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1Academic Journal
المؤلفون: Pierpaolo Morgante, Roberto Peverati
المصدر: Molecules; Volume 28; Issue 8; Pages: 3487
مصطلحات موضوعية: DFT, porphyrin, organometallic, density functionals, transition metals
جغرافية الموضوع: agris
وصف الملف: application/pdf
Relation: Organic Chemistry; https://dx.doi.org/10.3390/molecules28083487
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2Academic Journal
المصدر: Scientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
وصف الملف: electronic resource
Relation: https://doaj.org/toc/2045-2322
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3Academic Journal
المؤلفون: Pierpaolo Morgante, Coty Deluca, Tegla E. Jones, Gregory J. Aldrich, Norito Takenaka, Roberto Peverati
المصدر: Catalysts; Volume 11; Issue 12; Pages: 1487
مصطلحات موضوعية: DFT, Lewis bases, organocatalysis, allyltrichlorosilane
وصف الملف: application/pdf
Relation: Catalysis in Organic and Polymer Chemistry; https://dx.doi.org/10.3390/catal11121487
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4Academic Journal
المؤلفون: Shiyu Sun, Changgong Xu, Jamielyn Jarvis, Phillip Nader, Brandon Naumann, Abigail Soliven, Roberto Peverati, Norito Takenaka
المصدر: Catalysts; Volume 11; Issue 9; Pages: 1103
مصطلحات موضوعية: Lewis base catalysis, trichlorosilane, hydrosilylation, hydrazone, computational chemistry
وصف الملف: application/pdf
Relation: Catalysis in Organic and Polymer Chemistry; https://dx.doi.org/10.3390/catal11091103
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5Academic Journal
المؤلفون: Vladimir Konkov, Roberto Peverati
المصدر: SoftwareX, Vol 9, Iss , Pp 7-14 (2019)
مصطلحات موضوعية: Computer software, QA76.75-76.765
وصف الملف: electronic resource
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6
المؤلفون: Rudolf J. Wehmschulte, Brittany Bayliss, Sydney Reed, Corey Wesenberg, Pierpaolo Morgante, Roberto Peverati, Shon Neal, Christopher D. Chouinard, Daniela Tolosa, Douglas R. Powell
المصدر: Inorganic Chemistry. 61:7032-7042
مصطلحات موضوعية: Inorganic Chemistry, Physical and Theoretical Chemistry
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7
المؤلفون: Shiyu, Sun, Changgong, Xu, Jamielyn, Jarvis, Phillip, Nader, Brandon, Naumann, Abigail, Soliven, Roberto, Peverati, Norito, Takenaka
المصدر: Catalysts (Basel, Switzerland). 11(9)
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8
المؤلفون: Stine S H Olsen, Samuel W Maddox, Diana C Velosa, Roberto Peverati, Christopher D. Chouinard, Aurora Burkus-Matesevac
المصدر: Journal of the American Society for Mass Spectrometry. 31:2086-2092
مصطلحات موضوعية: chemistry.chemical_classification, Resolution (mass spectrometry), Ion-mobility spectrometry, Alkene, medicine.medical_treatment, 010401 analytical chemistry, Epitestosterone, 010402 general chemistry, Oxetane, Tandem mass spectrometry, 01 natural sciences, Paternò–Büchi reaction, 0104 chemical sciences, Steroid, chemistry.chemical_compound, chemistry, Structural Biology, Computational chemistry, medicine, Spectroscopy, medicine.drug
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9
