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مصطلحات موضوعية: chemistry.chemical_classification, Acetic acid, chemistry.chemical_compound, Molecular dynamics, Hydrogen, chemistry, Molecular model, Computational chemistry, Carboxylic acid, Functional group, Ab initio, chemistry.chemical_element, Protonation
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b86d94551fdd9975bb8bd0c542bc0dcb
https://doi.org/10.26434/chemrxiv.7374131 -
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المؤلفون: Dennis M. Elking, Anthony Nichols, Laszlo Fusti-Molnar
المصدر: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials. 72:488-501
مصطلحات موضوعية: 010304 chemical physics, Chemistry, Metals and Alloys, Ab initio, Space group, 010402 general chemistry, 01 natural sciences, Molecular physics, Atomic and Molecular Physics, and Optics, Force field (chemistry), 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Crystal structure prediction, Crystal, 0103 physical sciences, Materials Chemistry, Molecule, Distributed multipole analysis, Multipole expansion
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المؤلفون: Elia Schneider, Harald Oberhofer, Bouke P. van Eijck, Dennis M. Elking, Rafał Podeszwa, David P. McMahon, Angeles Pulido, Christina-Anna Gatsiou, Daniël T. de Jong, Constantinos C. Pantelides, D. W. M. Hofmann, Luca Iuzzolino, Artem R. Oganov, Chris J. Pickard, Marta B. Ferraro, Jan Gerit Brandenburg, Farren Curtis, Karsten Reuter, René de Gelder, Johannes Hoja, Yanchao Wang, Sharmarke Mohamed, Rona E. Watson, Graeme M. Day, Alston J. Misquitta, Wojciech Jankiewicz, Saswata Bhattacharya, Roberto Car, Richard I. Cooper, Murray G. Read, Marcus A. Neumann, Alexander Dzyabchenko, Katherine Cosburn, Álvaro Vázquez-Mayagoitia, Luca M. Ghiringhelli, Stefan Grimme, Alexandre Tkatchenko, Jian Lv, Jack Yang, Francesca Vacarro, Patrick McCabe, Herma M. Cuppen, L. N. Kuleshova, Joost A. van den Ende, Julio C. Facelli, Yanming Ma, Claire S. Adjiman, Krzysztof Szalewicz, Renu Chadha, Gilles A. de Wijs, Sarah L. Price, Frank J. J. Leusen, Mark E. Tuckerman, Noa Marom, Niek J. J. de Klerk, Manolis Vasileiadis, Richard J. Needs, Shigeaki Obata, Gabriel Ignacio Pagola, J.E. Campbell, Anthony M. Reilly, A. Daniel Boese, Qiang Zhu, Hsin-Yu Ko, Robert A. DiStasio, Rita Bylsma, Leslie Vogt, Hugo Meekes, Xiayue Li, Artëm E. Masunov, Colin R. Groom, John Kendrick, David H. Case, Pawanpreet Singh, Thomas S. Gee, Louise S. Price, Rebecca K. Hylton, Gregory P. Shields, Jason C. Cole, Michael P. Metz, Christoph Schober, Bartomeu Monserrat, Christopher R. Taylor, Hitoshi Goto, Isaac J. Sugden, Jonas Nyman, Peter J. Bygrave, Rui Guo, Albert M. Lund, Laszlo Fusti-Molnar, Sanjaya Lohani, Anita M. Orendt
المساهمون: Monserrat Sanchez, Bartomeu [0000-0002-4233-4071], Needs, Richard [0000-0002-5497-9440], Pickard, Christopher [0000-0002-9684-5432], Apollo - University of Cambridge Repository
المصدر: Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, pp. 439-459
Acta Crystallographica, Section B-Structural Science, Crystal Engineering and Materials, 72, 439-459
Acta Crystallographica Section B
