Results 1 to 10 of about 655,611 (329)

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 [PDF]

CHIMIA, 2007
Swiss Chemical Society
doaj   +4 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

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

Computational Chemistry Column: Computers in Chemistry Teaching

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

Session Computational Chemistry

CHIMIA, 2023
Céline Wittwer
doaj   +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

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

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