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Material Type: Artigo
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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programsSmith, Daniel G. A. ; Lolinco, Annabelle T. ; Glick, Zachary L. ; Lee, Jiyoung ; Alenaizan, Asem ; Barnes, Taylor A. ; Borca, Carlos H. ; Di Remigio, Roberto ; Dotson, David L. ; Ehlert, Sebastian ; Heide, Alexander G. ; Herbst, Michael F. ; Hermann, Jan ; Hicks, Colton B. ; Horton, Joshua T. ; Hurtado, Adrian G. ; Kraus, Peter ; Kruse, Holger ; Lee, Sebastian J. R. ; Misiewicz, Jonathon P. ; Naden, Levi N. ; Ramezanghorbani, Farhad ; Scheurer, Maximilian ; Schriber, Jeffrey B. ; Simmonett, Andrew C. ; Steinmetzer, Johannes ; Wagner, Jeffrey R. ; Ward, Logan ; Welborn, Matthew ; Altarawy, Doaa ; Anwar, Jamshed ; Chodera, John D. ; Dreuw, Andreas ; Kulik, Heather J. ; Liu, Fang ; Martínez, Todd J. ; Matthews, Devin A. ; Schaefer, Henry F. ; Šponer, Jiří ; Turney, Justin M. ; Wang, Lee-Ping ; De Silva, Nuwan ; King, Rollin A. ; Stanton, John F. ; Gordon, Mark S. ; Windus, Theresa L. ; Sherrill, C. David ; Burns, Lori A.The Journal of chemical physics, 2021-11, Vol.155 (20), p.204801-204801 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Organosulfate Formation in Biogenic Secondary Organic AerosolSurratt, Jason D ; Gómez-González, Yadian ; Chan, Arthur W. H ; Vermeylen, Reinhilde ; Shahgholi, Mona ; Kleindienst, Tadeusz E ; Edney, Edward O ; Offenberg, John H ; Lewandowski, Michael ; Jaoui, Mohammed ; Maenhaut, Willy ; Claeys, Magda ; Flagan, Richard C ; Seinfeld, John HThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-09, Vol.112 (36), p.8345-8378 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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The Molpro quantum chemistry packageWerner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R. ; Black, Joshua A. ; Doll, Klaus ; Heßelmann, Andreas ; Kats, Daniel ; Köhn, Andreas ; Korona, Tatiana ; Kreplin, David A. ; Ma, Qianli ; Miller, Thomas F. ; Mitrushchenkov, Alexander ; Peterson, Kirk A. ; Polyak, Iakov ; Rauhut, Guntram ; Sibaev, MaratThe Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Spin chemistryHore, P. J. ; Ivanov, Konstantin L. ; Wasielewski, Michael R.The Journal of chemical physics, 2020-03, Vol.152 (12), p.120401-120401 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Cold ChemistryBohn, John L. ; Lewandowski, H. J.The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-09, Vol.127 (38), p.7869-7871 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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Material Type: Artigo
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Compact quantum dot surface modification to enable emergent behaviors in quantum dot-DNA compositesDehankar, Abhilasha ; Porter, Thomas ; Johnson, Joshua A. ; Castro, Carlos E. ; Winter, Jessica O.The Journal of chemical physics, 2019-10, Vol.151 (14), p.144706-144706 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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Material Type: Artigo
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Complexation induced fluorescence and acid-base properties of dapoxyl dye with γ-cyclodextrin: a drug-binding application using displacement assaysPal, Kaushik ; Mallick, Suman ; Koner, Apurba LPhysical chemistry chemical physics : PCCP, 2015-06, Vol.17 (24), p.16015-16022 [Periódico revisado por pares]EnglandTexto completo disponível |
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Material Type: Artigo
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Open Chemistry, JupyterLab, REST, and quantum chemistryHanwell, Marcus D. ; Harris, Chris ; Genova, Alessandro ; Haghighatlari, Mojtaba ; El Khatib, Muammar ; Avery, Patrick ; Hachmann, Johannes ; Jong, Wibe AlbertInternational journal of quantum chemistry, 2021-01, Vol.121 (1), p.n/a [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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Material Type: Artigo
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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small moleculesJonsson, HannesThe Journal of chemical physics, 2012-09, Vol.137 (12), p.124102-124102 [Periódico revisado por pares]United StatesTexto completo disponível |
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10 |
Material Type: Artigo
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Recent progress in SERS biosensingBANTZ, Kyle C ; MEYER, Audrey F ; WITTENBERG, Nathan J ; IM, Hyungsoon ; KURTULUS, Ozge ; SI HOON LEE ; LINDQUIST, Nathan C ; OH, Sang-Hyun ; HAYNES, Christy LPhysical chemistry chemical physics : PCCP, 2011-06, Vol.13 (24), p.11551-11567 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |