Results 1 to 10 of about 3,990,574 (365)

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

Molecules
Despite several decades of research, the beneficial effect of flavonoids on health is still enigmatic. Here, we focus on the antioxidant effect of flavonoids, which is elementary to their biological activity.
Wang Y, Li C, Li Z, Moalin M, Hartog GJMD, Zhang M.   +5 more
europepmc   +4 more sources

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

J Chem Theory Comput, 2023
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer ...
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   +4 more sources

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

Chemical Reviews, 2021
Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods.
John A Keith, Valentin Vassilev-Galindo, Bingqing Cheng   +2 more
exaly   +4 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 [PDF]

CHIMIA, 2007
Swiss Chemical Society
doaj   +4 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 Column: Computers in Chemistry Teaching

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

Session Computational Chemistry

CHIMIA, 2023
Céline Wittwer
doaj   +2 more sources

Computational chemistry [PDF]

, 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   +2 more sources