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There are 74341 results for: content related to: O 2 Binding to Heme is Strongly Facilitated by Near-Degeneracy of Electronic States

  1. Hyperfine Coupling Constants on Inner-Sphere Water Molecules of GdIII-Based MRI Contrast Agents


    Volume 13, Issue 16, November 12, 2012, Pages: 3640–3650, Dr. David Esteban-Gómez, Prof. Andrés de Blas, Prof. Teresa Rodríguez-Blas, Prof. Lothar Helm and Dr. Carlos Platas-Iglesias

    Article first published online : 27 AUG 2012, DOI: 10.1002/cphc.201200417

  2. Bonding of Gold with Unsaturated Species


    Volume 13, Issue 8, June 4, 2012, Pages: 2090–2096, Dr. Paola Nava, Dr. Denis Hagebaum-Reignier and Prof. Stéphane Humbel

    Article first published online : 13 APR 2012, DOI: 10.1002/cphc.201101065

  3. Coupled-Cluster Interaction Energies for 200-Atom Host–Guest Systems


    Volume 15, Issue 15, October 20, 2014, Pages: 3270–3281, Milica Andrejić, Prof. Ulf Ryde, Prof. Ricardo A. Mata and Dr. Pär Söderhjelm

    Article first published online : 26 SEP 2014, DOI: 10.1002/cphc.201402379

  4. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic–Inorganic Stacking?


    Dušan P. Malenov, Dragan B. Ninković and Prof. Dr. Snežana D. Zarić

    Article first published online : 28 JAN 2015, DOI: 10.1002/cphc.201402589

  5. Water O[BOND]H Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study


    Volume 15, Issue 14, October 6, 2014, Pages: 3078–3088, Peng Li, Wenxia Niu, Prof. Tao Gao and Prof. Hongyan Wang

    Article first published online : 17 JUL 2014, DOI: 10.1002/cphc.201402327

  6. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions


    Volume 12, Issue 17, December 9, 2011, Pages: 3421–3433, Dr. Lars Goerigk, Holger Kruse and Prof. Dr. Stefan Grimme

    Article first published online : 23 NOV 2011, DOI: 10.1002/cphc.201100826

  7. The Electronic Structures of Small Nin (n=2–4) Clusters and Their Interactions with Ethylene and Triplet Oxygen: A Theoretical Study


    Volume 15, Issue 18, December 15, 2014, Pages: 4055–4066, Prof. Ali H. Pakiari and Farideh Pahlavan

    Article first published online : 26 SEP 2014, DOI: 10.1002/cphc.201402467

  8. Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine


    Volume 14, Issue 13, September 16, 2013, Pages: 2920–2931, Sebastian Mai, Dr. Philipp Marquetand, Martin Richter, Dr. Jesús González-Vázquez and Prof. Dr. Leticia González

    Article first published online : 25 JUL 2013, DOI: 10.1002/cphc.201300370

  9. Density Functional Theory and Hydrogen Bonds: Are We There Yet?


    Prof. Dr. A. Daniel Boese

    Article first published online : 16 FEB 2015, DOI: 10.1002/cphc.201402786

  10. Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites


    Volume 12, Issue 17, December 9, 2011, Pages: 3307–3319, Konstantinos D. Vogiatzis, Prof. Wim Klopper, Dr. Andreas Mavrandonakis and Dr. Karin Fink

    Article first published online : 7 NOV 2011, DOI: 10.1002/cphc.201100559

  11. A Time-Dependent DFT Study of the Absorption and Fluorescence Properties of Graphene Quantum Dots


    Volume 15, Issue 5, April 4, 2014, Pages: 950–957, Meilian Zhao, Feng Yang, Prof. Ying Xue, Prof. Dan Xiao and Prof. Yong Guo

    Article first published online : 3 MAR 2014, DOI: 10.1002/cphc.201301137

  12. Relativistic Hamiltonians for Chemistry: A Primer


    Volume 12, Issue 17, December 9, 2011, Pages: 3077–3094, Prof. Trond Saue

    Article first published online : 11 NOV 2011, DOI: 10.1002/cphc.201100682

  13. Kinetics of Homolytic Substitutions by Hydrogen Atoms at Thiols and Sulfides


    Volume 14, Issue 8, June 3, 2013, Pages: 1703–1722, Dr. Aäron G. Vandeputte, Prof. Dr. Marie-Françoise Reyniers and Prof. Dr. Guy B. Marin

    Article first published online : 15 APR 2013, DOI: 10.1002/cphc.201201049

  14. Kinetic Modeling of Hydrogen Abstractions Involving Sulfur Radicals


    Volume 14, Issue 16, November 11, 2013, Pages: 3751–3771, Dr. Aäron G. Vandeputte, Prof. Dr. Marie-Françoise Reyniers and Prof. Dr. Guy B. Marin

    Article first published online : 31 OCT 2013, DOI: 10.1002/cphc.201300661

  15. The Electrochemistry of Nanostructured Titanium Dioxide Electrodes


    Volume 13, Issue 12, August 27, 2012, Pages: 2824–2875, Dr. Thomas Berger, Dr. Damián Monllor-Satoca, Milena Jankulovska, Dr. Teresa Lana-Villarreal and Dr. Roberto Gómez

    Article first published online : 29 JUN 2012, DOI: 10.1002/cphc.201200073

  16. Kinetic Modeling of α-Hydrogen Abstractions from Unsaturated and Saturated Oxygenate Compounds by Carbon-Centered Radicals


    Volume 15, Issue 9, June 23, 2014, Pages: 1849–1866, Paschalis D. Paraskevas, Dr. Maarten K. Sabbe, Prof. Marie-Françoise Reyniers, Prof. Dr. Nikos Papayannakos and Prof. Dr. Guy B. Marin

    Article first published online : 14 MAY 2014, DOI: 10.1002/cphc.201400039

  17. Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory


    Volume 14, Issue 7, May 10, 2013, Pages: 1314–1340, Basile F. E. Curchod, Prof. Dr. Ursula Rothlisberger and Dr. Ivano Tavernelli

    Article first published online : 29 APR 2013, DOI: 10.1002/cphc.201200941

  18. Theoretical Study on Experimentally Detected Sc2S@C84


    Volume 15, Issue 13, September 15, 2014, Pages: 2780–2784, Chong Zhao, Dan Lei, Prof. Li-Hua Gan, Dr. Zhu-Xia Zhang and Prof. Chun-Ru Wang

    Article first published online : 10 JUL 2014, DOI: 10.1002/cphc.201402225

  19. MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration


    Volume 14, Issue 4, March 18, 2013, Pages: 698–707, Robert Sedlak, Prof. Kevin E. Riley, Dr. Jan Řezáč, Dr. Michal Pitoňák and Prof. Pavel Hobza

    Article first published online : 11 JAN 2013, DOI: 10.1002/cphc.201200850

  20. Reduction Potentials and Acidity Constants of Mn Superoxide Dismutase Calculated by QM/MM Free-Energy Methods


    Volume 12, Issue 17, December 9, 2011, Pages: 3337–3347, Dr. Jimmy Heimdal, Dr. Markus Kaukonen, Dr. Martin Srnec, Dr. Lubomír Rulíšek and Prof. Ulf Ryde

    Article first published online : 29 SEP 2011, DOI: 10.1002/cphc.201100339