Nucleophilic addition to carbonyl groups from qualitative to quantitative computational studies. A historical perspective by Eisenstein, Odile

Subjects: Get full text

Investigating the Prospects of ChatGPT in Training Medicinal Chemists and the Development of Novel Drugs by Michell O. Almeida, Artur C. G. Soares, Gustavo H. M. Sousa, Witor R. Ferraz, Gustavo Trossini

Subjects: Get full text

Evaluating Variational Quantum Eigensolver Approaches for Simplified Models of Molecular Systems: A Case Study on Protocatechuic Acid by Gleydson Fernandes de Jesus, Erico Souza Teixeira, Lucas Queiroz Galvão, Maria Heloísa Fraga da Silva, Mauro Queiroz Nooblath Neto, Bruno Oziel Fernandez, Amanda Marques de Lima, Eivson Darlivam Rodrigues de Aguiar Silva, Clebson dos Santos Cruz

Subjects: Get full text

Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

Subjects: “…Computational chemistry…”
Get full text

CombinatorixPy: Advancing mixture descriptors for computational chemistry by Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev

Subjects: “…Computational chemistry…”
Get full text