Results 231 to 240 of about 256,961 (259)
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Computational Medicinal Chemistry
Journal of Medicinal Chemistry, 2010Martin, Stahl, Jürgen, Bajorath
openaire +2 more sources
2018
Computational Chemistry begins with an introduction to computation and the use of computers in chemistry. Next it turns to quantum chemistry and quantum chemical methods. The chapter that follows examines molecular mechanical methods. There follows a chapter on geometry optimization.
openaire +1 more source
Computational Chemistry begins with an introduction to computation and the use of computers in chemistry. Next it turns to quantum chemistry and quantum chemical methods. The chapter that follows examines molecular mechanical methods. There follows a chapter on geometry optimization.
openaire +1 more source
Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Chemical Reviews, 2021Valentin Vassilev-Galindo +2 more
exaly
Machine learning and computational chemistry to improve biochar fertilizers: a review
Environmental Chemistry Letters, 2023Ahmed Osman +2 more
exaly
Applied computational chemistry
Chemical Society Reviews, 2014Israel, Fernández, Fernando P, Cossío
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The long road to calibrated prediction uncertainty in computational chemistry
Journal of Chemical Physics, 2022Pascal Pernot, Pernot Pascal
exaly