1) Recognition of Cello-Oligosaccharides by CBM17 from Clostridium cellulovorans: Molecular Dynamics Simulation (The Journal of Physical Chemistry B) Friday May 18th 2012 Ruyin Cao, Yongdong Jin, Dingguo Xu 2) Comparison of Acid Generation in EUV Lithography Films of Poly(4-hydroxystyrene) (PHS) and Noria Adamantyl Ester (Noria-AD50) (The Journal of Physical Chemistry B) Friday May 18th 2012 Weiqiang Wu, Kirill Nuzhdin, Mariya Vyushkova, Ireneusz Janik, David Bartels 0 comments, related, Up Votes 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 3) Application of a Fluorescent C-Linked Phenolic Purine Adduct for Selective N7-Metalation of DNA (The Journal of Physical Chemistry B) Friday May 18th 2012 Alireza Omumi, Christopher K. McLaughlin, David Ben-Israel, Richard A. Manderville 4) Quasi-Classical Trajectory Study of the HO + CO → H + CO2 Reaction on a New ab Initio Based Potential Energy Surface (The Journal of Physical Chemistry A) Friday May 18th 2012 Jun Li, Changjian Xie, Jianyi Ma, Yimin Wang, Richard Dawes, Daiqian Xie, Joel M. Bowman, Hua Guo 5) Delineation of the Unbinding Pathway of α-Conotoxin ImI from the α7 Nicotinic Acetylcholine Receptor (The Journal of Physical Chemistry B) Friday May 18th 2012 Rilei Yu, Quentin Kaas, David J. Craik 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 6) Highly Fluorescent Slipped-Cofacial Phthalocyanine Dimer as a Shallow Inclusion Complex with α-Cyclodextrin (The Journal of Physical Chemistry A) Friday May 18th 2012 Mitsuhiko Morisue, Shun Ueda, Masaki Kurasawa, Masanobu Naito, Yasuhisa Kuroda 7) Hydration of the Bisulfate Ion: Atmospheric Implications (The Journal of Physical Chemistry A) Friday May 18th 2012 Devon E. Husar, Berhane Temelso, Alexa L. Ashworth, George C. Shields 8) Impact of Gd3+ on DNP of [1-13C]Pyruvate Doped with Trityl OX063, BDPA, or 4-Oxo-TEMPO (The Journal of Physical Chemistry A) Friday May 18th 2012 Lloyd Lumata, Matthew E. Merritt, Craig R. Malloy, A. Dean Sherry, Zoltan Kovacs 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 9) Endohedral Beryllium Atoms in Germanium Clusters with Eight and Fewer Vertices: How Small Can a Cluster Be and Still Encapsulate a Central Atom? (The Journal of Physical Chemistry A) Friday May 18th 2012 M. M. Uţă, R. B. King 10) Photodissociation Dynamics of Gaseous CpCo(CO)2 and Ligand Exchange Reactions of CpCoH2 with C3H4, C3H6, and NH3 (The Journal of Physical Chemistry A) Friday May 18th 2012 Melania Oana, Yumiko Nakatsuka, Daniel R. Albert, H. Floyd Davis 11) Investigation of Spin–Flip Reactions of Zr + CH3CN by Relativistic Density Functional Theory (The Journal of Physical Chemistry A) Friday May 18th 2012 Qiang Li, Xian-Yang Chen, Yi-Xiang Qiu, Shu-Guang Wang 0 comments, related, 2 Up Votes 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 12) Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid - A combined crystallographic and spectroscopic study (Physical Chemistry Chemical Physics) Friday May 18th 2012 Rene More, Mirko Scholz, Gerhard Busse, Lennart Busse, Carsten Paulmann, Martin Tolkiehn, Simone A. Techert 13) Diffusion of Organic Dyes in a Niosome Immobilized on a Glass Surface using Fluorescence Correlation Spectroscopy (Physical Chemistry Chemical Physics) Friday May 18th 2012 Shirsendu Ghosh, Amit kumar Mandal, Atanu Kumar Das, Tridib Mondal, Kankan Bhattacharyya 14) The structure of 5-cyanoindole in the ground and lowest electronically excited singlet state, deduced from rotationally resolved electronic spectroscopy and ab initio theory (Physical Chemistry Chemical Physics) Friday May 18th 2012 Olivia Oeltermann, Christian Brand, Bernd Engels, Joerg Tatchen, Michael Schmitt 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 15) Diffusion in Confinement: Kinetic Simulations of Self- and Collective-Diffusion Behavior of Adsorbed Gases (Physical Chemistry Chemical Physics) Friday May 18th 2012 Mahmoud K F Abouelnasr, Berend Smit 16) In-situ Investigation of Dye Adsorption on TiO2 Films Using a Quartz Crystal Microbalance with Dissipation Technique (Physical Chemistry Chemical Physics) Friday May 18th 2012 Hauke Hams, Nicolas Tetreault, Viktoria Gusak, Bengt