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Molecular orbitals

Evaluation of dihydropyranocoumarins as potent inhibitors against triple-negative breast cancer: An integrated of in silico, quantum & molecular modeling approaches

Abu Yousuf Hossin, Md Naziur Rahman, [ ... ], Ajoy Kumer

Gap variability upon packing in organic photovoltaics

D. López-Durán, Etienne Plésiat, Michal Krompiec, Emilio Artacho

Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, [ ... ], Jingsheng Liu

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Rosemberg F. N. Rodrigues, Leonardo R. Almeida, [ ... ], Basílio Baseia

Physicochemical and Nonlinear Optical Properties of Novel Environmentally Benign Heterocyclic Azomethine Dyes: Experimental and Theoretical Studies

S. M. Afzal, M. A. N. Razvi, [ ... ], Abdullah M. Asiri

Antioxidant Activities of 4-Methylumbelliferone Derivatives

Yasameen K. Al-Majedy, Ahmed A. Al-Amiery, Abdul Amir H. Kadhum, Abu Bakar Mohamad

Rapid Removal of Tetrabromobisphenol A by Ozonation in Water: Oxidation Products, Reaction Pathways and Toxicity Assessment

Ruijuan Qu, Mingbao Feng, [ ... ], Zunyao Wang

Electron Transport and Nonlinear Optical Properties of Substituted Aryldimesityl Boranes: A DFT Study

Altaf Hussain Pandith, Nasarul Islam

Hybrid RHF/MP2 Geometry Optimizations with the Effective Fragment Molecular Orbital Method

Anders S. Christensen, Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

Molecular Features Related to HIV Integrase Inhibition Obtained from Structure- and Ligand-Based Approaches

Luciana L. de Carvalho, Vinícius G. Maltarollo, [ ... ], Albérico B. F. da Silva

Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

Andrea Coletta, Silvia Castelli, [ ... ], Alessandro Desideri

Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen

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