Results 181 to 190 of about 297,991 (240)

Influence of hydrogen on the elastic properties and dislocation behavior in Fe-Cr and Fe-Ni alloys by DFT calculations. [PDF]

Sci Rep
Shi Y, Yu X, Chen C, Yu H.
europepmc   +1 more source

Design, spectroscopic analysis, DFT calculations, adsorption evaluation, molecular docking, comprehensive in silico and in vitro bioactivity studies of thiocarbohydrazide grafted dialdehyde cellulose nanobiosorbent. [PDF]

Sci Rep
Akl MA, Mostafa AG, El-Zeny AS, El-Gharkawy ERH.   +3 more
europepmc   +1 more source

Schiff Base Compounds Derived from 5-Methyl Salicylaldehyde as Turn-On Fluorescent Probes for Al³⁺ Detection: Experimental and DFT Calculations. [PDF]

Molecules
Li HQ, Yang SH, Li Y, Ye WX, Liao ZY, Lu JQ, Wang ZY.   +6 more
europepmc   +1 more source

Complexes of Hydrogen Peroxide, the Simplest Chiral Molecule, with L- and D-Serine Enantiomers and Their Clusters: MP2 and DFT Calculations. [PDF]

Molecules
Borisov YA, Kiselev SS, Budnik MI, Snegur LV.   +3 more
europepmc   +1 more source

Activation Mechanism of Fe²⁺ in Pyrrhotite Flotation: Microflotation and DFT Calculations. [PDF]

Molecules
Song Q, Tong X, Dai P, Xie X, Xie R, Fan P, Ma Y, Chen H.   +7 more
europepmc   +1 more source

Revealing the structure-activity relationship of Pt₁/CeO₂ with ¹⁷O solid-state NMR spectroscopy and DFT calculations. [PDF]

Nat Commun
Wen Y, Wang F, Zhu J, Wen Q, Xia X, Wen J, Deng C, Du JH, Ke X, Zhang Z, Guan H, Nie L, Wang M, Hou W, Li W, Tang W, Ding W, Chen J, Peng L.   +18 more
europepmc   +1 more source

Atmospheric Chemistry of Chloroprene Initiated by OH Radicals: Combined Ab Initio/DFT Calculations and Kinetics Analysis. [PDF]

J Phys Chem A
Arathala P, Musah RA.
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Zeolites as Solid Solvents: Explaining the Chloromethane Hydrolysis over Metal-Exchanged Zeolite Y by DFT Calculations. [PDF]

ACS Omega
Rosenbach N, Fernandes DR, Mota CJA.
europepmc   +1 more source

First Examples of s-Metal Complexes with Subporphyrazine and Its Phenylene-Annulated Derivatives: DFT Calculations. [PDF]

Int J Mol Sci
Chachkov DV, Mikhailov OV, Girichev GV.
europepmc   +1 more source

New thiophene derivatives: chemoselective synthesis, antitumor effectiveness, structural characterization, DFT calculations, Hirshfeld surface, and Fukui function analysis. [PDF]

BMC Chem
Bin Muhsinah A, Alharbi MM, Kheder NA, Soliman SM, Ghabbour HA, Mahmoud NS, Elhaty IA, Mabkhot YN.   +7 more
europepmc   +1 more source