Kasemo, Michael Gratzel 17) Insights on the Isomerization of Photochromic Oxazines from the Excitation Dynamics of BODIPY-Oxazine Dyads (Physical Chemistry Chemical Physics) Friday May 18th 2012 Erhan Deniz, Mutlu Battal, Janet Cusido, Salvatore Sortino, Francisco M. Raymo 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 18) Unintentional doping in GaN (Physical Chemistry Chemical Physics) Friday May 18th 2012 Tongtong Zhu, Rachel Oliver 19) Gold clusters on Nb-doped SrTiO3: Effects of Metal-insulator Transition on Heterogeneous Au Nanocatalysis (Physical Chemistry Chemical Physics) Friday May 18th 2012 Miao Zhou, Y. P. Feng, Chun Zhang 20) Correlation of Polymer-like Solution Behaviors with Electrospun Fiber Formation of Hydroxypropyl-β-Cyclodextrin and the Adsorption Study on the Fiber (Physical Chemistry Chemical Physics) Friday May 18th 2012 Wang Zhang, Ming Chen, Binbin Zha, Guowang Diao 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 21) Molecular orientation of terephthalic acid assembly on epitaxial graphene: NEXAFS and XPS study (Physical Chemistry Chemical Physics) Friday May 18th 2012 Wenhua Zhang, Alexei Nefedov, Michael Naboka, Lian Cao, Christof Woll 22) INFERCNMR: A 13C NMR Interpretive Library Search System (Journal of Chemical Information and Modeling) Thursday May 17th 2012 Plamen N. Penchev, Klaus-Peter Schulz, Morton E. Munk 23) Structural Transitions of Transmembrane Helix 6 in the Formation of Metarhodopsin I (The Journal of Physical Chemistry B) Thursday May 17th 2012 Markus Eilers, Joseph A. Goncalves, Shivani Ahuja, Colleen Kirkup, Amiram Hirshfeld, Carlos Simmerling, Philip J. Reeves, Mordechai Sheves, Steven O. Smith 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 24) Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH3)2S + F2, and Its H2S + F2 Analogue: Role of Recoupled Pair Bonding (The Journal of Physical Chemistry A) Thursday May 17th 2012 Jeff Leiding, David E. Woon, Thom H. Dunning 25) Computational Studies of Nonstoichiometric Sodium Auride Clusters (The Journal of Physical Chemistry A) Thursday May 17th 2012 Ying-Chan Lin, Dage Sundholm 26) Surface-Catalyzed Chlorine and Nitrogen Activation: Mechanisms for the Heterogeneous Formation of ClNO, NO, NO2, HONO, and N2O from HNO3 and HCl on Aluminum Oxide Particle Surfaces (The Journal of Physical Chemistry A) Thursday May 17th 2012 Gayan Rubasinghege, Vicki H. Grassian 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 27) Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength? (The Journal of Physical Chemistry A) Thursday May 17th 2012 Yirong Mo 28) Extreme Ionization Leading to Coulomb Explosion of Small Palladium and Zirconium Oxide Clusters and Reactivity with Carbon Monoxide (The Journal of Physical Chemistry A) Thursday May 17th 2012 Matt W. Ross, A. W. Castleman 29) Mutation-Induced Loop Opening and Energetics for Binding of Tamiflu to Influenza N8 Neuraminidase (The Journal of Physical Chemistry B) Thursday May 17th 2012 Parimal Kar, Volker Knecht 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 30) Substrate Effect on Thermal Stability of Superconductor Thin Films in the Peritectic Melting (The Journal of Physical Chemistry B) Thursday May 17th 2012 Y. Y. Chen, T. F. Fang, S. B. Yan, X. Yao, B. W. Tao 31) Unexpected Absorbance Enhancement upon Clustering Dyes in a Polymer Matrix (The Journal of Physical Chemistry B) Thursday May 17th 2012 Adriana Gelover-Santiago, Michael A. Fowler, Jamie Yip, Jean Duhamel, Guillermina Burillo, Ernesto Rivera 32) Standard Tensorial Analysis of Local Ordering in Proteins from Residual Dipolar Couplings (The Journal of Physical Chemistry B) Thursday May 17th 2012 Eva Meirovitch, Donghan Lee, Korvin F. A. Walter, Christian Griesinger 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 33) OH-Initiated Heterogeneous Aging of Highly Oxidized Organic Aerosol (The Journal of Physical Chemistry A) Thursday May 17th 2012 Sean H. Kessler, Theodora Nah, Kelly E. Daumit, Jared D. Smith, Stephen R. Leone, Charles E. Kolb, Douglas R. Worsnop, Kevin R. Wilson, Jesse H. Kroll 34) Oxidative Interaction between OxyHb and ATP: A Spectroscopic Study (The Journal of