مكتبة

Item request has been placed!

Item request cannot be made.

Processing Request

Academic Journal

A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties

Authors : Chaima Jridi; Nour Elleuch; Jerome Lhoste

Subjects: X-ray diffraction; Hirshfeld surfaces; Vibrational spectroscopy

Source: Results in Chemistry, Vol 13, Iss , Pp 101921- (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant and antimicrobial activity of (E)-1-(2-substitutedbenzylidene)phthalazine derivatives

Authors : Surya Uthrapathy; Balasankar Thirunavukkarasu; Kodisundaram Paulrasu

Subjects: Phthalazine-derived Hydrazone; Hydrazone Tautomer; DFT

Source: Results in Chemistry, Vol 13, Iss , Pp 101958- (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study

Authors : Elahe Torabi; Amir Kazemi; Mohsen Tamtaji

Subjects: MOF-74; Bimetallic hydroxide; Supercapacitor

Source: Heliyon, Vol 11, Iss 1, Pp e41261- (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

DFT insights into the mechanical properties of NMs

Authors : Md. Aminul Islam; Nayem Hossain; Zahid Ahsan

Subjects: DFT; NMs; Elasticity

Source: Results in Surfaces and Interfaces, Vol 18, Iss , Pp 100417- (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Multiple Aliasing of Windowed Real-Valued Signal as a Cause of Accuracy Limitation of DFT Methods

Authors : Karel Hajek; Zdenek Kohl

Subjects: Aliasing; real-valued sinusoid; analytic sinusoid

Source: IEEE Access, Vol 13, Pp 6515-6526 (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Schiff Base Compounds Derived from 5-Methyl Salicylaldehyde as Turn-On Fluorescent Probes for Al 3+ Detection: Experimental and DFT Calculations

Authors : Huan-Qing Li; Shi-Hang Yang; Yun Li

Subjects: Schiff base; 5-methyl salicylaldehyde; Al 3+ fluorescent probe

Source: Molecules, Vol 30, Iss 5, p 1128 (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

DFT Study on Fused N -Heteroaromatic Frameworks: Stability, Aromaticity, and Energetic Insights from Five-Membered Fused Six-Membered N -Heteroaromatic Skeletons

Authors : Zujia Lu; Cong Li; Shaoqun Li

Subjects: energetic skeleton; DFT; wave function analysis

Source: Molecules, Vol 30, Iss 5, p 1101 (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Synthesis, biological evaluation, molecular docking, and DFT calculation of novel 4-(1H-indol-3-yl)-3-methyl-1-phenyl-1H-furo[2,3-c]pyrazole derivatives

Authors : Mahmoud Nassiri; Jaber Salehzadeh; Sahar Mohajeri

Subjects: Pyrazole; Indoles; Biological evaluation

Source: Results in Chemistry, Vol 14, Iss , Pp 102074- (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of 4′-(benzyloxy)-[1,1′-biphenyl]-3-carboxylic acid

Authors : M. Harish Kumar; M. Vinduvahini; H. T. Srinivasa

Subjects: crystal structure; hirshfeld surface; dft studies

Source: Acta Crystallographica Section E: Crystallographic Communications, Vol 81, Iss 3, Pp 208-213 (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

Academic Journal

Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe2MnAs1−xSix alloy using DFT and Monte Carlo simulation

Authors : Maen Gharaibeh; Amer Almahmoud; Ali Almahmoud

Subjects: Heusler alloy; Curie temperature; Monte Carlo simulation

Source: Scientific Reports, Vol 15, Iss 1, Pp 1-21 (2025)

تفاصيل العنوان

اقرأ أكثر حفظ في قائمتي

نتائج البحث

فلترة النتائج

A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties

Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant and antimicrobial activity of (E)-1-(2-substitutedbenzylidene)phthalazine derivatives

Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study

DFT insights into the mechanical properties of NMs

Multiple Aliasing of Windowed Real-Valued Signal as a Cause of Accuracy Limitation of DFT Methods

Schiff Base Compounds Derived from 5-Methyl Salicylaldehyde as Turn-On Fluorescent Probes for Al 3+ Detection: Experimental and DFT Calculations

DFT Study on Fused N -Heteroaromatic Frameworks: Stability, Aromaticity, and Energetic Insights from Five-Membered Fused Six-Membered N -Heteroaromatic Skeletons

Synthesis, biological evaluation, molecular docking, and DFT calculation of novel 4-(1H-indol-3-yl)-3-methyl-1-phenyl-1H-furo[2,3-c]pyrazole derivatives

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of 4′-(benzyloxy)-[1,1′-biphenyl]-3-carboxylic acid

Mechanical, structural, electronic, magnetic, and thermomagnetic properties of the full-Heusler Fe2MnAs1−xSix alloy using DFT and Monte Carlo simulation

اتصل بنا

اتبع