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Physical Chemistry Chemical Physics

An international journal for the fastest publication of high-quality original work in physical chemistry, chemical physics and biophysical chemistry.



PCCP Perspectives 2007


The PCCP  Perspective was introduced in May 2007 to replace the Invited Article.  Perspectives are commissioned by the PCCP Editorial Board and are intended to be high profile articles presenting authoritative state-of-the-art accounts of selected research fields, whilst recognizing the wide readership of PCCP. The topics are chosen from within the areas of physical chemistry and chemical physics. They may take the form of a personal account of research, or a critical analysis of a topic of current interest.

PCCP Invited Articles Archive

PCCP Invited Articles published from 1999-2006 can be viewed here

Critical evaluation of mass spectrometric measurement of dissociation constants: accuracy and cross-validation against surface plasmon resonance and circular dichroism for the calmodulin–melittin system
Sonal Mathur, Martin Badertscher, Michael Scott and Renato Zenobi, Phys. Chem. Chem. Phys., 2007, 9, 6187
DOI: 10.1039/b707946j
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Voids, generic van der Waals equation of state, and transport coefficients of liquids
Byung Chan Eu, Phys. Chem. Chem. Phys., 2007, 9, 6171
DOI: 10.1039/b705542k
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Single-wall carbon nanotubes and peapods investigated by EPR
B. Corzilius, K.-P. Dinse and K. Hata, Phys. Chem. Chem. Phys., 2007, 9, 6063
DOI: 10.1039/b707936m
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Frequency-dependent response properties and excitation energies from one-electron density matrix functionals
Katarzyna Pernal and Jerzy Cioslowski, Phys. Chem. Chem. Phys., 2007, 9, 5956
DOI: 10.1039/b704797e
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Electron and energy transfer in donor–acceptor systems with conjugated molecular bridges
Bo Albinsson, Mattias P. Eng, Karin Pettersson and Mikael U. Winters, Phys. Chem. Chem. Phys., 2007, 9, 5847
DOI: 10.1039/b706122f
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Porphyrin linked poly(pyridyl)-based conjugates as artificial photosynthetic reaction centre models
Andrew C. Benniston, Phys. Chem. Chem. Phys., 2007, 9, 5739
DOI: 10.1039/b708166a
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The effect of surface active solutes on bubbles in an acoustic field
Muthupandian Ashokkumar and Franz Grieser, Phys. Chem. Chem. Phys., 2007, 9, 5631
DOI: 10.1039/b707306m
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Fourth-order coherent Raman spectroscopy in a time domain: applications to buried interfaces
Tomonori Nomoto and Hiroshi Onishi, Phys. Chem. Chem. Phys., 2007, 9, 5515
DOI: 10.1039/b704566m
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Theory and computation of nuclear magnetic resonance parameters
Juha Vaara, Phys. Chem. Chem. Phys., 2007, 9, 5399
DOI: 10.1039/b706135h
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Non-covalent interactions in biomacromolecules
Jií erný and Pavel Hobza, Phys. Chem. Chem. Phys., 2007, 9, 5291
DOI: 10.1039/b704781a
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The colloid structural forces as a tool for particle characterization and control of dispersion stability
Elka S. Basheva, Peter A. Kralchevsky, Krassimir D. Danov, Kavssery P. Ananthapadmanabhan and Alex Lips, Phys. Chem. Chem. Phys., 2007, 9, 5183
DOI: 10.1039/b705758j
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Design principles for Brownian molecular machines: how to swim in molasses and walk in a hurricane
R. Dean Astumian, Phys. Chem. Chem. Phys., 2007, 9, 5067
DOI: 10.1039/b708995c
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Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory
