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There are 4761 results for: content related to: Molecular Catalytic Assemblies for Electrodriven Water Splitting

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    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 5, September/October 2011, Pages: 826–843, Alessandro Barducci, Massimiliano Bonomi and Michele Parrinello

    Article first published online : 18 FEB 2011, DOI: 10.1002/wcms.31

  2. New advances in metadynamics

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 5, September/October 2012, Pages: 771–779, Ludovico Sutto, Simone Marsili and Francesco Luigi Gervasio

    Article first published online : 29 MAR 2012, DOI: 10.1002/wcms.1103

  3. Methanol synthesis on ZnO from molecular dynamics

    physica status solidi (b)

    Volume 250, Issue 6, June 2013, Pages: 1174–1190, Johannes Frenzel, Janos Kiss, Nisanth N. Nair, Bernd Meyer and Dominik Marx

    Article first published online : 6 MAR 2013, DOI: 10.1002/pssb.201248446

  4. Simulation of Structural Phase Transitions in Crystals: The Metadynamics Approach

    Modern Methods of Crystal Structure Prediction

    Artem R. Oganov, Pages: 107–130, 2010

    Published Online : 25 NOV 2010, DOI: 10.1002/9783527632831.ch5

  5. Calculation of free energy landscapes: A histogram reweighted metadynamics approach

    Journal of Computational Chemistry

    Volume 32, Issue 10, 30 July 2011, Pages: 2084–2096, Jens Smiatek and Andreas Heuer

    Article first published online : 15 APR 2011, DOI: 10.1002/jcc.21790

  6. Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts


    Volume 13, Issue 1, January 16, 2012, Pages: 140–146, José Luis Vallés-Pardo, Marieke C. Guijt, Dr. Marcella Iannuzzi, Dr. Khurram S. Joya, Prof. Dr. Huub J. M. de Groot and Dr. Francesco Buda

    Article first published online : 28 DEC 2011, DOI: 10.1002/cphc.201100546

  7. Bias-exchange metadynamics applied to the study of chemical reactivity

    International Journal of Quantum Chemistry

    Volume 110, Issue 12, October 2010, Pages: 2299–2307, Rosa E. Bulo, Hans Van Schoot, Daniel Rohr and Carine Michel

    Article first published online : 10 MAR 2010, DOI: 10.1002/qua.22554

  8. The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis


    Volume 2, Issue 7, July 12, 2010, Pages: 724–761, Holger Dau, Christian Limberg, Tobias Reier, Marcel Risch, Stefan Roggan and Peter Strasser

    Article first published online : 2 JUL 2010, DOI: 10.1002/cctc.201000126

  9. Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg2+ through the SOMA string method

    Journal of Computational Chemistry

    Davide Branduardi, Fabrizio Marinelli and José D. Faraldo-Gómez

    Article first published online : 7 JUL 2015, DOI: 10.1002/jcc.23991

  10. Novel Carbons: Habits and Oddities

    Zeitschrift für anorganische und allgemeine Chemie

    Volume 640, Issue 5, April 2014, Pages: 681–688, Salah Eddine Boulfelfel, Daniele Selli and Stefano Leoni

    Article first published online : 31 JAN 2014, DOI: 10.1002/zaac.201300652

  11. A chirality-based metrics for free-energy calculations in biomolecular systems

    Journal of Computational Chemistry

    Volume 32, Issue 12, September 2011, Pages: 2627–2637, Adriana Pietropaolo, Davide Branduardi, Massimiliano Bonomi and Michele Parrinello

    Article first published online : 8 JUN 2011, DOI: 10.1002/jcc.21842

  12. Pressure-induced phase transitions in silicon studied by neural network-based metadynamics simulations

    physica status solidi (b)

    Volume 245, Issue 12, December 2008, Pages: 2618–2629, Jörg Behler, Roman Martoňák, Davide Donadio and Michele Parrinello

    Article first published online : 4 SEP 2008, DOI: 10.1002/pssb.200844219

  13. Water-Splitting Catalysis and Solar Fuel Devices: Artificial Leaves on the Move

    Angewandte Chemie International Edition

    Volume 52, Issue 40, September 27, 2013, Pages: 10426–10437, Dr. Khurram Saleem Joya, Dr. Yasir F. Joya, Prof. Kasim Ocakoglu and Prof. Roel van de Krol

    Article first published online : 19 AUG 2013, DOI: 10.1002/anie.201300136

  14. Homogeneous versus Heterogeneous Catalysts in Water Oxidation

    European Journal of Inorganic Chemistry

    Volume 2014, Issue 4, February 2014, Pages: 645–659, Shunichi Fukuzumi and Dachao Hong

    Article first published online : 23 AUG 2013, DOI: 10.1002/ejic.201300684

  15. Exploring the protein G helix free-energy surface by solute tempering metadynamics

    Proteins: Structure, Function, and Bioinformatics

    Volume 71, Issue 4, June 2008, Pages: 1647–1654, Carlo Camilloni, Davide Provasi, Guido Tiana and Ricardo A. Broglia

    Article first published online : 12 DEC 2007, DOI: 10.1002/prot.21852

  16. Rh1/γ-Al2O3 Single-Atom Catalysis of O2 Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State, and Cluster Size


    Volume 5, Issue 7, July 2013, Pages: 1811–1821, Tushar K. Ghosh and Dr. Nisanth N. Nair

    Article first published online : 12 MAR 2013, DOI: 10.1002/cctc.201200799

  17. Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

    Chemistry - A European Journal

    Volume 14, Issue 16, May 29, 2008, Pages: 4886–4898, Haydee Valdes, Vojtech Spiwok, Jan Rezac, David Reha, Ali G. Abo-Riziq, Mattanjah S. de Vries and Pavel Hobza

    Article first published online : 17 APR 2008, DOI: 10.1002/chem.200800085

  18. Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations


    Volume 6, Issue 7, July 2014, Pages: 1906–1918, Dr. Jeroen Van der Mynsbrugge, Dr. Samuel L. C. Moors, Kristof De Wispelaere and Prof. Dr. Veronique Van Speybroeck

    Article first published online : 11 JUN 2014, DOI: 10.1002/cctc.201402146

  19. Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics

    Journal of Computational Chemistry

    Volume 30, Issue 11, August 2009, Pages: 1615–1621, M. Bonomi, A. Barducci and M. Parrinello

    Article first published online : 6 MAY 2009, DOI: 10.1002/jcc.21305

  20. Molecular Mechanism of a Hotdog-Fold Acyl-CoA Thioesterase

    Chemistry - A European Journal

    Volume 20, Issue 29, July 14, 2014, Pages: 9045–9051, Dr. David C. Cantu, Dr. Albert Ardèvol , Prof. Carme Rovira  and Prof. Peter J. Reilly

    Article first published online : 4 JUN 2014, DOI: 10.1002/chem.201304228