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Ciencias Físicas, 02 engineering and technology, Solid State Chemistry, 010402 general chemistry, LATTICE ENERGIES, 01 natural sciences, crystal structure prediction, polymorphism, Analytical Chemistry, purl.org/becyt/ford/1 [https], lattice energies, Prediction methods, Materials Chemistry, Chloride salt, Cambridge Structural Database, Theoretical Chemistry, GeneralLiterature_REFERENCE(e.g.,dictionaries,encyclopedias,glossaries), Electronic Structure of Materials, Complement (set theory), Structure (mathematical logic), Chemistry, Metals and Alloys, Organic crystal, purl.org/becyt/ford/1.3 [https], 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, CRYSTAL STRUCTURE PREDICTION, POLYMORPHISM, 0104 chemical sciences, Electronic, Optical and Magnetic Materials, Crystal structure prediction, Astronomía, Range (mathematics), Ranking, CAMBRIDGE STRUCTURAL DATABASE, 0210 nano-technology, Algorithm, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المؤلفون: Xiao He, Kenneth M. Merz, Laszlo Fusti-Molnar
المصدر: The Journal of Physical Chemistry A. 113:10096-10103
مصطلحات موضوعية: Models, Molecular, Electronic correlation, Chemistry, Molecular Conformation, Ab initio, Water, Thermodynamics, Ethylenes, Small molecule, Article, Gas phase, Small Molecule Libraries, Hydrogen Cyanide, Benchmark (computing), Quantum Theory, Molecule, Water chemistry, Gases, Hydrogen Sulfide, Physical and Theoretical Chemistry, Atomic physics, Basis set
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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: Laszlo Fusti-Molnar, Shawn T. Brown, Jing Kong
المصدر: Chemical Physics Letters. 418:490-495
مصطلحات موضوعية: Computer science, General Physics and Astronomy, Kohn–Sham equations, Grid, Regular grid, Numerical integration, symbols.namesake, Fourier transform, symbols, Density functional theory, Physical and Theoretical Chemistry, Error detection and correction, Algorithm, Interpolation
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المؤلفون: Laszlo Fusti-Molnar
المصدر: The Journal of Chemical Physics. 119:11080-11087
مصطلحات موضوعية: Computer science, Electric potential energy, General Physics and Astronomy, symbols.namesake, Fourier transform, Quantum mechanics, Line (geometry), symbols, Linear scale, Coulomb, Physical and Theoretical Chemistry, Scaling, Algorithm, Basis set, Order of magnitude
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المؤلفون: Peter Pulay, Laszlo Fusti-Molnar
المصدر: The Journal of Chemical Physics. 117:7827-7835
مصطلحات موضوعية: Physics, Coulomb operator, General Physics and Astronomy, Integral transform, Fractional Fourier transform, symbols.namesake, Discrete Fourier transform (general), Fourier transform, Fourier analysis, Quantum mechanics, symbols, Statistical physics, Pseudo-spectral method, Physical and Theoretical Chemistry, Fourier series
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المؤلفون: Laszlo Fusti-Molnar, Peter Pulay
المصدر: The Journal of Chemical Physics. 116:7795-7805
مصطلحات موضوعية: Physics, Coulomb operator, Gaussian, Plane wave, General Physics and Astronomy, Position and momentum space, Hartree, symbols.namesake, Classical mechanics, Quantum mechanics, symbols, Molecular orbital, Physical and Theoretical Chemistry, Wave function, Basis set
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المؤلفون: Gabriel G. Balint-Kurti, Alex Brown, Laszlo Fusti-Molnar
المصدر: Physical Chemistry Chemical Physics. 3:3973-3980
مصطلحات موضوعية: Bond length, Ab initio quantum chemistry methods, Absorption band, Chemistry, Excited state, Transition dipole moment, Ab initio, General Physics and Astronomy, Physical and Theoretical Chemistry, Atomic physics, Spectral line, Excitation
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ea22c29bbc5b71d976ae8941bfd5c63c
https://doi.org/10.1039/b102542m
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