Gregory Ho, Mitchell T. Ong, Kyle J. Caspersen and Emily A. Carter, Phys. Chem. Chem. Phys., 2007, 9, 4951
DOI: 10.1039/b705455f
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Structural and dynamical properties of guest molecules confined in mesoporous silica materials revealed by NMR
Gerd Buntkowsky, Hergen Breitzke, Anna Adamczyk, Frank Roelofs, Thomas Emmler, Egbert Gedat, Bob Grünberg, Yeping Xu, Hans-Heinrich Limbach, Ilja Shenderovich, Anastasia Vyalikh and Gerhard Findenegg, Phys. Chem. Chem. Phys., 2007, 9, 4843
DOI: 10.1039/b707322d
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Reactivity of Ti(IV) species hosted in TS-1 towards H2O2–H2O solutions investigated by ab initio cluster and periodic approaches combined with experimental XANES and EXAFS data: a review and new highlights
Silvia Bordiga, Francesca Bonino, Alessandro Damin and Carlo Lamberti, Phys. Chem. Chem. Phys., 2007, 9, 4854
DOI: 10.1039/b706637f
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Solid-state NMR of endohedral hydrogen–fullerene complexes
M. Carravetta, A. Danquigny, S. Mamone, F. Cuda, O. G. Johannessen, I. Heinmaa, K. Panesar, R. Stern, M. C. Grossel, A. J. Horsewill, A. Samoson, M. Murata, Y. Murata, K. Komatsu and M. H. Levitt, Phys. Chem. Chem. Phys., 2007, 9, 4879
DOI: 10.1039/b707075f
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Formation and properties of metal clusters isolated in helium droplets
Josef Tiggesbäumker and Frank Stienkemeier, Phys. Chem. Chem. Phys., 2007, 9, 4748
DOI: 10.1039/b703575f
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Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic?
Robert Vácha, Victoria Buch, Anne Milet, J. Paul Devlin and Pavel Jungwirth, Phys. Chem. Chem. Phys., 2007, 9, 4736
DOI: 10.1039/b704491g
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The strength of EPR and ENDOR techniques in revealing structure–function relationships in metalloproteins
Sabine Van Doorslaer and Evi Vinck, Phys. Chem. Chem. Phys., 2007, 9, 4620
DOI: 10.1039/b701568b
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Charging of metal clusters in helium droplets exposed to intense femtosecond laser pulses
T. Döppner, Th. Diederich, A. Przystawik, N. X. Truong, Th. Fennel, J. Tiggesbäumker and K. -H. Meiwes-Broer, Phys. Chem. Chem. Phys., 2007, 9, 4639
DOI: 10.1039/b703707d
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Ab initio methods for reactive potential surfaces
Lawrence B. Harding, Stephen J. Klippenstein and Ahren W. Jasper, Phys. Chem. Chem. Phys., 2007, 9, 4055
DOI: 10.1039/b705390h
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Kinetic parameters for gas-phase reactions: Experimental and theoretical challenges
S. A. Carl, L. Vereecken and J. Peeters, Phys. Chem. Chem. Phys., 2007, 9, 4071
DOI: 10.1039/b705505f
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Master equation methods for multiple well systems: application to the 1-,2-pentyl system
Struan H. Robertson, Michael J. Pilling, Luminita C. Jitariu and Ian H. Hillier, Phys. Chem. Chem. Phys., 2007, 9, 4085
DOI: 10.1039/b704736c
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On the photolysis of simple anions and neutral molecules as sources of O–/OH, SOx– and Cl in aqueous solution
Hartmut Herrmann, Phys. Chem. Chem. Phys., 2007, 9, 3935
DOI: 10.1039/b618565g
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Reaction products in mass spectrometry elucidated with infrared spectroscopy
Nick C. Polfer and Jos Oomens, Phys. Chem. Chem. Phys., 2007, 9, 3804
DOI: 10.1039/b702993b
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Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters
Andrzej L. Sobolewski and Wolfgang Domcke, Phys. Chem. Chem. Phys., 2007, 9, 3818
DOI: 10.1039/b704066k