Physical Chemistry B) Thursday May 17th 2012 Mousumi Banerjee, Abhijit Chakrabarti, Samita Basu 35) Ligand Effects toward the Modulation of Magnetic Anisotropy and Design of Magnetic Systems with Desired Anisotropy Characteristics (The Journal of Physical Chemistry A) Thursday May 17th 2012 Tamal Goswami, Anirban Misra 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 36) Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters (The Journal of Physical Chemistry A) Thursday May 17th 2012 Rafael Pacheco-Contreras, Maribel Dessens-Félix, Dora J. Borbón-González, L. Oliver Paz-Borbón, Roy L. Johnston, J. Christian Schön, Alvaro Posada-Amarillas 37) Triplet Excimers of Fluoroquinolones in Aqueous Media (The Journal of Physical Chemistry A) Thursday May 17th 2012 M. Consuelo Cuquerella, Inmaculada Andreu, Sonia Soldevila, Francisco Bosca 38) Chiroptical Spectroscopy of Surfactants (The Journal of Physical Chemistry A) Thursday May 17th 2012 Prasad L. Polavarapu, R. Vijay 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 39) Dynamics of the O(3P) + CH4 → OH + CH3 Reaction Is Similar To That of a Triatomic Reaction (The Journal of Physical Chemistry A) Thursday May 17th 2012 Rodrigo Martínez, Pedro A. Enríquez, María P. Puyuelo, Miguel González 40) Rational Design of High-Spin Biradicaloids in the Isobenzofulvene and Isobenzoheptafulvene Series (The Journal of Physical Chemistry A) Thursday May 17th 2012 Gary J. Snyder 41) Monosaccharide-Water Complexes: Vibrational Spectroscopy and Anharmonic Potentials (The Journal of Physical Chemistry A) Thursday May 17th 2012 Lin Jin, John P. Simons, R. Benny Gerber 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 42) Solid-State 13C NMR Investigations of Cyclophanes: [2.2]Paracyclophane and 1,8-Dioxa[8](2,7)pyrenophane (The Journal of Physical Chemistry A) Thursday May 17th 2012 Merrill D. Halling, Kiran Sagar Unikela, Graham J. Bodwell, David M. Grant, Ronald J. Pugmire 43) Reference electronic structure calculations in one dimension (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke, Steven R. White 44) Continuity Equation for the Simulation of the Current-Voltage Curve and the Time-Dependent Properties in Dye-Sensitized Solar Cells (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Juan A Anta, Jesus Idigoras, Elena Guillen, Julio Villanueva-Cab, Humberto J Mandujano-Ramirez, Gerko Oskam, Laia Pelleja, Emilio J. Palomares 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 45) Shape-dependent electrocatalysis: formic acid electrooxidation on cubic Pd nanoparticles (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Francisco Jose Vidal-Iglesias, Rosa M Aran-Ais, Jose Solla-Gullon, Emmanuel Garnier, Enrique Herrero, Antonio Aldaz, J.M. Feliu 46) Spectroscopic understanding of ultrahigh-rate performance for LiMn0.75Fe0.25PO4 nanorods-graphene hybrid in lithium ion battery (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Jigang Zhou, Jian Wang, Lucia Zuin, Tom Regier, Yongfeng Hu, Hailiang Wang, Yongye Liang, Jason Maley, Ramaswami Sammynauiken, Hongjie Dai 47) Direct Aqueous Photochemistry of Isoprene High-NOx Secondary Organic Aerosol (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Tran Nguyen, Alexander Laskin, Julia Laskin, Sergey A. Nizkorodov 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 48) Thermodynamic transferability of coarse-grained potentials for polymer-additive systems (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Emiliano Brini, Claudia R. Herbers, Gregor Deichmann, Nico van der Vegt 49) Double-Chain Planar C2h B4H2, C2h B8H2, and C2h B12H2: Conjugated Aromatic Borenes (Physical Chemistry Chemical Physics) Thursday May 17th 2012 Si-Dian Li 50) Time-Resolved Studies of Charge Recombination in the Pyrene/TCNQ Charge-Transfer Crystal: Evidence for Tunneling (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Robert J. Dillon, Christopher J. Bardeen 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 51) Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M4O10 and M4O10– (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Shenggang Li, Hua-Jin Zhai, Lai-Sheng Wang, David A. Dixon 52) Buildup and