المؤلفون: Changgong Xu, Jamielyn Jarvis, Phillip Nader, Abigail Soliven, Norito Takenaka, Brandon Naumann, Shiyu Sun, Roberto Peverati
المصدر: Department of Chemistry Faculty Publications
Catalysts
Volume 11
Issue 9
Catalysts, Vol 11, Iss 1103, p 1103 (2021)مصطلحات موضوعية: chemistry.chemical_classification, Hydrosilylation, Chemical technology, Enantioselective synthesis, Diastereomer, hydrosilylation, Hydrazone, Lewis base catalysis, TP1-1185, computational chemistry, Catalysis, Chemistry, chemistry.chemical_compound, trichlorosilane, hydrazone, chemistry, Trichlorosilane, Organic chemistry, Reactivity (chemistry), Density functional theory, Physical and Theoretical Chemistry, QD1-999
وصف الملف: application/pdf
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10Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
المؤلفون: Dimitri Kosenkov, K. Birgitta Whaley, Dennis Barton, Abdulrahman Aldossary, Sam F. Manzer, Wojciech Skomorowski, Matthew Goldey, Ksenia B. Bravaya, Leif D. Jacobson, Gergely Kis, Anna I. Krylov, Aaditya Manjanath, Norm M. Tubman, Bang C. Huynh, Shane R. Yost, Barry D. Dunietz, Hainam Do, Sina Yeganeh, Shervin Fatehi, Stephen E. Mason, Warren J. Hehre, Sahil Gulania, Martin Head-Gordon, Alexander C. Paul, Jeffrey B. Neaton, István Ladjánszki, Matthias Schneider, Prashant Uday Manohar, Maximilian Scheurer, Simon A. Maurer, Adrian L. Dempwolff, Dmitry Zuev, Zachary C. Holden, Jan Wenzel, Eric J. Sundstrom, Phil Klunzinger, Jia Deng, Daniel S. Levine, Kristina D. Closser, David W. Small, Hanjie Jiang, Bernard R. Brooks, Alexandre Tkatchenko, Vale Cofer-Shabica, Xing Zhang, Nickolai Sergueev, Jonathan Thirman, Ádám Jász, Ethan Alguire, Keith V. Lawler, Chao-Ping Hsu, Saswata Dasgupta, Narbe Mardirossian, David Casanova, Pierpaolo Morgante, Andrew Behn, Vishikh Athavale, WanZhen Liang, Matthias Loipersberger, Arie Landau, Andreas Dreuw, Qingguo Feng, James R. Gayvert, Tomasz Adam Wesolowski, Thomas Kus, Alexander Zech, Daniel Lefrancois, Kirill Khistyaev, Oleg A. Vydrov, Marc P. Coons, Bushra Alam, Fenglai Liu, Alan D. Chien, Yu Zhang, Andreas W. Hauser, Stefanie A. Mewes, You Sheng Lin, Zheng Pei, Evgeny Epifanovsky, Run R. Li, Michael F. Herbst, Joseph Gomes, Thomas R. Furlani, Tim Stauch, Abel Carreras, Joonho Lee, Erum Mansoor, John M. Herbert, Yu-Chuan Su, Maxim V. Ivanov, Maximilian F. S. J. Menger, György Cserey, Ryan P. Steele, Yousung Jung, Anastasia O. Gunina, Vitaly A. Rassolov, Daniel S. Lambrecht, Zhen Tao, Fabijan Pavošević, Yves A. Bernard, Michael Diedenhofen, Igor Ying Zhang, Paul R. Horn, Hung Hsuan Lin, Roberto Peverati, William A. Goddard, Yihan Shao, Shirin Faraji, Pavel Pokhilko, Tarek Scheele, Andrew T.B. Gilbert, Triet Friedhoff, Dirk R. Rehn, Kaushik D. Nanda, Susi Lehtola, Jeng-Da Chai, Hugh G. A. Burton, Alexander A. Kunitsa, Qinghui Ge, Ádám Rák, Elliot Rossomme, Hyunjun Ji, Jing Kong, Kuan-Yu Liu, Adrian F. Morrison, Yi-Pei Li, Troy Van Voorhis, Nicholas J. Mayhall, Simon C. McKenzie, Sven Kähler, H. Lee Woodcock, Stefan Prager, Xintian Feng, Manuel Hodecker, Thomas-C. Jagau, Takashi Tsuchimochi, Peter Gill, Adrian