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Electron configuration

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

BAOS-CNN: A novel deep neuroevolution algorithm for multispecies seagrass detection

Md Kislu Noman, Syed Mohammed Shamsul Islam, [ ... ], Paul Lavery

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

Parameters for the RM1 Quantum Chemical Calculation of Complexes of the Trications of Thulium, Ytterbium and Lutetium

Manoel A. M. Filho, José Diogo L. Dutra, [ ... ], Ricardo O. Freire

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

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

RM1 Semiempirical Quantum Chemistry: Parameters for Trivalent Lanthanum, Cerium and Praseodymium

José Diogo L. Dutra, Manoel A. M. Filho, [ ... ], Ricardo O. Freire

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

Semiempirical Quantum Chemistry Model for the Lanthanides: RM1 (Recife Model 1) Parameters for Dysprosium, Holmium and Erbium

Manoel A. M. Filho, José Diogo L. Dutra, [ ... ], Ricardo O. Freire

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