Results 121 to 130 of about 297,991 (240)

Bridging Between Japan-Originated Inorganic Chemistry Theories and the Latest DFT Calculations. [PDF]

Molecules
Akitsu T.
europepmc   +1 more source

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

INTERNATIONAL JOURNAL OF ADVANCED SCIENTIFIC AND TECHNICAL RESEARCH, 2018
Nobuaki Koga, Asmaa B. El-Meligy, Ahmed M. El-Nahas, Kumi Yoshida, Ahmed H. Mangood   +4 more
openaire   +1 more source

Experimental study of the vibrational spectra of (CH₃)₃GeBr supported by DFT calculations [PDF]

, 2008
María Lorena Roldán, Silvia Antonia Brandán, A. Ben Altabef   +2 more
openalex   +1 more source

Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations [PDF]

, 2008
Anders Ø. Madsen, Bartolomeo Civalleri, Fabien Pascale, Roberto Dovesi, Sine Larsen   +4 more
openalex   +1 more source

Electrochemical and Optical Experiments and DFT Calculations of 1,4,6,8-Tetrakis((<i>E</i>)-2-(thiophen-2-yl)vinyl)azulene. [PDF]

Molecules
Musina Borsaru C, Brotea AG, Cristea M, Stanciu G, Stefaniu A, Ungureanu EM.   +5 more
europepmc   +1 more source

DFT Calculation on 76 Polychlorophenazines: Their Thermodynamic Function and Implication of Cl Substituted Position [PDF]

, 2008
Hongxia Yu, Hui Liu, Zunyao Wang, Liansheng Wang   +3 more
openalex   +1 more source

Photophysical behaviour, solvatochromism, and silver nanoparticle-induced superquenching of (E, E)-2,5-Bis(3,4,5-trimethoxystyryl) pyrazine with DFT calculations. [PDF]

Sci Rep
Okba EA, Hanafi YM, Fayed TA, Sakr MAS, El-Daly SA.   +4 more
europepmc   +1 more source

Study of the Lithium Cation-Ferrocene Interaction by DFT Calculations: an In-Depth Analysis of the Existence of a Planetary System [PDF]

, 2008
Jesús Rodríguez‐Otero, Enrique M. Cabaleiro‐Lago, Ángeles Peña‐Gallego, M. Merced Montero‐Campillo   +3 more
openalex   +1 more source

The Air Stability of Sodium Layered Oxide NaTMO₂ (100) Surface Investigated via DFT Calculations. [PDF]

Nanomaterials (Basel)
Li H, Xue Q, Li S, Wang X, Hou Y, Sun C, Wang C, Sheng G, Sheng P, Bai H, Xu L, Qian Y.   +11 more
europepmc   +1 more source

Characterization and Modeling of Electroless Deposition Process using DFT Calculation [PDF]

, 2009
Takayuki Homma, Masahiro Kunimoto, Akira Mieno, Hiromi Nakai   +3 more
openalex   +1 more source