W. Lange, Ryan M. Richard, Robert A. DiStasio, Kevin Carter-Fenk, Ying Zhu, Tim Kowalczyk, Joong Hoon Koh, Ilya Kaliman, Peter F. McLaughlin, John Parkhill, Gábor János Tornai, Caroline M. Krauter, Zhengting Gan, Eloy Ramos-Cordoba, Marcus Liebenthal, Donald G. Truhlar, Jiashu Liang, Joseph E. Subotnik, Arne Luenser, Nicole Bellonzi, Sonia Coriani, Andreas Klamt, Aleksandr V. Marenich, Shaama Mallikarjun Sharada, Zsuzsanna Koczor-Benda, Yuezhi Mao, Shannon E. Houck, Marta L. Vidal, Emil Proynov, C. William McCurdy, J. Wayne Mullinax, Mario Hernández Vera, Khadiza Begam, Alán Aspuru-Guzik, Jon Witte, Laura Koulias, Felix Plasser, Christopher J. Stein, Alec F. White, Jan-Michael Mewes, Romit Chakraborty, Ka Un Lao, Suranjan K. Paul, Teresa Head-Gordon, Karl Y Kue, Po Tung Fang, Zhi-Qiang You, Cristina E. González-Espinoza, Jie Liu, Diptarka Hait, Alan E. Rask, Phillip H.P. Harbach, Nicholas A. Besley, Kun Yao, Benjamin J. Albrecht, Benjamin Kaduk, Jae-Hoon Kim, Gergely Gidofalvi, A. Eugene DePrince, Thomas Markovich, Eric J. Berquist, Marc de Wergifosse, Alexis T. Bell, Christopher J. Cramer, Adam Rettig, Garrette Paran, Shan Ping Mao, Katherine J. Oosterbaan, Paul M. Zimmerman, Christian Ochsenfeld, J. Andersen, Magnus W. D. Hanson-Heine, Jörg Kussmann, Lyudmila V. Slipchenko, Alex J. W. Thom, Sebastian Ehlert, Atsushi Yamada, Srimukh Prasad Veccham, Kerwin Hui, Fazle Rob, Xunkun Huang, Bhaskar Rana, Sharon Hammes-Schiffer
المساهمون: Department of Chemistry, Theoretical Chemistry
المصدر: The journal of chemical physics 155(8), 084801 (2021). doi:10.1063/5.0055522
Epifanovsky, E, Gilbert, A T B, Feng, X, Lee, J, Mao, Y, Mardirossian, N, Pokhilko, P, White, A F, Coons, M P, Dempwolff, A L, Gan, Z, Hait, D, Horn, P R, Jacobson, L D, Kaliman, I, Kussmann, J, Lange, A W, Lao, K U, Levine, D S, Liu, J, McKenzie, S C, Morrison, A F, Nanda, K D, Plasser, F, Rehn, D R, Vidal, M L, You, Z-Q, Zhu, Y, Alam, B, Albrecht, B J, Aldossary, A, Alguire, E, Andersen, J H, Athavale, V, Barton, D, Begam, K, Behn, A, Bellonzi, N, Bernard, Y A, Berquist, E J, Burton, H G A, Carreras, A, Carter-Fenk, K, Chakraborty, R, Chien, A D, Closser, K D, Cofer-Shabica, V, Dasgupta, S, de Wergifosse, M, Deng, J, Diedenhofen, M, Do, H, Ehlert, S, Fang, P-T, Fatehi, S, Feng, Q, Friedhoff, T, Gayvert, J, Ge, Q, Gidofalvi, G, Goldey, M, Gomes, J, González-Espinoza, C E, Gulania, S, Gunina, A O, Hanson-Heine, M W D, Harbach, P H P, Hauser, A, Herbst, M F, Hernández Vera, M, Hodecker, M, Holden, Z C, Houck, S, Huang, X, Hui, K, Huynh, B C, Ivanov, M, Jász, Á, Ji, H, Jiang, H, Kaduk, B, Kähler, S, Khistyaev, K, Kim, J, Kis, G, Klunzinger, P, Koczor-Benda, Z, Koh, J H, Kosenkov, D, Koulias, L, Kowalczyk, T, Krauter, C M, Kue, K, Kunitsa, A, Kus, T, Ladjánszki, I, Landau, A, Lawler, K V, Lefrancois, D, Lehtola, S, Li, R R, Li, Y-P, Liang, J, Liebenthal, M, Lin, H-H, Lin, Y-S, Liu, F, Liu, K-Y, Loipersberger, M, Luenser, A, Manjanath, A, Manohar, P, Mansoor, E, Manzer, S F, Mao, S-P, Marenich, A V, Markovich, T, Mason, S, Maurer, S A, McLaughlin, P F, Menger, M F S J, Mewes, J-M, Mewes, S A, Morgante, P, Mullinax, J