Journal of Physical Chemistry & Biophysics
Open Access

4^th International Conference on Physical and Theoretical Chemistry

September 18-19, 2017 Dublin, Ireland

Scientific Tracks Abstracts

• Sum-frequency generation from chiral bisoxazoline metal complexes: Experiments and DFT calculations

  Alex Boeglin, Gregory Taupier, Aline Maisse-Francois, Thierry Achard, Stephane Bellemin-Laponnaz and Kokou Dodzi Dorkenoo

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• The role of anharmonicity in the confinement effect in zeolites: Structure, spectroscopy and adsorption free energy of ethanol in H-ZSM-5

  Roger Rousseau, Mal-Soon Lee, Konstantinos Alexopoulos, Marie-Françoise Reyniers, Guy B Marin, Vassiliki-Alexandra Glezakou and Johannes A Lercher

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• Electron coupling and electron transfer between two bridged dimolybdenum units

  Chun Y Liu, Miao Meng and Tao Cheng

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• Experimental and theoretical studies of coordination fullerene polymers conductivity

  Krzysztof Winkler, Emilia Grodzka, Monika Wysocka-Zolopa and Jakub Goclon

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• Soft based hypersonic phononics

  George Fytas, Yu Cang and Bartlomiej Graczykowski

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• Theoretical study of the chemical reactions by the combination of quantum mechanical and molecular dynamics methods

  Toshiaki Matsubara

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• Recent advances in quantum Monte Carlo: Applications to lithium ion – Stockmayer clusters, hydrogen isotopic separation, and the investigation of excited state manifolds

  Emanuele Curotto and Massimo Mella

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• What is hidden behind a phase diagram?

  Fabienne Berthier, Jerome Creuze and Bernard Legrand

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• Molecular design strategies for task-specific solvent technologies

  Vassiliki-Alexandra Glezakou

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• Magnetism and spin transport in transition metal organometallic clusters

  Ivan Stich

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• Threshold photoelectron and electron-ion coincidence spectroscopies: Past, present and future

  Richard Tuckett and Tom Baer

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• Homogeneous nucleation of solid, liquid and glass phases close to revolution

  Robert F Tournier

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• Recent advances in theoretical spectroscopy from ab initio molecular dynamics

  Sandra Luber

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• Ab initio theory for computing sum frequency generation spectra at aqueous interfaces

  Tatsuhiko Ohto

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• Furious and tranquil radicals: A computational study of sulfur-centered radical chemistry

  Isa Degirmenci and Michelle L Coote

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• Design of novel imidazole-based corrosion inhibitors - molecular dynamics simulations and electrochemical studies

  Richard M W Wong, Choon Wee Kee, Ismail Abdulazeea, Abdulaziz A Al-Saadi and Mazen Khaled

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• Fragility of metallic liquids manifest in the high temperature structure and cohesive energy

  Anup K Gangopadhyay

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• Low energy electrons induced damage to selected DNA fragments

  Manabendra Sarma and Renjith Bhaskaran

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• Simulation of DBS, DBS-COOH and DBS-CONHNH2 as hydrogelators

  Dafna Knani and David Alperstein

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• An appropriate quantum mechanical approach to understand the anomalous behaviors of liquid alkali metals and group-IV alloys

  Alok Satpathy

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• Atoms and dimers in rare gas crystals: Modeling of the stable trapping sites

  Alexei Buchachenko

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• Matrix isolation infrared spectroscopy and structures of weak (O-H•••π) and strongly bound (O-H•••O) binary hydrogen bonded complexes

  Pujarini Banerjee and Tapas Chakraborty

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• Determination of the isotopic composition of aqueous solutions radio-spectroscopic method

  Rostislav Gerasimov, Artemiy G Maslov, German N Fadeev and Yuri V Gerasimov

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• Temperature dependent spectral features of room temperature ionic liquids: Aromatic vs. non aromatic

  Hideaki Shirota and Shohei Kakinuma

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• Complex magnetic phases and photo-enhanced ferromagnetism in nano-sized core-shell Prussian blue analogue cubes

  Wen-Hsien Li, Chi-Hung Lee and Daniel R Talham

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• Photo-induced electron transfer through silicon-bridge: The source for blue-green emission

  Malgorzata Bayda, Gonzalo Angulo, Gordon L Hug3, Monika Ludwiczak, Jerzy Karolczak, Jacek Koput, Jacek Dobkowski and Bronislaw Marciniak

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• Why is gas phase photolysis of 2-nitrophenol a significant source of OH in the polluted atmosphere?