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Kinetic measurements of hydrocarbon conversion reactions on model metal surfaces
Jarod Wilson, Hansheng Guo, Ricardo Morales, Egor Podgornov, Ilkeun Lee and Francisco Zaera, Phys. Chem. Chem. Phys., 2007, 9, 3830
DOI: 10.1039/b702652h
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Photoinduced chirality in azobenzene-containing polymer systems
Suk-Won Choi, Susumu Kawauchi, Na Young Ha and Hideo Takezoe, Phys. Chem. Chem. Phys., 2007, 9, 3671
DOI: 10.1039/b702835k
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Surface chemistry of room-temperature ionic liquids
Cesar Aliaga, Cherry S. Santos and Steven Baldelli, Phys. Chem. Chem. Phys., 2007, 9, 3683
DOI: 10.1039/b703574h
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Stress adaptation in ceramic thin films
Igor Lubomirsky, Phys. Chem. Chem. Phys., 2007, 9, 3701
DOI: 10.1039/b616974k
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How to make big molecules fly out of liquid water: applications, features and physics of laser assisted liquid phase dispersion mass spectrometry
Ales Charvat and Bernd Abel, Phys. Chem. Chem. Phys., 2007, 9, 3335
DOI: 10.1039/b615114k
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Wigner function approach to the quantum Brownian motion of a particle in a potential
W. T. Coffey, Yu. P. Kalmykov, S. V. Titov and B. P. Mulligan, Phys. Chem. Chem. Phys., 2007, 9, 3361
DOI: 10.1039/b614554j
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Tuning the redox properties of metalloporphyrin- and metallophthalocyanine-based molecular electrodes for the highest electrocatalytic activity in the oxidation of thiols
Fethi Bedioui, Sophie Griveau, Tebello Nyokong, A. John Appleby, Claudia A. Caro, Miguel Gulppi, Gonzalo Ochoa and José H. Zagal, Phys. Chem. Chem. Phys., 2007, 9, 3383
DOI: 10.1039/b618767f
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Casting a new light on azide photochemistry: photolytic production of cyclic-N3
Peter C. Samartzis and Alec M. Wodtke, Phys. Chem. Chem. Phys., 2007, 9, 3054
DOI: 10.1039/b704782g
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Endohedral clusterfullerenes—playing with cluster and cage sizes
Lothar Dunsch and Shangfeng Yang, Phys. Chem. Chem. Phys., 2007, 9, 3067
DOI: 10.1039/b704143h
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Resonant infrared multiphoton dissociation spectroscopy of gas-phase protonated peptides. Experiments and Car–Parrinello dynamics at 300 K
G. Grégoire, M. P. Gaigeot, D. C. Marinica, J. Lemaire, J. P. Schermann and C. Desfrançois, Phys. Chem. Chem. Phys., 2007, 9, 3082
DOI: 10.1039/b618094a
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Quantum chemical insights in energy dissipation and carotenoid radical cation formation in light harvesting complexes
Michael Wormit and Andreas Dreuw, Phys. Chem. Chem. Phys., 2007, 9, 2917
DOI: 10.1039/b703028b
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A well-tempered density functional theory of electrons in molecules
Ester Livshits and Roi Baer, Phys. Chem. Chem. Phys., 2007, 9, 2932
DOI: 10.1039/b617919c
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Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties
Ove Christiansen, Phys. Chem. Chem. Phys., 2007, 9, 2942
DOI: 10.1039/b618764a
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On the nature of hydrogen bonds: an overview on computational studies and a word about patterns
Isabel Rozas, Phys. Chem. Chem. Phys., 2007, 9, 2782
DOI: 10.1039/b618225a
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Calculation and analysis of NMR spin–spin coupling constants
Dieter Cremer and Jürgen Gräfenstein, Phys. Chem. Chem. Phys., 2007, 9, 2791
DOI: 10.1039/b700737j
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What have we learnt about heavy carbenes through laser flash photolysis studies?