W, Oosterbaan, K J, Paran, G, Paul, A C, Paul, S K, Pavošević, F, Pei, Z, Prager, S, Proynov, E I, Rák, Á, Ramos-Cordoba, E, Rana, B, Rask, A E, Rettig, A, Richard, R M, Rob, F, Rossomme, E, Scheele, T, Scheurer, M, Schneider, M, Sergueev, N, Sharada, S M, Skomorowski, W, Small, D W, Stein, C J, Su, Y-C, Sundstrom, E J, Tao, Z, Thirman, J, Tornai, G J, Tsuchimochi, T, Tubman, N M, Veccham, S P, Vydrov, O, Wenzel, J, Witte, J, Yamada, A, Yao, K, Yeganeh, S, Yost, S R, Zech, A, Zhang, I Y, Zhang, X, Zhang, Y, Zuev, D, Aspuru-Guzik, A, Bell, A T, Besley, N A, Bravaya, K B, Brooks, B R, Casanova, D, Chai, J-D, Coriani, S, Cramer, C J, Cserey, G, DePrince, A E, DiStasio, R A, Dreuw, A, Dunietz, B D, Furlani, T R, Goddard, W A, Hammes-Schiffer, S, Head-Gordon, T, Hehre, W J, Hsu, C-P, Jagau, T-C, Jung, Y, Klamt, A, Kong, J, Lambrecht, D S, Liang, W, Mayhall, N J, McCurdy, C W, Neaton, J B, Ochsenfeld, C, Parkhill, J A, Peverati, R, Rassolov, V A, Shao, Y, Slipchenko, L V, Stauch, T, Steele, R P, Subotnik, J E, Thom, A J W, Tkatchenko, A, Truhlar, D G, Van Voorhis, T, Wesolowski, T A, Whaley, K B, Woodcock, H L, Zimmerman, P M, Faraji, S, Gill, P M W, Head-Gordon, M, Herbert, J M & Krylov, A I 2021, ' Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package ', Journal of Chemical Physics, vol. 155, no. 8, 084801 . https://doi.org/10.1063/5.0055522
The Journal of Chemical Physics, 155(8):084801. AMER INST PHYSICSمصطلحات موضوعية: 116 Chemical sciences, GENERALIZED-GRADIENT-APPROXIMATION, RAY-ABSORPTION SPECTRA, FRAGMENT POTENTIAL METHOD, General Physics and Astronomy, Physics, Atomic, Molecular & Chemical, 010402 general chemistry, Decomposition analysis, 01 natural sciences, Quantum chemistry, Software, TRANSFER EXCITED-STATES, DENSITY-FUNCTIONAL-THEORY, DIAGRAMMATIC CONSTRUCTION SCHEME, 0103 physical sciences, ddc:530, Physical and Theoretical Chemistry, Graphics, ENERGY DECOMPOSITION ANALYSIS, Physics, Science & Technology, 010304 chemical physics, Chemistry, Physical, business.industry, Suite, GAUSSIAN-BASIS SETS, Physik (inkl. Astronomie), Modular design, 3. Good health, 0104 chemical sciences, MOLECULAR-ORBITAL METHODS, Chemistry, Diagrammatic reasoning, Physical Sciences, Perturbation theory (quantum mechanics), business, Software engineering, SELF-CONSISTENT-FIELD
وصف الملف: application/pdf; Print;
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11
المؤلفون: Kristie L Baker, Aurora Burkus-Matesevac, Robert H Fraser Caris, Roberto Peverati, Christopher D. Chouinard, Samuel W Maddox
المصدر: Journal of the American Society for Mass Spectrometry. 31:411-417
مصطلحات موضوعية: Steric effects, chemistry.chemical_classification, Ozonolysis, Double bond, Chemistry, medicine.medical_treatment, 010401 analytical chemistry, Epitestosterone, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Steroid, Ion, Solvent, Structural Biology, Computational chemistry, medicine, Molecule, Spectroscopy, medicine.drug
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12
المؤلفون: Douglas R. Powell, Rudolf J. Wehmschulte, Roberto Peverati
المصدر: Inorganic Chemistry. 58:12441-12445
