Results 251 to 260 of about 176,963 (294)

Residual dynamics and risk mechanisms of picarbutrazox in taro agroecosystems: integrated QuEChERS-HPLC-MS analysis with DFT theoretical insights

Hua, Jincheng, Zhou, Wenwen, Zhang, Ting, Zhang, Qi, Jiang, Min, Chen, Zhi, Cheng, Zijie, Shi, Xianluo, Li, Baotong   +8 more
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Developing Interface Force Fields for Water and Oxygen on Pt, and <i>Pt</i> _<i>3</i> <i>Ni</i>, <i>Pt</i> _<i>3</i> <i>Co</i> Alloy Surfaces for Proton-Exchange Membrane Fuel Cell (PEMFC) Applications. [PDF]

ACS Omega
Kale AS, Raabe G.
europepmc   +1 more source

Estudo teórico e experimental em nível DFT e docking molecular para alcaloides do tipo 7,7-dimetilaporfínicos isolados de Guatteria friesiana (Annonaceae)

, 2019
Adjane Dalvana Sampaio Branches
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DFT Optimization of the Zn-Doxorubicin complex and Doxorubicin-β-catenin complex in different methods and basis sets.

Gomathi Rajagopal (21012325), Balajee Ramachandran (3912352), Paradesi Deivanayagam (12804612), Venkatesan Srinivasadesikan (1465159), Boomi Pandi (8377371), Saravanan Muthupandian (5132528), Rajamanikandan Sundarraj (21012328), Goyitom Gebremedhn Gebru (8119880)   +7 more
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Electronic and Magnetic Properties of Fluorinated Transition Metal Dichalcogenide 1T-MX₂F₂ (X = S, Se, Te) Monolayers. [PDF]

Nanomaterials (Basel)
Zheng L, Liu C, Gao Y, Li A, Duan H, Ouyang F.   +5 more
europepmc   +1 more source

The DFT+U dilemma in single-atom catalyst modeling: erroneous spin states and d-orbital localization

Shiyu He
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Atomic-scale structure of gadolinium in nanocrystalline fluorapatite from marine sediments.

Environ Sci Nano
Manceau A, Giacomelli A, Li Y, Gaillot AC, Liao J, Spadini L, Simionovici A, Koschinsky A, Mathon O, Steinmann SN.   +9 more
europepmc   +1 more source

Constrained-DFT for diabatic PES mapping : The case of an H atom scattering from a Ge(111) surface

S. Oregioni, R. Martinazzo
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