = C, Si, Ge; B = Al, Ga, In) ions: a battle between covalency and aromaticity, and prediction of square planar Si in SiIn42−/−

Alexandrova, Anastassia N., Nayhouse, Michael J., Huynh, Mioy T., Kuo, Jonathan L., Melkonian, Arek V., Chavez, Gerardo, Hernando, Nina M., Kowal, Matthew D., Liu, Chi-Ping

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.46 MB

english, 2012

27

The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives

Zhou, Panwang, Liu, Jianyong, Yang, Songqiu, Chen, Junsheng, Han, Keli, He, Guozhong

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.66 MB

english, 2012

28

Application of inelastic neutron scattering to studies of CO2 reforming of methane over alumina-supported nickel and gold-doped nickel catalysts

Silverwood, Ian P., Hamilton, Neil G., McFarlane, Andrew R., Kapitán, Josef, Hecht, Lutz, Norris, Elizabeth L., Mark Ormerod, R., Frost, Christopher D., Parker, Stewart F., Lennon, David

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.17 MB

english, 2012

29

(H3N–BH3)4: the ammonia borane tetramer

Guerra, Doris, David, Jorge, Restrepo, Albeiro

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.39 MB

english, 2012

30

Predicting new, simple inorganic species by quantum chemical calculations: some successes

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1008 KB

english, 2012

31

Multi-decker tricarbonyl-bridged sandwich complexes of transition metals: structure, stability and electron-counting rules

Gribanova, Tatyana N., Minyaev, Ruslan M., Minkin, Vladimir I.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.30 MB

english, 2012

32

Helium nanodroplets doped with xenon and rubidium atoms: a case study of van der Waals interactions between heliophilic and heliophobic dopants

Poms, Johannes, Hauser, Andreas W., Ernst, Wolfgang E.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.11 MB

english, 2012

33

A new isomer of C20 and a way to a new C240

Cárdenas, Carlos, Muñoz, Francisco, Muñoz, Macarena, Bernardin, Alejandro, Fuentealba, Patricio

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.54 MB

english, 2012

34

Applications of light scattering in dye-sensitized solar cells

Zhang, Qifeng, Myers, Daniel, Lan, Jolin, Jenekhe, Samson A., Cao, Guozhong

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 8.08 MB

english, 2012

35

Resonance-Raman microspectroscopy for quality assurance of dye-sensitized NiOx films with respect to dye desorption kinetics in water

Bräutigam, Maximilian, Schulz, Martin, Inglis, Jane, Popp, Jürgen, Vos, Johannes G., Dietzek, Benjamin

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.11 MB

english, 2012

36

Surface orientation effects in crystalline–amorphous silicon interfaces

Nolan, Michael, Legesse, Merid, Fagas, Giorgos

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.67 MB

english, 2012

37

Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model

Lai, Pin-Kuang, Hsieh, Chieh-Ming, Lin, Shiang-Tai

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.62 MB

english, 2012

38

Structural changes upon replacing carbonyl groups with thiocarbonyl groups in first row transition metal derivatives: new insights

Bruce King, R., Zhang, Zhong, Li, Qian-shu, Schaefer, III, Henry F.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

39

Water binding energies of [Pb(amino acid-H)H2O]+ complexes determined by blackbody infrared radiative dissociation

Burt, Michael B., Decker, Sarah G. A., Fridgen, Travis D.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.74 MB

english, 2012

40

The effect of oxygen vacancies on the binding interactions of NH3 with rutile TiO2(110)-1 × 1

Kim, Boseong, Li, Zhenjun, Kay, Bruce D., Dohnálek, Zdenek, Kim, Yu Kwon

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.00 MB

english, 2012

41

Endohedral metallofullerene Sc3NC@C84: a theoretical prediction

Wang, Dong-Lai, Xu, Hong-Liang, Su, Zhong-Min, Xin, Guang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.75 MB

english, 2012

42

Contents list

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 10.83 MB

english, 2012

43

Unique reactivity of Fe nanoparticles–defective graphene composites toward NHx (x = 0, 1, 2, 3) adsorption: a first-principles study

