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المؤلفون: Kristina D. Closser, Trilisa M. Perrine, Tamar Stein, Vitaly A. Rassolov, Roberto Peverati, Alexander Prociuk, William A. Goddard, Barry D. Dunietz, Henry F. Schaefer, Ilya Kaliman, Sina Yeganeh, Martin Head-Gordon, Ben Albrecht, Mark A. Watson, Donald G. Truhlar, Joseph E. Subotnik, Dmytro Kosenkov, Andreas Klamt, Andrew Behn, Caroline M. Krauter, Zhengting Gan, Jia Deng, Bernard R. Brooks, Darragh P. O’Neill, Yan Zhao, David Casanova, Arieh Warshel, Christopher J. Cramer, John M. Herbert, Richard G. Edgar, Yu-Chuan Su, Simon A. Maurer, Andrew T. B. Gilbert, Joseph Gomes, C. David Sherrill, Eric Neuscamman, Michael Wormit, Ethan Alguire, Ryan P. Steele, Yousung Jung, David W. Small, Keith V. Lawler, Eric J. Sundstrom, Tao Wang, Edward G. Hohenstein, Jae-Hoon Kim, Phil Klunzinger, Andreas Dreuw, Paul R. Horn, Alexander J. Sodt, Dirk R. Rehn, Tomasz Kuś, Shaama Mallikarjun Sharada, Ryan M. Richard, Xing Zhang, Roberto Olivares-Amaya, Jan Wenzel, Chao-Ping Hsu, David Stück, Joerg Kussmann, Brian J. Austin, Andreas W. Hauser, Narbe Mardirossian, Leslie Vogt, Debashree Ghosh, Emil Proynov, John Parkhill, Ksenia B. Bravaya, Magnus W. D. Hanson-Heine, Alán Aspuru-Guzik, Young Min Rhee, Zhi-Qiang You, WanZhen Liang, Arie Landau, An Ghysels, Rollin A. King, Jie Liu, Hainam Do, Deborah L. Crittenden, Kirill Khistyaev, Peter Gill, Thomas R. Furlani, Daniel S. Lambrecht, Oleg A. Vydrov, Sandeep Sharma, Lyudmila V. Slipchenko, Shervin Fatehi, Kai Brandhorst, Fenglai Liu, Christopher F. Williams, Yves A. Bernard, Jihan Kim, Laszlo Fusti-Molnar, Shane R. Yost, Xintian Feng, Evgeny Epifanovsky, Troy Van Voorhis, Philipp H. P. Harbach, Alec F. White, Shawn T. Brown, Alex J. W. Thom, Xin Xu, Eric J. Berquist, Rohini C. Lochan, Alexis T. Bell, Thomas-C. Jagau, Adèle D. Laurent, Ester Livshits, Jun Yang, Michael W. Schmidt, H. Lee Woodcock, Steven R. Gwaltney, Roi Baer, Garnet Kin-Lic Chan, Dmitry Zuev, Zachary C. Holden, Vitalii Vanovschi, Takashi Tsuchimochi, Nicholas J. Russ, Aleksandr V. Marenich, Adrian W. Lange, Yihan Shao, C. Melania Oana, Anthony D. Dutoi, Robert A. DiStasio, Leif D. Jacobson, Jing Kong, Yunqing Chen, Michael Diedenhofen, Anna Golubeva-Zadorozhnaya, Mary A. Rohrdanz, Warren J. Hehre, Arne Luenser, Prashant Uday Manohar, Ka Un Lao, Nicholas J. Mayhall, Rustam Z. Khaliullin, Edina Rosta, Samuel F. Manzer, Tim Kowalczyk, Sergey V. Levchenko, Nicholas A. Besley, Benjamin Kaduk, Shan-Ping Mao, Matthew Goldey, Daniel M. Chipman, Anna I. Krylov, Mark S. Gordon, Igor Ying Zhang, Jeng-Da Chai, Siu Hung Chien, Hyunjun Ji, Gregory J. O. Beran, Ching Yeh Lin, Paul M. Zimmerman, Christian Ochsenfeld, Chun-Min Chang
المساهمون: Institut für Physikalische Chemie, Universität Mainz, Department of Chemistry [Berkeley], University of California [Berkeley], University of California-University of California, China Earthquake Networks Center, China Earthquake Administration (CEA), University of Minnesota System, Department of Chemistry, Supercomputing Institute, and Chemical Theory Center, University of Minnesota [Twin Cities] (UMN), University of Minnesota System-University of Minnesota System, COSMOlogic GmbH & Co KG, Institute of Physical and Theoretical Chemistry, Universität Regensburg (UR), Department of Chemistry, Minnesota Supercomputing Institute, and Chemical Theory Center, Franche-Comté Électronique Mécanique, Thermique et Optique - Sciences et Technologies (UMR 6174) (FEMTO-ST), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC)-Centre National de la Recherche Scientifique (CNRS), University of Frankfurt, Department of Mathematics [Shanghai], Shanghai Jiao Tong University [Shanghai], Chemistry, Ludwig-Maximilians-Universität München (LMU), Eberhard Karls Universität Tübingen = Eberhard Karls University of Tuebingen, Chaire Sciences des Systèmes et Défis Energétiques EDF/ECP/Supélec (SSEC), Ecole Centrale Paris-Ecole Supérieure d'Electricité - SUPELEC (FRANCE)-CentraleSupélec-EDF R&D (EDF R&D), EDF (EDF)-EDF (EDF), Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Université de Technologie de Belfort-Montbeliard (UTBM)-Ecole Nationale Supérieure de Mécanique et des Microtechniques (ENSMM)-Centre National de la Recherche Scientifique (CNRS)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Université de Nantes (UN)-Université de Nantes (UN)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
المصدر: Molecular Physics
