Results 11 to 20 of about 660,551 (319)

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

Autonomy and Automation. Computational modeling, reduction, and explanation in quantum chemistry [PDF]

, 2014
This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab initio methods in quantum chemistry will be investigated to draw two lessons from the analysis ...
Lenhard, Johannes
core   +1 more source

Teaching Computational Chemistry Using Computers

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

Microscopic mechanism of protein cryopreservation in an aqueous solution with trehalose [PDF]

, 2013
In order to investigate the cryoprotective mechanism of trehalose on proteins, we use molecular dynamics computer simulations to study the microscopic dynamics of water upon cooling in an aqueous solution of lysozyme and trehalose.
Corradini, Dario, Gallo, Paola, Stanley, H. Eugene, Strekalova, Elena G.   +3 more
core   +1 more source

Transuranic Computational Chemistry

Chemistry – A European Journal, 2017
AbstractRecent developments in the chemistry of the transuranic elements are surveyed, with particular emphasis on computational contributions. Examples are drawn from molecular coordination and organometallic chemistry, and from the study of extended solid systems.
openaire   +4 more sources

Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts

iScience, 2021
Summary: New photocatalysts are traditionally identified through trial-and-error methods. Machine learning has shown considerable promise for improving the efficiency of photocatalyst discovery from a large potential pool. Here, we describe a multi-step,
Haoxin Mai, Tu C. Le, Takashi Hisatomi, Dehong Chen, Kazunari Domen, David A. Winkler, Rachel A. Caruso   +6 more
doaj   +1 more source

Optimization of crystal nucleation close to a metastable fluid-fluid phase transition [PDF]

, 2015
The presence of a metastable fluid-fluid critical point is thought to dramatically influence the crystallization pathway, increasing the nucleation rate by many orders of magnitude over the predictions of classical nucleation theory.
Buldyrev, Sergey V., Franzese, Giancarlo, Reguera, David, Stanley, Harry Eugene, Wedekind, Jan, Xu, Limei   +5 more
core   +1 more source