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pro vyhledávání: '"Unzueta, Pablo A."'
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave orbital b
Externí odkaz:
http://arxiv.org/abs/2410.22278
Autor:
Hait, Diptarka, Lahana, Dean, Fajen, O. Jonathan, Paz, Amiel S. P., Unzueta, Pablo A., Rana, Bhaskar, Lu, Lixin, Wang, Yuanheng, Martinez, Todd J.
Publikováno v:
J. Chem. Phys. 160, 244101 (2024)
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming ultrafast diffr
Externí odkaz:
http://arxiv.org/abs/2402.10710
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Publikováno v:
Journal of Chemical Theory & Computation; 2/9/2021, Vol. 17 Issue 2, p826-840, 15p
Autor:
Beran, Gregory J. O.1 (AUTHOR) gregory.beran@ucr.edu, Cook, Cameron J.1 (AUTHOR), Unzueta, Pablo A.1 (AUTHOR)
Publikováno v:
Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials. Oct2024, p1. 1p. 1 Illustration.
Autor:
Hunnisett LM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Francia N; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Nyman J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Abraham NS; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Aitipamula S; Crystallization and Particle Sciences, Institute of Chemical and Engineering Sciences, 1, Pesek Road, Singapore, 627833, Singapore., Alkhidir T; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Almehairbi M; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Anelli A; Roche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland., Anstine DM; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Anthony JE; Department of Chemistry, University of Kentucky, Lexington, KY 40506, USA., Arnold JE; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Bahrami F; Department of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran., Bellucci MA; XtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA., Beran GJO; Department of Chemistry, University of California, Riverside, CA 92521, USA., Bhardwaj RM; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Bianco R; Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia., Bis JA; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Boese AD; Department of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria., Bramley J; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Braun DE; University of Innsbruck, Institute of Pharmacy, Innrain 52c, A-6020 Innsbruck, Austria., Butler PWV; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Cadden J; Crystallization and Particle Sciences, Institute of Chemical and Engineering Sciences, 1, Pesek Road, Singapore, 627833, Singapore., Carino S; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Červinka C; Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic., Chan EJ; Department of Chemistry, New York University, New York, NY 10003, USA., Chang C; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Clarke SM; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Coles SJ; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Cook CJ; Department of Chemistry, University of California, Riverside, CA 92521, USA., Cooper RI; Department of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK., Darden T; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Day GM; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Deng W; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Dietrich H; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., DiPasquale A; Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA., Dhokale B; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., van Eijck BP; University of Utrecht (Retired), Department of Crystal and Structural Chemistry, Padualaan 8, 3584 CH Utrecht, The Netherlands., Elsegood MRJ; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Firaha D; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Fu W; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Fukuzawa K; Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 656-0871, Japan., Galanakis N; Department of Chemistry, New York University, New York, NY 10003, USA., Goto H; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Greenwell C; XtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA., Guo R; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Harter J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Helfferich J; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Hoja J; Department of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria., Hone J; Syngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Hong R; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Hušák M; Department of Solid State Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic., Ikabata Y; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Isayev O; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Ishaque O; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Jain V; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Jin Y; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Jing A; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Johnson ER; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Jones I; Syngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Jose KVJ; School of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India., Kabova EA; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Keates A; Syngenta Ltd., Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK., Kelly PF; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Klimeš J; Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, 121 16 Prague, Czech Republic., Kostková V; Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic., Li H; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Lin X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., List A; Department of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria., Liu C; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Liu YM; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Liu Z; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Lončarić I; Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia., Lubach JW; Genentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA., Ludík J; Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic., Maryewski AA; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Marom N; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Matsui H; Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan., Mattei A; AbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA., Mayo RA; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Melkumov JW; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Mladineo B; Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia., Mohamed S; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Momenzadeh Abardeh Z; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Muddana HS; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Nakayama N; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., Nayal KS; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Neumann MA; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Nikhar R; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Obata S; Information and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan., O'Connor D; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Oganov AR; Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia., Okuwaki K; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Otero-de-la-Roza A; Department of Analytical and Physical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo, Spain., Parkin S; Department of Chemistry, University of Kentucky, Lexington, KY 40506, USA., Parunov A; Ruđer Bošković Institute, Bijenička cesta 54, Zagreb, CroatiaCroatia., Podeszwa R; Institute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland., Price AJA; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Price LS; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Price SL; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK., Probert MR; School of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK., Pulido A; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Ramteke GR; School of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India., Rehman AU; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Reutzel-Edens SM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Rogal J; Department of Chemistry, New York University, New York, NY 10003, USA., Ross MJ; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Rumson AF; Department of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada., Sadiq G; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Saeed ZM; Green Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates., Salimi A; Department of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran., Sasikumar K; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Sekharan S; XtalPi Inc, 245 Main Street, Cambridge, MA 02142, USA., Shankland K; School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK., Shi B; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Shi X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Shinohara K; Graduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan., Skillman AG; OpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA., Song H; Department of Chemistry, New York University, New York, NY 10003, USA., Strasser N; Department of Chemistry, University of Graz, Heinrichstrasse 28, Graz, Austria., van de Streek J; Avant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany., Sugden IJ; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Sun G; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Szalewicz K; Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA., Tan L; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Tang K; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Tarczynski F; Catalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA., Taylor CR; School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK., Tkatchenko A; Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg City, Luxembourg., Touš P; Department of Physical Chemistry, University of Chemistry and Technology, Technická 5, 16628 Prague, Czech Republic., Tuckerman ME; Department of Chemistry, New York University, New York, NY 10003, USA., Unzueta PA; Department of Chemistry, University of California, Riverside, CA 92521, USA., Utsumi Y; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Vogt-Maranto L; Department of Chemistry, New York University, New York, NY 10003, USA., Weatherston J; School of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK., Wilkinson LJ; Chemistry Department, Loughborough University, Loughborough LE11 3TU, UK., Willacy RD; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK., Wojtas L; Department of Chemistry, University of South Florida, USF Research Park, 3720 Spectrum Blvd, IDRB 202, Tampa, FL 33612 USA., Woollam GR; Novartis Pharma AG, Basel 4002, Switzerland., Yang Y; Department of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA., Yang Z; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Yonemochi E; School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan., Yue X; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zeng Q; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zhou T; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zhou Y; XtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China., Zubatyuk R; Department of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA., Cole JC; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Publikováno v:
Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2024 Dec 01. Date of Electronic Publication: 2024 Dec 01.