Decay of the Optical Absorption in the Ultrafast Photo-Generation and Reaction of Benzhydryl Cations in Solution (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Benjamin P. Fingerhut, Christian F. Sailer, Johannes Ammer, Eberhard Riedle, Regina de Vivie-Riedle 53) Protonation States of the Catalytic Dyad of β-Secretase (BACE1) in the Presence of Chemically Diverse Inhibitors: A Molecular Docking Study (Journal of Chemical Information and Modeling) Wednesday May 16th 2012 Arghya Barman, Rajeev Prabhakar 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 54) Noise-Immune Cavity-Enhanced Optical Heterodyne Detection of HO2 in the Near-Infrared Range (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Claire L. Bell, Jean-Pierre H. van Helden, Tom P. J. Blaikie, Gus Hancock, Nicola J. van Leeuwen, Robert Peverall, Grant A. D. Ritchie 55) Atmospheric Fate of Methacrolein. 1. Peroxy Radical Isomerization Following Addition of OH and O2 (The Journal of Physical Chemistry A) Wednesday May 16th 2012 John D. Crounse, Hasse C. Knap, Kristian B. Ørnsø, Solvejg Jørgensen, Fabien Paulot, Henrik G. Kjaergaard, Paul O. Wennberg 56) Atmospheric Fate of Methacrolein. 2. Formation of Lactone and Implications for Organic Aerosol Production (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Henrik G. Kjaergaard, Hasse C. Knap, Kristian B. Ørnsø, Solvejg Jørgensen, John D. Crounse, Fabien Paulot, Paul O. Wennberg 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 57) Transferable Force Field for Equilibrium and Transport Properties in Linear and Branched Monofunctional and Multifunctional Amines. II. Secondary and Tertiary Amines (The Journal of Physical Chemistry B) Wednesday May 16th 2012 Gustavo A. Orozco, Carlos Nieto-Draghi, Allan D. Mackie, Véronique Lachet 58) Effect of pH on the Photophysical and Redox Properties of a Ruthenium(II) Mixed Chelate Derived from Imidazole-4,5-dicarboxylic Acid and 2,2′-Bipyridine: An Experimental and Theoretical Investigation (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Shyamal Das, Debasish Saha, Srikanta Karmakar, Sujoy Baitalik 59) Competition and Interplay between σ-Hole and π-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O2NX) with Ammonia (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Mohammad Solimannejad, Vahid Ramezani, Cristina Trujillo, Ibon Alkorta, Goar Sánchez-Sanz, José Elguero 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 60) Kinetics of n-Butoxy and 2-Pentoxy Isomerization and Detection of Primary Products by Infrared Cavity Ringdown Spectroscopy (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Matthew K. Sprague, Eva R. Garland, Andrew K. Mollner, Claire Bloss, Brian D. Bean, Marissa L. Weichman, Laura A. Mertens, Mitchio Okumura, Stanley P. Sander 61) Detailed Product Analysis during Low- and Intermediate-Temperature Oxidation of Ethylcyclohexane (The Journal of Physical Chemistry A) Wednesday May 16th 2012 B. Husson, O. Herbinet, P. A. Glaude, S. S. Ahmed, F. Battin-Leclerc 62) Gas-Phase Kinetics Study of Reaction of OH Radical with CH3NHNH2 by Second-Order Multireference Perturbation Theory (The Journal of Physical Chemistry A) Wednesday May 16th 2012 Hongyan Sun, Peng Zhang, Chung K. Law 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 63) Single-Molecule Spectroscopic Study of Dynamic Nanoscale DNA Bending Behavior of HIV-1 Nucleocapsid Protein (The Journal of Physical Chemistry B) Wednesday May 16th 2012 Hui Wang, Karin Musier-Forsyth, Caroline Falk, Paul F. Barbara 64) On the Microscopic Origin of Bending of Graphene Nanoribbons Under the Influence of Perpendicular Electric Field (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Mausumi Chattopadhyaya, Md Mehboob Alam, Swapan Chakrabarti 65) Theoretical study of dynamic electron-spin-polarization via the doublet-quartet quantum-mixed state (II) - Population transfer and magnetic field dependence of the spin polarization - (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Yoshio Teki, Takafumi Matsumoto 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 66) Arsenic in prebiotic species: a theoretical approach (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Yves