Optical Property Prediction and Molecular Discovery through Multi-Fidelity Deep Learning and Computational Chemistry by Greenman, Kevin P.

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Complementary computational chemistry and surface science experiments of reaction pathways in aluminum chemical vapor deposition by Willis, Brian G

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Investigation on the molecular mechanism of 2OG-oxygenases and serine β-lactamases through computational chemistry by Choi, H

Chapter 4 (Computational Chemistry) Supporting Information for thesis 'Exploring the ring-forming chemistry of yndiamides'. by Smith, P

“…Chapter 4 (Computational Chemistry) Supporting Information for thesis 'Exploring the ring-forming chemistry of yndiamides'.…”

“TYC” Reaction between Alkynes and Catechol-Thiol Derivatives Prompted by Metal Nanocatalysis: Mechanism Study by DFT Calculation by Matías Capurso, Gabriel Radivoy, Fabiana Nador, Viviana Dorn

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In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB by Martin R. Hediger, Luca De Vico, Julie B. Rannes, Christian Jäckel, Werner Besenmatter, Allan Svendsen, Jan H. Jensen

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Modeling combination therapies in patient cohorts and cell cultures using correlated drug action by Adith S. Arun, Sung-Cheol Kim, Mehmet Eren Ahsen, Gustavo Stolovitzky

Subjects: “…Computational chemistry…”
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Use of metamodels for rapid discovery of narrow bandgap oxide photocatalysts by Haoxin Mai, Tu C. Le, Takashi Hisatomi, Dehong Chen, Kazunari Domen, David A. Winkler, Rachel A. Caruso

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Synthesis and reactivity of [3.1.1]propellane by Frank, N

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Molecular mechanisms of drug transport through peptide transporters by Lichtinger, SM

Subjects: “…Computational chemistry…”

Fragment hotspot mapping to drive the rational elaboration of fragment screening hits by Smilova, M

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Optimized cartesian coordinates of different isomers of clusters MnSi12+, Mn2Si10, Mn2Si11, Mn2Si12, Mn2Si12.Xe, Mn2Si13, Mn2Si13+, Mn2Si14+ and Mn2Si15+. by Khanna, V

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Probing Mn-Mn and Mn-Si bonding in silicon cages by Khanna, V

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Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries by Xuan Zhou, Abhishek Khetan, Süleyman Er

Subjects: “…computational chemistry…”
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Novel Grafted Hydrogel for Iron and Ammonia Removal from Groundwater: A Synthesis and Computational Chemistry Study by H. M. Abd El-Salam, Ali M. El Shafey, Abdelouahid Samadi, Mahmoud K. Abdel-Latif

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Presentation of the New COST Chemistry Action D9: Advanced Computational Chemistry of Increasingly Complex Systems by Jacques Weber

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Shedding Light on Miniaturized Dialysis Using MXene 2D Materials: A Computational Chemistry Approach by Pegah Zandi, Ebrahim Ghasemy, Mohammad Khedri, Alimorad Rashidi, Reza Maleki, Ahmad Miri Jahromi

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Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods by George Crișan, Ștefan Stan, Vasile Chiș

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Study of the precipitation trend of asphaltenes and waxes in crude oil using computational chemistry and statistical thermodynamics methods by E.J. Suarez-Dominguez, J.F. Perez-Sanchez, H. Herrera-Pilotzi, Rafael Rodriguez-Rodriguez, Y. Perez-Badell, L.A. Montero-Cabrera, E.F. Izquierdo-Kulich

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Computational chemistry in biotransformational and toxicological research :: Mechanisms of oxidation by and active site structure of cytochromes P450 by , KOYMANS, Lucien Maria Henricus, , Prof.Dr. N.P.E. Vermeulen