Results 1 to 10 of about 166,181 (310)

150,000,000 DFT calculations on 2,300,000 compounds!

, 2013
The title of this post summarises the contents of a new molecular database: www.molecularspace.org and I picked up on it by following the post by Jan Jensen at www.compchemhighlights.org (a wonderful overlay journal that tracks recent interesting articles).
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Spectral Calculations with DFT

, 2018
Ataf Ali Altaf, Samia Kausar, Amin Badshah   +2 more
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DFT Calculations of Structure and IR Spectra of Gd₂@C₈₂ Endofullerenes. [PDF]

Molecules
Nechaev IV, Krisilov AV, Chernov VE, Holyavka MG.   +3 more
europepmc   +1 more source

Interface control, DFT calculation

Test of different interfaces, comparison with DFT ...
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CO Adsorption on Pd Nanoparticles: Assignment of Experimental C-O Vibrational Frequencies by DFT Calculations. [PDF]

J Phys Chem C Nanomater Interfaces
Yudanov IV, Laletina SS, Neyman KM.
europepmc   +1 more source

DFT calculations do not explain enantiospecific NMR responses in cross polarization. [PDF]

Nat Commun
Ketzel AF, Schattenberg CJ, Chevelkov V, Lange A, Sun H.   +4 more
europepmc   +1 more source

Study of Calcitriol Interaction with the Vitamin D Receptor Using DFT and TD-DFT Calculations. [PDF]

J Phys Chem B
Miranda VR, Morgon NH.
europepmc   +1 more source

Development of new quinoline-triazole based hybrids: synthesis, nano-encapsulation, DFT calculations, and evaluation of antidiabetic and antioxidant activity. [PDF]

RSC Adv
Elhalmoushy FM, Abd Al Moaty MN, Hegazy AS, Soliman SM, Sherif M, Ghareeb DA, Hagar M, Fouad MA.   +7 more
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Evaluation of the electronic, optical, thermoelectrical and magnetic properties of manganite perovskites <i>via</i> DFT calculations and critical exponent analysis. [PDF]

RSC Adv
Karoui L, Mabrouki AE, Mnasri T, Bajorek A, Smari M.   +4 more
europepmc   +1 more source

Thermodynamic and Kinetic Stability of Anthocyanidin: DFT and TD-DFT Calculation

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Asmaa B. El-Meligy, Ahmed M. El-Nahas, Ahmed H. Mangood, Kumi Yoshida, Nobuaki Koga   +4 more
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