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المؤلفون: George C. Schatz, Karol Kowalski, Prakash Verma, Roberto D. Lins, H. J. J. van Dam, D. M. A. Smith, Roberto Peverati, Aleksandr V. Marenich, Nicholas P. Bauman, M. Krishnan, Wan Yong Ma, Chan-Shan Yang, Y. Chen, Rika Kobayashi, T. Pirojsirikul, Lasse Jensen, Daniel R. Nascimento, Michael Klemm, So Hirata, Yan Zhao, M. J. O. Deegan, Kenneth Lopata, Daniel Mejía-Rodríguez, Benny G. Johnson, Jiri Pittner, Kiril Tsemekhman, Edoardo Aprà, W. A. de Jong, Kimihiko Hirao, Jorge Garza, Theresa L. Windus, Oreste Villa, Soumen Ghosh, Jeffery S. Boschen, Eric D. Hermes, K. Bhaskaran-Nair, J. Martin del Campo, Krzysztof Wolinski, Daniel W. Silverstein, Kenneth G. Dyall, J. Anchell, Qin Wu, Gennady N. Chuev, L. Pollack, J. Nieplocha, Stuart Bogatko, Christopher J. Cramer, Duo Song, P. Sadayappan, Jeffrey C. Becca, Abhinav Vishnu, Yuri Alexeev, Eric J. Bylaska, Thom H. Dunning, Piotr Borowski, Vinod Tipparaju, Jeffrey A. Nichols, T. P. Straatsma, Alberto Otero-de-la-Roza, T. Van Voorhis, Jeff Daily, Donald G. Truhlar, Emilie Cauet, Jochen Autschbach, Marcel Swart, V. Konkov, G. S. Thomas, Rik J. Littlefield, Justin E. Moore, Zhiyong Zhang, Kurt R. Glaesemann, Q. Yu, Nitin A. Gawande, Bruce J. Palmer, Zijing Lin, Raymond Atta-Fynn, Fredy W. Aquino, Laura Gagliardi, Marat Valiev, Adam Bruner, Ricky A. Kendall, Jonathan M. Mullin, Andreas W. Götz, Dunyou Wang, Ryan M. Richard, V. Anisimov, Mathias Jacquelin, P. J. Nichols, Martin Zacharias, Takahito Nakajima, Jiří Brabec, David E. Bernholdt, George I. Fann, Ajay Panyala, Michel Dupuis, Andrew J. Logsdail, Thereza A. Soares, A. T. Wong, Mark J. Williamson, Hannes Jónsson, Alexandr Fonari, Robert W. Harrison, H. L. Taylor, Herbert A. Früchtl, William A. Shelton, Sriram Krishnamoorthy, Bo Peng, Sean A. Fischer, Niranjan Govind, Álvaro Vázquez-Mayagoitia, Konstantinos D. Vogiatzis, Volkhard Helms, Jeff R. Hammond, John H. Weare
المساهمون: University of St Andrews. School of Chemistry, University of St Andrews. EaSTCHEM
المصدر: The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Scopus
RUO. Repositorio Institucional de la Universidad de Oviedo
Universidad de las Islas Balearesمصطلحات موضوعية: Chemical Physics (physics.chem-ph), 010304 chemical physics, Chemistry -- Data processing, Suite, Parallel algorithm, NDAS, General Physics and Astronomy, Design elements and principles, FOS: Physical sciences, Computational Physics (physics.comp-ph), 010402 general chemistry, QD Chemistry, 01 natural sciences, Química -- Informàtica, 0104 chemical sciences, Outreach, Química -- Simulació per ordinador, Physics - Chemical Physics, 0103 physical sciences, Systems engineering, QD, Physical and Theoretical Chemistry, Physics - Computational Physics, Chemistry -- Computer simulation, Electronic properties
وصف الملف: application/pdf
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المؤلفون: Robert J. Charlton, Peter D. Haynes, Nicholas D. M. Hine, Stuart Bogatko, Andrew P. Horsfield, Richard M. Fogarty, Martin Heeney, Tim J. Zuehlsdorff
المساهمون: Engineering & Physical Science Research Council (EPSRC), The Leverhulme Trust, Engineering and Physical Sciences Research Council, Engineering & Physical Science Research Council (E
مصطلحات موضوعية: ELECTRONIC EXCITATIONS, Ab initio, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, 01 natural sciences, Molecular physics, 09 Engineering, Pentacene, DENSITY-FUNCTIONAL THEORY, ACENES, chemistry.chemical_compound, MOLECULES, Ab initio quantum chemistry methods, SYSTEMS, 0103 physical sciences, Physical and Theoretical Chemistry, Physics::Chemical Physics, Acene, QC, Science & Technology, 02 Physical Sciences, Chemical Physics, 010304 chemical physics, Chemistry, Physical, SINGLET FISSION, Physics, 0104 chemical sciences, Chemistry, chemistry, STATES, Excited state, Singlet fission, Physical Sciences, Density functional theory, Ground state, CHARGE, 03 Chemical Sciences, QUANTUM, APPROXIMATION
وصف الملف: application/pdf
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المؤلفون: Ying Chen, Andrew R. Felmy, Eric Balaska, Jonathan Weare, John H. Weare, Gregory K. Schenter, John L. Fulton, Mahalingam Balasubramanian, Emilie Cauet, Sebastien N. Kerisit, Stuart Bogatko