مصطلحات موضوعية: Hydrogen, 010405 organic chemistry, Cationic polymerization, Substituent, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Medicinal chemistry, 0104 chemical sciences, Inorganic Chemistry, chemistry.chemical_compound, chemistry, Physical and Theoretical Chemistry, Gallium
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13
المؤلفون: Roberto Peverati, Carlyn Reep, Shiyu Sun, Norito Takenaka, Chenrui Zhang, Burjor Captain
المصدر: Tetrahedron Lett
مصطلحات موضوعية: Coupling, chemistry.chemical_compound, Record locking, Nucleophile, chemistry, Trimethylsilyl, Computational chemistry, Organic Chemistry, Drug Discovery, Pyridine, Crystal structure, Biochemistry, Article
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14
المؤلفون: Pierpaolo Morgante, Roberto Peverati
مصطلحات موضوعية: Materials science, Database, Spin states, Bond, Reinforced carbon–carbon, General Physics and Astronomy, chemistry.chemical_element, 02 engineering and technology, Electronic structure, 010402 general chemistry, 021001 nanoscience & nanotechnology, Energy minimization, computer.software_genre, 01 natural sciences, 0104 chemical sciences, chemistry, Molecule, Density functional theory, Physical and Theoretical Chemistry, 0210 nano-technology, computer, Carbon
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15
المؤلفون: Roberto Peverati
المصدر: International Journal of Quantum Chemistry. 121
مصطلحات موضوعية: Physics, Density functional theory, Statistical physics, Physical and Theoretical Chemistry, Condensed Matter Physics, Atomic and Molecular Physics, and Optics
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16
المؤلفون: Roberto Peverati, Pierpaolo Morgante
المصدر: International Journal of Quantum Chemistry. 120
مصطلحات موضوعية: 010304 chemical physics, Computer science, Foundation (evidence), 010402 general chemistry, Condensed Matter Physics, Grid, 01 natural sciences, Data science, Atomic and Molecular Physics, and Optics, Field (computer science), 0104 chemical sciences, 0103 physical sciences, Selection (linguistics), Density functional theory, Physical and Theoretical Chemistry, Simple (philosophy)
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17
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18
المؤلفون: Roberto Peverati
مصطلحات موضوعية: Rank (linear algebra), Transferability, Applied mathematics, Chemical data, Density functional theory, Single parameter, Overfitting, Akaike information criterion, Measure (mathematics), Mathematics
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19
مصطلحات موضوعية: Intersystem crossing, Reaction rate constant, Computational chemistry, Chemistry, Nitro, Quantum yield, Density functional theory, Chromophore, Type (model theory), Quantum
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20Academic Journal
المؤلفون: Roberto Peverati, Donald G. Truhlar
المساهمون: The Pennsylvania State University CiteSeerX Archives
وصف الملف: application/pdf
Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.389.7345; http://comp.chem.umn.edu/Truhlar/docs/970.pdf
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