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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, Md Mahabub Hasan, Ansarul Karim, Shyikh Ahmed Alif, Naziat Nayel Arshi, Shammi Jahan, Ajoy Kumer

published 03 Dec 2025

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

Md Kislu Noman, Syed Mohammed Shamsul Islam, Seyed Mohammad Jafar Jalali, Jumana Abu-Khalaf, Paul Lavery

published 25 Jun 2024

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Gap variability upon packing in organic photovoltaics

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

published 16 Jun 2020

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

Li Fang, Mingxian Geng, Chunlei Liu, Ji Wang, Weihong Min, Jingsheng Liu

published 18 Apr 2019

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

Rosemberg F. N. Rodrigues, Leonardo R. Almeida, Florisberto G. dos Santos, Paulo S. Carvalho Jr, Wanderson C. de Souza, Kleber S. Moreira, Gilberto L. B. de Aquino, Clodoaldo Valverde, Hamilton B. Napolitano, Basílio Baseia

published 24 Apr 2017

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

S. M. Afzal, M. A. N. Razvi, Salman A. Khan, Osman I. Osman, Ahmed H. Bakry, Abdullah M. Asiri

published 15 Sep 2016

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Antioxidant Activities of 4-Methylumbelliferone Derivatives

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

published 31 May 2016

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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, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire

published 25 May 2016

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

Ruijuan Qu, Mingbao Feng, Xinghao Wang, Qingguo Huang, Junhe Lu, Liansheng Wang, Zunyao Wang

published 02 Oct 2015

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

José Diogo L. Dutra, Manoel A. M. Filho, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire

published 01 Jul 2015

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

Altaf Hussain Pandith, Nasarul Islam

published 05 Dec 2014

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

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

published 18 Feb 2014

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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, Gerd B. Rocha, Alfredo M. Simas, Ricardo O. Freire

published 31 Jan 2014

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