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Computational chemistry [PDF]

Parallel Computing, 2000
This chapter focuses on computational chemistry, which is explained as using computers to calculate chemistry, such as molecular properties, reaction rate, fundamental properties of a system, or theoretical models as basis for calculating other properties.
McKoy, Vincent, Truhlar, Donald G.
core   +4 more sources

Computational Chemistry [PDF]

CHIMIA, 2007
Swiss Chemical Society
doaj   +4 more sources

Computational Chemistry [PDF]

Journal on Applied and Chemical Physics
Computational chemistry serves as a powerful tool for analyzing catalytic systems and molecular properties without the need for extensive laboratory experimentation. Leveraging modern electronic structure theory and density functional theory (DFT), researchers can model catalysts, predict activation energies, evaluate site reactivity, and calculate ...
Arnold, J. O.
openaire   +3 more sources

Computational Chemistry Column: Computers in Chemistry Teaching

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

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

Teaching Computational Chemistry Using Computers

CHIMIA, 1995
Jacques Weber, Pierre-Yves Morgantini
doaj   +4 more sources