مصطلحات موضوعية: Surface (mathematics), Chemical physics, Chemistry, Extreme environment, Physical chemistry, Reactivity (chemistry)
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f7be1eb804fabfaa21be0444c77cc06a
https://doi.org/10.2172/1338949 -
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المؤلفون: Stuart Bogatko, Paul Geerlings
المصدر: Phys. Chem. Chem. Phys.. 16:21383-21390
مصطلحات موضوعية: Aqueous solution, Inorganic chemistry, Analytical chemistry, General Physics and Astronomy, Mantle (geology), chemistry.chemical_compound, Hydrolysis, Monomer, chemistry, Aqueous solubility, Hydroxide, Physical and Theoretical Chemistry, Equilibrium constant, Cluster based
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::caf7dea01e7f2f586148a1642344e278
https://doi.org/10.1039/c4cp03030c -
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المؤلفون: Philippe Claeys, Stuart Bogatko, Frank De Proft, Paul Geerlings
المصدر: Chemical Geology. 357:1-7
مصطلحات موضوعية: Aqueous solution, Isotope fractionation, Isotope, Geochemistry and Petrology, Chemistry, Stable isotope ratio, Inorganic chemistry, Geology, Oxygen isotope ratio cycle, Mass-independent fractionation, Equilibrium constant, Equilibrium fractionation
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المؤلفون: Jacques Liévin, Emilie Cauet, Stuart Bogatko, Paul Geerlings, Frank De Proft
المصدر: The Journal of Physical Chemistry B. 117:9669-9676
مصطلحات موضوعية: Models, Molecular, Electron density, DNA damage, Electrons, DNA, Electron, Kinetic energy, Surfaces, Coatings and Films, Nucleobase, chemistry.chemical_compound, Electron transfer, chemistry, Chemical physics, Phosphodiester bond, Materials Chemistry, Quantum Theory, Physical and Theoretical Chemistry, Atomic physics, DNA Damage
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المؤلفون: Emilie Cauet, Eric J. Bylaska, Stuart Bogatko, John H. Weare
المصدر: Inorganic Chemistry. 51:10856-10869
مصطلحات موضوعية: Inorganic Chemistry, Car–Parrinello molecular dynamics, Aqueous solution, Solvation shell, Chemistry, Computational chemistry, Ab initio, Analytical chemistry, Molecule, Physical and Theoretical Chemistry, Potential of mean force, Ion-association, Ion
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المؤلفون: Enrico Salvadori, Ke-Jie Tan, Juna Sathian, Peter D. Haynes, Mark Oxborrow, Ji-Seon Kim, Jonathan Breeze, Jessica Wade, Stuart Bogatko, Andrew P. Horsfield
مصطلحات موضوعية: intersystem crossing, F300, F100, Population, F200, triplet state, MASER, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Molecular physics, Physical Chemistry, 09 Engineering, law.invention, Pentacene, chemistry.chemical_compound, law, TD_DFT, 10 Technology, Singlet state, Physical and Theoretical Chemistry, Maser, education, Electron paramagnetic resonance, Acene, EPR, Physics, education.field_of_study, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, General Energy, Intersystem crossing, Tetracene, chemistry, Physical chemistry, 0210 nano-technology, 03 Chemical Sciences
وصف الملف: application/pdf
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المؤلفون: Paul Geerlings, Emilie Cauet, Stuart Bogatko
المصدر: The Journal of Physical Chemistry C. 115:6910-6921
مصطلحات موضوعية: Aqueous solution, Ligand, Hydrogen bond, Coordination number, Inorganic chemistry, Mole fraction, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Gibbs free energy, symbols.namesake, chemistry.chemical_compound, Crystallography, General Energy, chemistry, symbols, Hydroxide, Electronic data, Physical and Theoretical Chemistry
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المؤلفون: Stuart Bogatko, Paul Geerlings, Jan Moens
المصدر: The Journal of Physical Chemistry A. 114:7791-7799
مصطلحات موضوعية: Hydrolysis constant, Aqueous solution, Chemistry, Cooperativity, Gibbs free energy, symbols.namesake, Hydrolysis, Dehydration reaction, Computational chemistry, symbols, Physical chemistry, Density functional theory, Physical and Theoretical Chemistry, Equilibrium constant