Results 131 to 140 of about 297,991 (240)

Synthesis, crystal structure, DFT calculations, in-vitro and in-silico studies of novel chromone-isoxazoline conjugates as antibacterial and anti-inflammatory agents. [PDF]

Sci Rep
Bouzammit R, El Hachlafi N, El Fadili M, El Khabchi M, Kanzouai Y, Salghi R, Alanazi MM, Chalkha M, Pop AM, Gal E, Gaina LI, Al Houari G.   +11 more
europepmc   +1 more source

DFT calculations on aziridines within the supermolecule approach [PDF]

, 2012
Catak, Saron, D'hooghe, Matthias, De Kimpe, Norbert, Goossens, Hannelore, Stanković, Sonja, Van Speybroeck, Veronique, Waroquier, Michel   +6 more
core  

DFT Calculations: A Powerful Tool for Materials Design [PDF]

Journal of Phase Equilibria and Diffusion, 2014
Peter Rogl, Walter Wolf, Raimund Podloucky   +2 more
openaire   +3 more sources

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

, 2007
Laurent Pizzagalli, P. Beauchamp, Hannes Jónsson   +2 more
openalex   +2 more sources

Graphene to graphite: electronic changes within DFT calculations [PDF]

, 2009
A.Z. AlZahrani, G. P. Srivastava
openalex   +1 more source

Innovative Azo Disperse Dyes Containing a Hydrazide-Hydrazone Moiety: Design, DFT Calculations, Antimicrobial and Antibiofilm Activities, and Dyeing Performance on Polyester Fabrics. [PDF]

ACS Omega
Elgammal WE, Ali AA, Elhagali GAM, Ismail MA, Belal A, Albezrah NKA, Ali MAM, El-Tabakh MAM, Alrayyani MA, El-Gaby MSA.   +9 more
europepmc   +1 more source

Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations [PDF]

, 2009
Mithun Goswami, Pabitra K. Nayak, N. Periasamy, PK Madhu   +3 more
openalex   +1 more source

Visualization of the local dipole moment at the Si(111) surface using DFT calculations. [PDF]

Sci Rep
Sumiyoshi A, Yamasue K, Cho Y, Nakamura J.   +3 more
europepmc   +1 more source

Raman Spectroscopic Study and DFT Calculations on the Conformation of 5-azonia-spiro[4.4]nonane Cation in Crystal and Dimethyl Carbonate Solution

, 2007
Tetsuya Sukizaki, Shuhei Fukuda, Taishi Yamaguchi, Kenta Fujii, Ryo Kanzaki, Kazumi Chiba, Hideo Yamamoto, Yasuhiro Umebayashi, Shin‐ichi Ishiguro   +8 more
openalex   +2 more sources

Molecular Geometries and Electronic Structures of Methyl Pyropheophorbide-a and (Cationic) Tropolonyl Methyl Pyropheophorbides: DFT Calculation [PDF]

, 2009
Nari Kim, Sujin Kim, Jin Dong Kim, Do Sung Huh, Young Key Shim, Sang Joon Choe   +5 more
openalex   +1 more source