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Atomic physics

Device performances analysis of p-type doped silicene-based field effect transistor using SPICE-compatible model

Mu Wen Chuan, Munawar Agus Riyadi, [ ... ], Michael Loong Peng Tan

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

Data-driven coarse graining of large biomolecular structures

Yi-Ling Chen, Michael Habeck

Atomistic modeling of alternating access of a mitochondrial ADP/ATP membrane transporter with molecular simulations

Koichi Tamura, Shigehiko Hayashi

Identification and characterization of a neutralizing monoclonal antibody that provides complete protection against Yersinia pestis

Weicen Liu, Jun Ren, [ ... ], Wei Chen

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

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