Rosa Becerra and Robin Walsh, Phys. Chem. Chem. Phys., 2007, 9, 2817
DOI: 10.1039/b617844h
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Modelling of morphology and proton transport in PFSA membranes
James A. Elliott and Stephen J. Paddison, Phys. Chem. Chem. Phys., 2007, 9, 2602
DOI: 10.1039/b701234a
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Anodic electron transfer mechanisms in microbial fuel cells and their energy efficiency
Uwe Schröder, Phys. Chem. Chem. Phys., 2007, 9, 2619
DOI: 10.1039/b703627m
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Dye-sensitized nanocrystalline solar cells
Laurence M. Peter, Phys. Chem. Chem. Phys., 2007, 9, 2630
DOI: 10.1039/b617073k
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Hydrogen storage: the remaining scientific and technological challenges
Michael Felderhoff, Claudia Weidenthaler, Rittmar von Helmolt and Ulrich Eberle, Phys. Chem. Chem. Phys., 2007, 9, 2643
DOI: 10.1039/b701563c
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Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media
Jacob S. Spendelow and Andrzej Wieckowski, Phys. Chem. Chem. Phys., 2007, 9, 2654
DOI: 10.1039/b703315j
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Adsorption properties of HKUST-1 toward hydrogen and other small molecules monitored by IR
S. Bordiga, L. Regli, F. Bonino, E. Groppo, C. Lamberti, B. Xiao, P. S. Wheatley, R. E. Morris and A. Zecchina, Phys. Chem. Chem. Phys., 2007, 9, 2676
DOI: 10.1039/b703643d
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An introduction to bubble dynamics
Francesca Lugli and Francesco Zerbetto, Phys. Chem. Chem. Phys., 2007, 9, 2447
DOI: 10.1039/b700766c
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Application of valence-bond techniques to the study of weakly bound complexes. The potential energy surface of the Ne–CH4 system
F. Cargnoni, M. Mella and M. Raimondi, Phys. Chem. Chem. Phys., 2007, 9, 2457
DOI: 10.1039/b700143f
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Femtosecond quantum control of molecular dynamics in the condensed phase
Patrick Nuernberger, Gerhard Vogt, Tobias Brixner and Gustav Gerber, Phys. Chem. Chem. Phys., 2007, 9, 2470
DOI: 10.1039/b618760a
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Surface studies of gas sensing metal oxides
Matthias Batzill and Ulrike Diebold, Phys. Chem. Chem. Phys., 2007, 9, 2307
DOI: 10.1039/b617710g
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Layer-by-layer assembly as a versatile bottom-up nanofabrication technique for exploratory research and realistic application
Katsuhiko Ariga, Jonathan P. Hill and Qingmin Ji, Phys. Chem. Chem. Phys., 2007, 9, 2319
DOI: 10.1039/b700410a
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Bimolecular reactions of molecular dications: reactivity paradigms and bond-forming processes
Jana Roithová and Detlef Schröder, Phys. Chem. Chem. Phys., 2007, 9, 2341
DOI: 10.1039/b617681j
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Ultrafast dynamics in complex fluids observed through the ultrafast optically-heterodyne-detected optical-Kerr-effect (OHD-OKE)
Neil T. Hunt, Andrew A. Jaye and Stephen R. Meech, Phys. Chem. Chem. Phys., 2007, 9, 2167
DOI: 10.1039/b616078f
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Semiconductor and ceramic nanoparticle films deposited by chemical bath deposition
Gary Hodes, Phys. Chem. Chem. Phys., 2007, 9, 2181
DOI: 10.1039/b616684a
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Controlling crystallization and its absence: proteins, colloids and patchy models
Jonathan P. K. Doye, Ard A. Louis, I-Chun Lin, Lucy R. Allen, Eva G. Noya, Alex W. Wilber, Hoong Chwan Kok and Rosie Lyus, Phys. Chem. Chem. Phys., 2007, 9, 2197
DOI: 10.1039/b614955c
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Circular and linear dichroism of proteins
Benjamin M. Bulheller, Alison Rodger and Jonathan D. Hirst, Phys. Chem. Chem. Phys., 2007, 9, 2020
DOI: 10.1039/b615870f
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Luminescent chemosensors based on semiconductor quantum dots
Françisco M. Raymo and Ibrahim Yildiz, Phys. Chem. Chem. Phys., 2007, 9, 2036
DOI: 10.1039/b616017d