Liu, Xin, Meng, Changgong, Han, Yu

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

44

Back matter

Journal:

Physical Chemistry Chemical Physics

Year:

2012

File:

PDF, 423 KB

2012

45

Front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

File:

PDF, 754 KB

2012

46

All-polymer solar cells with bulk heterojunction nanolayers of chemically doped electron-donating and electron-accepting polymers

Nam, Sungho, Shin, Minjung, Park, Soohyeong, Lee, Sooyong, Kim, Hwajeong, Kim, Youngkyoo

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.52 MB

english, 2012

47

Evolution of polymer photovoltaic performances from subtle chemical structure variations

Yan, Han, Li, Denghua, Lu, Kun, Zhu, Xiangwei, Zhang, Yajie, Yang, Yanlian, Wei, Zhixiang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.62 MB

english, 2012

48

Vacuum-ultraviolet circular dichroism reveals DNA duplex formation between short strands of adenine and thymine

Nielsen, Lisbeth Munksgaard, Hoffmann, Søren Vrønning, Brøndsted Nielsen, Steen

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.01 MB

english, 2012

49

Novel group 13 Lewis superacids and 13–15 donor–acceptor cryptands for hydrogen activation: a theoretical study

Timoshkin, Alexey Y., Morokuma, Keiji

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.14 MB

english, 2012

50

Double-chain planar D2h B4H2, C2h B8H2, and C2h B12H2: conjugated aromatic borenes

Li, Da-Zhi, Chen, Qiang, Wu, Yan-Bo, Lu, Hai-Gang, Li, Si-Dian

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

51

Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules

Huggins, David J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.42 MB

english, 2012

52

Fusing cubanes to 1,5-hexadiene

Harrison, Jason G., Tantillo, Dean J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

53

Mesoscale simulations of biomolecular transport through nanofilters with tapered and cylindrical geometries

Ileri, Nazar, Létant, Sonia E., Palazoglu, Ahmet, Stroeve, Pieter, Tringe, Joseph W., Faller, Roland

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.49 MB

english, 2012

54

Connecting the (quantum) dots: towards hybrid photovoltaic devices based on chalcogenide gels

De Freitas, Jilian N., Korala, Lasantha, Reynolds, Luke X., Haque, Saif A., Brock, Stephanie L., Nogueira, Ana F.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.77 MB

english, 2012

55

Inside front cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

File:

PDF, 684 KB

2012

56

Comparing the interactions of DNA, polyamide (PNA) and polycarbamate nucleic acid (PCNA) oligomers with graphene oxide (GO)

Kotikam, Venubabu, Fernandes, Moneesha, Kumar, Vaijayanti Anil

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.40 MB

english, 2012

57

Ultracold fluorine production via Doppler cooled BeF

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.29 MB

english, 2012

58

Inside back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

File:

PDF, 1.68 MB

2012

59

Neutral noble gas compounds exhibiting a Xe–Xe bond: structure, stability and bonding situation

Fernández, Israel, Frenking, Gernot

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.65 MB

english, 2012

60

Back cover

Journal:

Physical Chemistry Chemical Physics

Year:

2012

File:

PDF, 1.22 MB

2012

61

D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Wu, Yan-Bo, Duan, Yan, Lu, Gang, Lu, Hai-Gang, Yang, Pin, Schleyer, Paul von Ragué, Merino, Gabriel, Islas, Rafael, Wang, Zhi-Xiang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.52 MB

english, 2012

62

DFT studies on the structure and properties of the carbon aluminium Al3C cluster, a pseudohalogen superatom

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.75 MB

english, 2012

63

Metal–insulator transition in V1−xWxO2: structural and electronic origin

Si, Cheng, Xu, Wei, Wang, Huan, Zhou, Jing, Ablat, Abduleziz, Zhang, Linjuan, Cheng, Jie, Pan, Zhiyun, Fan, Lele, Zou, Chongwen, Wu, Ziyu

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.31 MB

english, 2012

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