Ellinger, Mathias Toulouze, Julien Pilme, Francoise Pauzat 67) DFT studies of oxidation routes for Pd9 cluster supported on gamma-alumina (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Izabela Czekaj, Katarzyna A. Kacprzak, Ioannis Mantzaras 68) Solvent effects in ionic liquids: empirical linear energy-density relationships (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Andrea Paz Cerda Monje, Arie Aizman, Ricardo Tapia, Cinzia Chiappe, Renato Contreras 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 69) Spontaneous electric fields in films of cis-methyl formate (Physical Chemistry Chemical Physics) Wednesday May 16th 2012 Oksana Plekan, Andrew Cassidy, Richard Balog, Nykola Clair Jones, David Field 70) ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs (Journal of Chemical Information and Modeling) Tuesday May 15th 2012 Dongyue Cao, Junmei Wang, Rui Zhou, Youyong Li, Huidong Yu, Tingjun Hou 71) Investigation of the Local Structure of Mixtures of an Ionic Liquid with Polar Molecular Species through Molecular Dynamics: Cluster Formation and Angular Distributions (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Jesús Carrete, Trinidad Méndez-Morales, Óscar Cabeza, Ruth M. Lynden-Bell, Luis J. Gallego, Luis M. Varela 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 72) The Origin of the LCST on the Liquid–Liquid Equilibrium of Thiophene with Ionic Liquids (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Marta L. S. Batista, Luciana I. N. Tomé, Catarina M. S. S. Neves, Eugénio M. Rocha, José R. B. Gomes, João A. P. Coutinho 73) Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Md. Ehesan Ali, Biplab Sanyal, Peter M. Oppeneer 74) Near-Infrared Radiation Induced Conformational Change and Hydrogen Atom Tunneling of 2-Chloropropionic Acid in Low-Temperature Ar Matrix (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Gábor Bazsó, Sándor Góbi, György Tarczay 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 75) Can an α-Anomer of the Trinitro Form of d-Glucopyranose Be More Easily Hydrolyzed in Alkaline Environment than the β-Anomer? A Detailed Theoretical Analysis (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Manoj K. Shukla, Frances Hill 76) Nonequilibrium Vibrational Excitation of OH Radicals Generated During Multibubble Cavitation in Water (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Abdoul Aziz Ndiaye, Rachel Pflieger, Bertrand Siboulet, John Molina, Jean-François Dufrêche, Sergey I. Nikitenko 77) BDE261: A Comprehensive Set of High-Level Theoretical Bond Dissociation Enthalpies (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Bun Chan, Leo Radom 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 78) n-Butanol Partitioning and Phase Behavior in DPPC/DOPC Membranes (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Yogi Kurniawan, Keerthi P. Venkataramanan, Carmen Scholz, Geoffrey D. Bothun 79) Interaction of Counterions with Subtilisin in Acetonitrile: Insights from Molecular Dynamics Simulations (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Diana Lousa, Michele Cianci, John R. Helliwell, Peter J. Halling, António M. Baptista, Cláudio M. Soares 80) Replica Exchange Statistical Temperature Molecular Dynamics Algorithm (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Jaegil Kim, John E. Straub, Tom Keyes 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 81) Kinetic Studies of Amino Acid-Based Surfactant Binding to DNA (The Journal of Physical Chemistry B) Tuesday May 15th 2012 Deenan Santhiya, Rita S. Dias, Sounak Dutta, Prasanta Kumar Das, Maria G. Miguel, Björn Lindman, Souvik Maiti 82) Tuning Photophysics and Nonlinear Absorption of Bipyridyl Platinum(II) Bisstilbenylacetylide Complexes by Auxiliary Substituents (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Zhongjing Li, Ekaterina Badaeva, Dapeng Zhou, Josiah Bjorgaard, Ksenija D. Glusac, Svetlana Killina, Wenfang Sun 83) Exploration of the π-Electronic Structure of Singlet, Triplet, and Quintet States of Fulvenes and Fulvalenes Using the Electron Localization Function (The Journal of Physical Chemistry A) Tuesday May 15th 2012 