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New theoretical investigations of the photodissociation of ozone in the Hartley, Huggins, Chappuis, and Wulf bands
S. Yu. Grebenshchikov, Z.-W. Qu, H. Zhu and R. Schinke, Phys. Chem. Chem. Phys., 2007, 9, 2044
DOI: 10.1039/b701020f
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Fluorescence correlation spectroscopy using quantum dots: advances, challenges and opportunities
Romey F. Heuff, Jody L. Swift and David T. Cramb, Phys. Chem. Chem. Phys., 2007, 9, 1870
DOI: 10.1039/b617115j
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Analysis of wave functions for open-shell molecules
Ernest R. Davidson and Aurora E. Clark, Phys. Chem. Chem. Phys., 2007, 9, 1881
DOI: 10.1039/b616481c
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Distance measurements on spin-labelled biomacromolecules by pulsed electron paramagnetic resonance
Gunnar Jeschke and Yevhen Polyhach, Phys. Chem. Chem. Phys., 2007, 9, 1895
DOI: 10.1039/b614920k
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Intermediate temperature proton conductors for PEM fuel cells based on phosphonic acid as protogenic group: A progress report
H. Steininger, M. Schuster, K. D. Kreuer, A. Kaltbeitzel, B. Bingöl, W. H. Meyer, S. Schauff, G. Brunklaus, J. Maier and H. W. Spiess, Phys. Chem. Chem. Phys., 2007, 9, 1764
DOI: 10.1039/b618686f
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Carbon materials for supercapacitor application
Elzbieta Frackowiak, Phys. Chem. Chem. Phys., 2007, 9, 1774
DOI: 10.1039/b618139m
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Hydrogen storage in nanoporous carbon materials: myth and facts
Piotr Kowalczyk, Robert Hoyst, Mauricio Terrones and Humberto Terrones, Phys. Chem. Chem. Phys., 2007, 9, 1786
DOI: 10.1039/b618747a
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Structural and functional properties of metarhodopsin III: Recent spectroscopic studies on deactivation pathways of rhodopsin
Franz J. Bartl and Reiner Vogel, Phys. Chem. Chem. Phys., 2007, 9, 1648
DOI: 10.1039/b616365c
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Helices and Sheets in vacuo
Martin F. Jarrold, Phys. Chem. Chem. Phys., 2007, 9, 1659
DOI: 10.1039/b612615d
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Probing dynamics of complex molecular systems with ultrafast 2D IR vibrational echo spectroscopy
Ilya J. Finkelstein, Junrong Zheng, Haruto Ishikawa, Seongheun Kim, Kyungwon Kwak and Michael D. Fayer, Phys. Chem. Chem. Phys., 2007, 9, 1533
DOI: 10.1039/b618158a
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Self-assembly of 1-D organic semiconductor nanostructures
Thuc-Quyen Nguyen, Richard Martel, Mark Bushey, Phaedon Avouris, Autumn Carlsen, Colin Nuckolls and Louis Brus, Phys. Chem. Chem. Phys., 2007, 9, 1515
DOI: 10.1039/b609956d
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Nanometer scale carbon structures for charge-transfer systems and photovoltaic applications
Dirk M. Guldi, Phys. Chem. Chem. Phys., 2007, 9, 1400
DOI: 10.1039/b617684b
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Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites—the interplay of infrared spectroscopy and theoretical calculations
C. Otero Areán, D. Nachtigallová, P. Nachtigall, E. Garrone and M. Rodríguez Delgado, Phys. Chem. Chem. Phys., 2007, 9, 1421
DOI: 10.1039/b615535a
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Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage
Sudhakar V. Alapati, J. Karl Johnson and David S. Sholl, Phys. Chem. Chem. Phys., 2007, 9, 1438
DOI: 10.1039/b617927d
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Studying disorder in graphite-based systems by Raman spectroscopy
M. A. Pimenta, G. Dresselhaus, M. S. Dresselhaus, L. G. Cançado, A. Jorio and R. Saito, Phys. Chem. Chem. Phys., 2007, 9, 1276
DOI: 10.1039/b613962k
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Thrombin allostery
Enrico Di Cera, Michael J. Page, Alaji Bah, Leslie A. Bush-Pelc and Laura C. Garvey, Phys. Chem. Chem. Phys., 2007, 9, 1291
DOI: 10.1039/b616819a
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Ultrafast relaxation and coherent oscillations in aminobenzonitriles in the gas phase probed by intense-field ionization
