Results 1 to 10 of about 649,054 (286)

A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]

J Chem Theory Comput, 2023
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM.   +24 more
europepmc   +3 more sources

Text Mining and Computational Chemistry Reveal Trends in Applications of Laser Desorption/Ionization Techniques to Small Molecules. [PDF]

J Am Soc Mass Spectrom
Bergman NP, Bergquist J, Hedeland M, Palmblad M.   +3 more
europepmc   +2 more sources

Deepmol: an automated machine and deep learning framework for computational chemistry. [PDF]

J Cheminform
Correia J, Capela J, Rocha M.
europepmc   +3 more sources

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

Molecules
Wang Y, Li C, Li Z, Moalin M, Hartog GJMD, Zhang M.   +5 more
europepmc   +3 more sources

Session Computational Chemistry

CHIMIA, 2022
Céline Wittwer
doaj   +1 more source

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems [PDF]

Chemical Reviews, 2021
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng   +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

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

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

Probabilistic performance estimators for computational chemistry methods: Systematic Improvement Probability and Ranking Probability Matrix. II. Applications

, 2020
In the first part of this study (Paper I), we introduced the systematic improvement probability (SIP) as a tool to assess the level of improvement on absolute errors to be expected when switching between two computational chemistry methods.
Pernot, Pascal, Savin, Andreas
core   +2 more sources