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Computational chemistry [PDF]

Parallel Computing, 2000
Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the
McKoy, Vincent, Truhlar, Donald G.
core   +5 more sources

Theoretical and Computational Chemistry

CHIMIA, 2010
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding of complex processes at the molecular level.
Markus Meuwly
doaj   +3 more sources

Computational Chemistry Column: Computers in Chemistry Teaching

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +6 more sources

Computational Chemistry [PDF]

CHIMIA, 2007
Swiss Chemical Society
doaj   +2 more sources

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry** [PDF]

Angewandte Chemie - International Edition, 2022
Markus Bursch, Jan-Michaél Mewes, Andreas Hansen   +2 more
exaly   +2 more sources

Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview [PDF]

Molecules
Zhengwen Li, Mohamed Moalin, Gertjan J M den Hartog   +2 more
exaly   +2 more sources

Competing excitation paths in luminescent heterobimetallic Ln-Al complexes: Unraveling interactions via experimental and theoretical investigations

iScience, 2023
Summary: The interest for heterometallic lanthanide-d or-p metal (Ln-M) complexes is growing because of a potential cooperative or synergistic effect related to the proximity of two different metals in the same molecular architecture affording special ...
Luca Bellucci, Silvia Carlotto, Gregorio Bottaro, Luca Babetto, Luca Labella, Elisa Gallo, Fabio Marchetti, Simona Samaritani, Lidia Armelao   +8 more
doaj   +1 more source

Computational Complexity in Electronic Structure [PDF]

, 2012
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations.
Aaronson, Aharonov, Alán Aspuru-Guzik, Arora, Arora, Arora, Aspuru-Guzik, Aspuru-Guzik, Auerbach, Barahona, Batista, Ben-David, Bernstein, Berry, Biamonte, Biamonte, Bogdanov, Boyd, Bravyi, Brown, Brown, Chan, Chan, Chan, Cleveland, Coulson, Cramer, Deutsch, Dutta, Feynman, Foulkes, Grötschel, Hammond, Harrow, Helgaker, Hohenberg, Hong, Istrail, James Daniel Whitfield, Jordan, Kassal, Kassal, Kempe, Kitaev, Kitaev, Koch, Kohn, Lester Jr., Levine, Lieb, Liu, Lloyd, Love, Lu, Mazziotti, Mazziotti, Moore, Nielsen, Oliveira, Onsager, Ortiz, Osborne, Parr, Peter John Love, Rassolov, Schuch, Schuch, Schuch, Sipser, Somma, Szabo, Tempel, Troyer, Turing, Veis, Verstraete, Verstraete, Wei, Whitfield, Wu, Yung   +80 more
core   +3 more sources

Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes. [PDF]

, 2015
Computational chemistry approaches for studying the formation of terpenes/terpenoids in wines are presented, using five particular terpenes/terpenoids (1,8-cineole, α-ylangene, botrydial, rotundone, and the wine lactone), volatile compounds (or their ...
Pemberton, Ryan P, Tantillo, Dean J, Wedler, Henry B   +2 more
core   +2 more sources

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology. [PDF]

, 2015
BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents.
Baitaluk, Michael, Chong, Jenny, Gilson, Michael K, Hwang, Linda, Liu, Tiqing, Nicola, George   +5 more
core   +1 more source