Molecular Physics, Taylor & Francis, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩
Molecular Physics, 2015, 113 (2), pp.184-215. ⟨10.1080/00268976.2014.952696⟩مصطلحات موضوعية: Physics, electronic structure theory, Orbital-free density functional theory, software, Implicit solvation, Intermolecular force, computational modelling, Biophysics, electron correlation, Condensed Matter Physics, Quantum chemistry, quantum chemistry, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Coupled cluster, Atomic orbital, Quantum mechanics, Excited state, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Q-Chem, Molecular Biology, density functional theory
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المؤلفون: Saroj Rujirawat, F. Wiame, Alexander Prociuk, Robert Sporken, G. Brill, D. Grajewski, Yan Xin, Paul Boieriu, Nibir K. Dhar, S. Sivananthan
المصدر: Journal of Electronic Materials. 29:760-764
مصطلحات موضوعية: Materials science, Silicon, Scanning electron microscope, Analytical chemistry, chemistry.chemical_element, Condensed Matter Physics, Epitaxy, Cadmium telluride photovoltaics, Electronic, Optical and Magnetic Materials, law.invention, Electron diffraction, X-ray photoelectron spectroscopy, chemistry, law, Materials Chemistry, Electrical and Electronic Engineering, Scanning tunneling microscope, Molecular beam epitaxy
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المؤلفون: David J. Smith, D. Chandrasekhar, Alexander Prociuk, S. Sivananthan, G. Brill, Yury Gogotsi
المصدر: Journal of Crystal Growth. :538-541
مصطلحات موضوعية: Chemistry, Alloy, chemistry.chemical_element, Germanium, engineering.material, Condensed Matter Physics, Epitaxy, Inorganic Chemistry, Crystallography, symbols.namesake, Materials Chemistry, engineering, symbols, Thin film, Raman spectroscopy, Layer (electronics), Deposition (law), Molecular beam epitaxy
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المؤلفون: Alexander Prociuk, Barry D. Dunietz, Heidi Phillips
المصدر: The Journal of chemical physics. 134(5)
مصطلحات موضوعية: Physics, General Physics and Astronomy, Equations of motion, Molecular electronics, Electronic structure, Discrete dipole approximation, Keldysh formalism, symbols.namesake, Explicit symmetry breaking, Quantum mechanics, symbols, Dissipative system, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics)
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المؤلفون: Barry D. Dunietz, Alexander Prociuk
المصدر: Advances in the Theory of Atomic and Molecular Systems ISBN: 9789048129843
مصطلحات موضوعية: Atomic electron transition, Chemistry, Molecular conductance, Equations of motion, Perturbation (astronomy), Electric potential, Atomic physics, Spectral line, Electronic density, Time correlation
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::739f0407ab53e76084a5537133036661
https://doi.org/10.1007/978-90-481-2985-0_13 -
6Spin-dependent electronic transport through a porphyrin ring ligating anFe(II)atom: Anab initiostudy
المؤلفون: Trilisa M. Perrine, Alexander Prociuk, Yunqing Chen, Barry D. Dunietz
المصدر: Physical Review B. 74
مصطلحات موضوعية: Physics::Biological Physics, Materials science, Spin polarization, Condensed matter physics, Spin states, Ab initio, Conductance, Condensed Matter Physics, Molecular physics, Porphyrin, Electronic, Optical and Magnetic Materials, Quantitative Biology::Subcellular Processes, chemistry.chemical_compound, chemistry, Ab initio quantum chemistry methods, Excited state, Density functional theory
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::f2d8d6828fc0c6922a84a89e58c51c15
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المؤلفون: Barry D. Dunietz, Alexander Prociuk, Heidi Phillips
المصدر: Journal of Physics: Conference Series. 220:012008
مصطلحات موضوعية: Physics, History, Conductance, Equations of motion, Perturbation (astronomy), Biasing, Electron transport chain, Computer Science Applications, Education, law.invention, law, Frequency domain, Quantum mechanics, Statistical physics, Alternating current, Coherence (physics)
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المؤلفون: Alexander Prociuk, Ben Van Kuiken, Barry D. Dunietz
المصدر: The Journal of Chemical Physics. 125:204717
مصطلحات موضوعية: Self-energy, Chemistry, Orbital-free density functional theory, Scattering, General Physics and Astronomy, Partition (number theory), Molecular electronics, Density functional theory, Benchmarking, Statistical physics, Physical and Theoretical Chemistry, Linear subspace