Werner Fuß, Wolfram E. Schmid, Kumbil Kuttan Pushpa, Sergei A. Trushin and Tomoyuki Yatsuhashi, Phys. Chem. Chem. Phys., 2007, 9, 1151
DOI: 10.1039/b611877a
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Picosecond IR-UV pump–probe spectroscopic study on the vibrational energy flow in isolated molecules and clusters
Yuji Yamada, Yukiteru Katsumoto and Takayuki Ebata, Phys. Chem. Chem. Phys., 2007, 9, 1170
DOI: 10.1039/b614895f
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Taxonomy of periodic nets and the design of materials
Olaf Delgado-Friedrichs, Michael OKeeffe and Omar M. Yaghi, Phys. Chem. Chem. Phys., 2007, 9, 1035
DOI: 10.1039/b615006c
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Prospects of transition interface sampling simulations for the theoretical study of zeolite synthesis
Titus S. Van Erp, Tom P. Caremans, Christine E. A. Kirschhock and Johan A. Martens, Phys. Chem. Chem. Phys., 2007, 9, 1044
DOI: 10.1039/b614980d
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A computational chemistry insight in the role of structure directing agents in the synthesis of zeolites
German Sastre, Phys. Chem. Chem. Phys., 2007, 9, 1052
DOI: 10.1039/b615035g
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Hydration and stability of nucleic acid bases and base pairs
Martin Kabelá and Pavel Hobza, Phys. Chem. Chem. Phys., 2007, 9, 903
DOI: 10.1039/b614420a
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Ultrathin hybrid films of clay minerals
Robin H. A. Ras, Yasushi Umemura, Cliff T. Johnston, Akihiko Yamagishi and Robert A. Schoonheydt, Phys. Chem. Chem. Phys., 2007, 9, 918
DOI: 10.1039/b610698f
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Ultrafast dynamics of halogens in rare gas solids
M. Gühr, M. Bargheer, M. Fushitani, T. Kiljunen and N. Schwentner, Phys. Chem. Chem. Phys., 2007, 9, 779
DOI: 10.1039/b609058n
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Scanning electrochemical microscopy in the 21st century
Peng Sun, François O. Laforge and Michael V. Mirkin, Phys. Chem. Chem. Phys., 2007, 9, 802
DOI: 10.1039/b612259k
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Probing chiral interfaces by infrared spectroscopic methods
Marco Bieri, Cyrille Gautier and Thomas Bürgi, Phys. Chem. Chem. Phys., 2007, 9, 671
DOI: 10.1039/b609930k
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Interfacial bridge-mediated electron transfer: mechanistic analysis based on electrochemical kinetics and theoretical modelling
Marshall D. Newton and John F. Smalley, Phys. Chem. Chem. Phys., 2007, 9, 555
DOI: 10.1039/b611448b
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Water at biomolecular binding interfaces
Zheng Li and Themis Lazaridis, Phys. Chem. Chem. Phys., 2007, 9, 573
DOI: 10.1039/b612449f
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Fiddling the string of carbon nanotubes with amphiphiles
Pu Chun Ke, Phys. Chem. Chem. Phys., 2007, 9, 439
DOI: 10.1039/b611142d
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Understanding the kinetics of spin-forbidden chemical reactions
Jeremy N. Harvey, Phys. Chem. Chem. Phys., 2007, 9, 331
DOI: 10.1039/b614390c
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Functional nanostructures from surface chemistry patterning
Michael Woodson and Jie Liu, Phys. Chem. Chem. Phys., 2007, 9, 207
DOI: 10.1039/b610651j
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Modelling studies of water in crystalline nanoporous aluminosilicates
Daniel Bougeard and Konstantin S. Smirnov, Phys. Chem. Chem. Phys., 2007, 9, 226
DOI: 10.1039/b614463m
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Product pair correlation in bimolecular reactions
Kopin Liu, Phys. Chem. Chem. Phys., 2007, 9, 17
DOI: 10.1039/b614801h
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Determination of the chiral indices (n,m) of carbon nanotubes by electron diffraction
Lu-Chang Qin, Phys. Chem. Chem. Phys., 2007, 9, 31
DOI: 10.1039/b614121h
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Electrochemical determination of activation energies for methanol oxidation on polycrystalline platinum in acidic and alkaline electrolytes
Jamie L. Cohen, David J. Volpe and Héctor D. Abruña, Phys. Chem. Chem. Phys., 2007, 9, 49
DOI: 10.1039/b612040g
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