-
1
المؤلفون: Rohini C. Lochan, Rustam Z. Khaliullin, Martin Head-Gordon
المصدر: Inorganic Chemistry. 47:4032-4044
مصطلحات موضوعية: Chemistry, Sorption, Electrostatics, Bond-dissociation energy, Inorganic Chemistry, Metal, Crystallography, Transition metal, Computational chemistry, visual_art, visual_art.visual_art_medium, Metal-organic framework, Density functional theory, Physical and Theoretical Chemistry, Binding site
-
2
المؤلفون: Yihan Shao, Martin Head-Gordon, Rohini C. Lochan
المصدر: Journal of Chemical Theory and Computation. 3:988-1003
مصطلحات موضوعية: Basis (linear algebra), Laplace transform, Computer science, Møller–Plesset perturbation theory, computer.software_genre, Computer Science Applications, Quality (physics), Quartic function, Physics::Atomic and Molecular Clusters, Data mining, Statistical physics, Physical and Theoretical Chemistry, Perturbation theory, computer, Scaling, Spin-½
-
3
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
-
4
المصدر: Chemical Physics Letters. 426:197-203
مصطلحات موضوعية: Basis (linear algebra), Chemistry, Dimer, Møller–Plesset perturbation theory, Resolution (electron density), Structure (category theory), General Physics and Astronomy, Tetracyanoethylene, Molecular physics, Ion, chemistry.chemical_compound, Computational chemistry, Physics::Atomic and Molecular Clusters, Physical and Theoretical Chemistry, Open shell
-
5
المصدر: The journal of physical chemistry. A. 112(12)
مصطلحات موضوعية: Orbital-free density functional theory, Chemistry, Perturbation (astronomy), Hybrid functional, symbols.namesake, Molecular geometry, Atomic orbital, Quantum mechanics, Thermochemistry, symbols, Density functional theory, Physics::Chemical Physics, Physical and Theoretical Chemistry, van der Waals force
-
6
المؤلفون: Erika A. Cobar, Alexis T. Bell, Rustam Z. Khaliullin, Martin Head-Gordon, Rohini C. Lochan
المصدر: The journal of physical chemistry. A. 111(36)
مصطلحات موضوعية: Hydrogen bond, Intermolecular force, Water, Hydrogen Bonding, Localized molecular orbitals, Alkenes, chemistry.chemical_compound, Hydrogen storage, Monomer, Rhenium, chemistry, Models, Chemical, Chemical physics, Molecule, Thermodynamics, Molecular orbital, Physical and Theoretical Chemistry, Atomic physics, Polarization (electrochemistry), Boranes, Dimerization, Methane
-
7
المؤلفون: Yousung Jung, Martin Head-Gordon, Rohini C. Lochan
المصدر: The journal of physical chemistry. A. 109(33)
مصطلحات موضوعية: Work (thermodynamics), Electronic correlation, Chemical Phenomena, Chemistry, Chemistry, Physical, Møller–Plesset perturbation theory, Glycine, Water, Hydrogen Bonding, Neon, Protein Structure, Secondary, Coupled cluster, Quantum mechanics, Dispersion (optics), Physics::Atomic and Molecular Clusters, Quantum Theory, Physical and Theoretical Chemistry, Perturbation theory, Argon, Scaling, Dimerization, Algorithms, Spin-½
-
8
المؤلفون: Martin Head-Gordon, Yousung Jung, Anthony D. Dutoi, Rohini C. Lochan
المصدر: The Journal of chemical physics. 121(20)
مصطلحات موضوعية: Electronic correlation, Laplace transform, Molecular Structure, Chemistry, Møller–Plesset perturbation theory, General Physics and Astronomy, Electrons, Models, Theoretical, Physics::Atomic and Molecular Clusters, Density functional theory, Statistical physics, Physics::Chemical Physics, Physical and Theoretical Chemistry, Perturbation theory, Wave function, Energy (signal processing), Algorithms, Spin-½
-
9
المؤلفون: Rohini C. Lochan, and Priya V. Parandekar, Sambhu N. Datta
المصدر: IndraStra Global.
مصطلحات موضوعية: Photosynthetic Reaction Centers, P700, 3-Dimensional Structure, P680, Crystal structure, Chlorophyll Water-System, Redox, Chloroplast, Surfaces, Coatings and Films, chemistry.chemical_compound, chemistry, Computational chemistry, Photosystem-I, Magnetic-Resonance, Materials Chemistry, Side chain, Molecule, Q(Ii) Q(B), Spectroscopic Properties, Physical and Theoretical Chemistry, Acetonitrile, Electron-Paramagnetic-Res, Dichloromethane, Reduction
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::657edb62aded0036014b38062255bc4a
-
10
المصدر: The Journal of Chemical Physics. 136:054113
مصطلحات موضوعية: Delocalized electron, Coupled cluster, Atomic orbital, Electronic correlation, Non-bonding orbital, Chemistry, General Physics and Astronomy, Density functional theory, Soliton, Physical and Theoretical Chemistry, Atomic physics, Perturbation theory