Results 181 to 190 of about 2,072,080 (375)

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

مجلة علوم ذي قار, 2019
Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(
Ali Taher Mohi
doaj  

Density functional theory

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for first-principles electronic structure calculation are now available.
Nomura, Yusuke, Akashi, Ryosuke
openaire   +2 more sources

TMC4 localizes to multiple taste cell types in the mouse taste papillae

FEBS Open Bio, EarlyView.
Transmembrane channel‐like 4 (TMC4), a voltage‐dependent chloride channel, plays a critical role in amiloride‐insensitive salty taste transduction. TMC4 is broadly expressed in all mature taste cell types, suggesting a possible involvement of multiple cell types in this pathway.
Momo Murata, Yoshikazu Saito, Yoichi Kasahara, Wataru Fujii, Takumi Misaka, Tomiko Asakura, Masataka Narukawa   +6 more
wiley   +1 more source

Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number [PDF]

, 2019
Eli Kraisler, Axel Schild
openalex   +1 more source

Metformin promotes mitochondrial integrity through AMPK‐signaling in Leber's hereditary optic neuropathy

FEBS Open Bio, EarlyView.
Metformin mediates mitochondrial quality control in Leber's hereditary optic neuropathy (LHON) fibroblasts carrying mtDNA mutations. At therapeutic levels, metformin activates AMPK signaling to restore mitochondrial dynamics by promoting fusion and restraining fission, while preserving mitochondrial mass, enhancing autophagy/mitophagy and biogenesis ...
Chatnapa Panusatid, Rapasviranda Soiyangsuk, Maneeluck Tanadjindarat, Chayanon Peerapittayamongkol   +3 more
wiley   +1 more source

Crystal structure and photophysical properties of (κ²‐(N,O)‐5,7‐dichloro‐2‐methyl‐8‐quinolinolate)di(pentafluorophenyl)borane: Experiment and density functional theory calculations [PDF]

Nguyen Minh Phuong, Nguyen Thac Huy, Nguyen Thuy Huong Nhi, Lê Thị Hồng Hải, Tran Ngọc Dung, Pham Van Thong, Nguyen Thi Xuyen, Hung Van Hoang, Nguyen Thi Mo, Nguyễn Thị Huế   +9 more
openalex   +1 more source

Rare-earth effect on the physical properties of Na$_{0.5}$Bi$_{0.5}$TiO$_3$ system: A Density Functional Theory investigation [PDF]

, 2020
Manal Benyoussef, H. Zaari, Jamal Belhadi, Youssef El Amraoui, H. Ez‐Zahraouy, Abdelilah Lahmar, M. El Marssi   +6 more
openalex   +1 more source

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

, 1999
B. Hammer, L. B. Hansen, J. Nørskov
semanticscholar   +1 more source

Engineering tandem VHHs to target different epitopes to enhance antibody‐dependent cell‐mediated cytotoxicity

FEBS Open Bio, EarlyView.
Tandem VHH targeting distinct EGFR epitopes were engineered into a monovalent bispecific antibody (7D12‐EGA1‐Fc) with more potent ADCC without increasing affinity to EGFR. Structural modeling of 7D12‐EGA1‐Fc showed cross‐linking of separate EGFR domains to enhance CD16a engagement on NK cells.
Yuqiang Xu, Hao Jiang, Limin Chen, Fulai Zhou, Ying Jin, Mark L. Chiu   +5 more
wiley   +1 more source

The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO₃ on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study

, 2022
Fabian M. Draber, J. Denninger, Peter C. Müller, Isabel Katja Sommerfeld, Manfred Martin   +4 more
openalex   +1 more source