Christian Dahlstrand, Martin Rosenberg, Kristine Kilså, Henrik Ottosson 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 84) Effect of hydrogen-bonding on the excited-state reactivity of fullerene derivatives and its impact on the control of the emission polarisation from photopolic single crystals (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Guillaume Raffy, Debdas Ray, Cheng-Che Chu, Andre Del Guerzo, Dario M. Bassani 85) Trends in methanol decomposition on transition metal alloy clusters from scaling and Bronsted-Evans-Polanyi relationships (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Faisal Mehmood, Rees B. Rankin, Jeffrey Greeley, Larry A. Curtiss 86) Vertical phase separation of conjugated polymer and fullerene bulk heterojunction films induced by high pressure carbon dioxide treatment at ambient temperature (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Ryo Kokubu, Yang Yang 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 87) The electrochemistry of CVD graphene: progress and prospects (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Dale A. C. Brownson, Craig E. Banks 88) Dynamic pore network model of surface heterogeneity in brine-filled porous media for carbon sequestration (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Jonathan S. Ellis, Aimy Bazylak 89) UV photodesorption of interstellar CO ice analogues: from subsurface excitation to surface desorption (Physical Chemistry Chemical Physics) Tuesday May 15th 2012 Mathieu Bertin, Edith C Fayolle, Claire Romanzin, Karin Oberg, Xavier Michaut, Audrey Moudens, Laurent Philippe, Pascal Jeseck, H V J Linnartz, Jean-Hugues FILLION 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 90) Order Parameters ⟨P2⟩, ⟨P4⟩, and ⟨P6⟩ of Aligned Nematic Liquid-Crystalline Polymer As Determined by Numerical Simulation of Electron Paramagnetic Resonance Spectra (The Journal of Physical Chemistry B) Monday May 14th 2012 T. S. Yankova, A. Yu. Bobrovsky, A. Kh. Vorobiev 91) Computer Simulation of Gas-Phase Neutralization of Electrospray-Generated Protein Macroions (The Journal of Physical Chemistry B) Monday May 14th 2012 Igor L. Kanev, Nikolay K. Balabaev, Anna V. Glyakina, Victor N. Morozov 92) Modeling of Mixing Acetone and Water: How Can Their Full Miscibility Be Reproduced in Computer Simulations? (The Journal of Physical Chemistry B) Monday May 14th 2012 Anita Pinke, Pál Jedlovszky 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 93) Direct Formation of the C5′-Radical in the Sugar–Phosphate Backbone of DNA by High-Energy Radiation (The Journal of Physical Chemistry B) Monday May 14th 2012 Amitava Adhikary, David Becker, Brian J. Palmer, Alicia N. Heizer, Michael D. Sevilla 94) A Computational Study of Anion-Modulated Cation−π Interactions (The Journal of Physical Chemistry B) Monday May 14th 2012 Jorge A. Carrazana-García, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago 95) Adsorption of Nonionic Surfactants with Ethylene Oxide Headgroup Chemistry at the Titania–Water Interface (The Journal of Physical Chemistry B) Monday May 14th 2012 Shannon M. Notley 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 96) Excited State Structure and Dynamics of the Neutral and Anionic Flavin Radical Revealed by Ultrafast Transient Mid-IR to Visible Spectroscopy (The Journal of Physical Chemistry B) Monday May 14th 2012 Andras Lukacs, Rui-Kun Zhao, Allison Haigney, Richard Brust, Gregory M. Greetham, Michael Towrie, Peter J. Tonge, Stephen R. Meech 97) Ionic Parachor and Its Application II. Ionic Liquid Homologues of 1-Alkyl-3-methylimidazolium Propionate {[Cnmim][Pro] (n = 2–6)} (The Journal of Physical Chemistry B) Monday May 14th 2012 Jing Tong, Xue Ma, Yu-Xia Kong, Yan Chen, Wei Guan, Jia-Zhen Yang 98) Concentrating and Recycling Energy in Lanthanide Codopants for Efficient and Spectrally Pure Emission: The Case of NaYF4:Er3+/Tm3+ Upconverting Nanocrystals (The Journal of Physical Chemistry B) Monday May 14th 2012 Emory M. Chan, Daniel J. Gargas, P. James Schuck, Delia J. Milliron 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote View: prev | next

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