  Lei Zhu

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• Intra- and intermolecular strategies to improve photoluminescence quantum yields of n-π* fluorophores capable of harvesting triplet excitons

  Youngmin You

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• Topotactic synthesis of mixed-anion oxide epitaxial thin films

  Akira Chikamatsu and Tetsuya Hasegawa

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• On the structure and tribological effect of interfacial water between a graphite surface and metallic or semiconducting counter bodies

  Arnaud Caron

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• Anion and cation diffusion in complex oxides

  Manfred Martin

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• New aspects of an old class of compounds: Tetrelphosphides and their thermoelectric performance

  Ulrich Wedig and Jürgen Nuss

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• Gold nanoparticles characterization by scattering correlation spectroscopy

  Nadia Djaker, Jolanda Spadavecchia, Hanane Moustaoui and Marc Lamy de la Chapelle

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• The golden doxorubicin: A tunable design of gold (III)-doxorubicin complex – PEGylated nanocarrier for oncological

  Jolanda Spadavecchia, Hanane Moustaoui, Nadia Djaker and Marc Lamy de la Chapelle

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• CHARMM force field and molecular dynamics simulations of polyethylenimine chains

  Titus Adrian Beu and Alexandra Farcas

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• Neutron scattering study of super cooled water confined in mesoporous silicas, MCM-41 and SBA-16: Role of component pores and their size

  Shigeharu Kittaka, K Yoshida, T Yamaguchi, M Mizuno3, M C Bellissent Funel and P Fouquet

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• 57-Fe Mössbauer spectroscopy on Fe-Mg-O nanocomposite particles grown by a novel chemical vapor synthesis method

  Werner Lottermoser, Matthias Niedermaier, Amir R Gheisi, Gerold Tippelt, Johannes Bernardi and Oliver Diwald

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• In situ hard X-ray photoelectron study of O2 and H2O adsorption on Pt nanoparticles

  Masaharu Oshima, Yitao Cui, Yoshihisa Harada, Tatsuya Hatanaka, Naoki Nakamura and Masaki Ando

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• Pyridinium salts as photo-induced electron traps

  R Marshall Wilson

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• Unpicking vibrational and vibrational torsional couplings in substituted benzenes

  Timothy G Wright, William D Tuttle, Adrian M Gardner and Laura E Whalley

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• Reactive surface sites at metal oxide nanoparticles: From fundamental studies to potential medical application

  Slavica Stankic

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• An embedding technique based on a strategic use of atomic pseudo potentials

  Yannick Carissan, Alexander Punter and Paola Nava

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• Theoretical study of magnetic properties in redox-active ruthenium complexes

  Corentin Boilleau and Karine Costuas

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• Water interaction and dissociation on the (0001) hematite surface: A DFT+U approach

  Fabio R Negreiros and Gustavo M Dalpian

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• Polymer-brush lubrication

  Torsten Kreer

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• Excited-state symmetry breaking of linear quadrupolar chromophores: A transient absorption study

  Nadia Dozova

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• Phase equilibrium of the melt-vapor in the tellurium-sulfur system

  Valery N Volodin, Sergey A Treykhov, Nurila M Burabaeva and Alina V Nitsenko

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• Interactions between sodium fire aerosols and fission products - a theoretical chemistry and experimental approach

  Ankita Jadon

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• Strongly red-shifted photoluminescence band induced by molecular twisting in cyanine (Cy3) dye films

  Surendra Anantharaman, Sergii Yakunin, Chuyao Peng, Marcus Vinícius Gonçalves Vismara, Carlos F O Graeff, Frank A Nüesch, Sandra Jenatsch, Roland Hany, Maksym V Kovalenko and Jakob Heier

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• Mechanistic insight towards the activation of aerobic oxidative coupling reactions of alcohols on nanoporous gold

  Wilke Dononelli, Lyudmila Moskaleva and Thorsten Klüner

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• Correlations between structural and optical properties of peroxy bridges from first principles

  Blaz Winkler, Layla Martin-Samos, Nicolas Richard, Luigi Giacomazzi, Antonino Alessi, Matjaz Valant, Youceff Ouerdane, Aziz Boukenter and Sylvain Girard

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• Tolerance factors for organic-inorganic perovskites: Applicability only for high temperature phases

  Markus Becker, Thorsten Kluener and Michael Wark

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• Multi-photo-fragmentation of molecules: REMPI and VMI of HBr

  Arnar Haflioason

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• Characterization of protein absorption on gold nanoparticles by scattering correlation spectroscopy

  Hanane Moustaoui, Jolanda Spadavecchia, Marc Lamy de la Chapelle and Nadia Djaker

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