Results 81 to 90 of about 17,394 (151)

Predicting electronic properties of molecules: a stacking ensemble model for HOMO and LUMO energy estimation. [PDF]

RSC Adv
Mahmoudi O, Kim MH.
europepmc   +1 more source

Subshell Stability in Superatomic Clusters and the Formation of Stable Magnetic Motifs. [PDF]

J Phys Chem A
Kumar D, Reber AC, Khanna SN.
europepmc   +1 more source

Free energies (Hartree) (a), dipole moments (Debye) (b), chemical softness (c), and HOMO-LUMO gaps (d) of OMP and a few selected analogues (remaining values are presented in S3 Fig in

Mahmudul Hasan (750862), Md. Ifteker Hossain (20485251), Noimul Hasan Siddiquee (19162744), Ezaz Ahmed (8518872), Md Walid Hossain Talukder (21594523), Md Rahamatolla (21594526), Tasrin Nahar (21594529), Popy Rani Paul (21594532), Mahmudul Hassan Suhag (14824168), Monir Uzzaman (5985563)   +9 more
openalex   +1 more source

Facile insertion of ethylene into a group 14 element-carbon bond: effects of the HOMO–LUMO energy gap on reactivity

, 2018
Ting Yi Lai, Jing‐Dong Guo, James C. Fettinger, Shigeru Nagase, Philip P. Power   +4 more
openalex   +2 more sources

Theoretical insights of silicene doped with transition metals as C - reactive protein biosensors for cardiac vascular applications using density functional theory. [PDF]

RSC Adv
Devi P K, T A, Singh KK, Gaidhane VH, Sood N.   +4 more
europepmc   +1 more source

Which <i>ab initio</i> calculation methods describe the charge transfer in ionic liquid vapors? Case study on EMIM-OTF reveals the frontier orbitals and the ionization threshold. [PDF]

RSC Adv
Kuusik I, Kivimäki A, Kisand V.
europepmc   +1 more source

Quantum Chemical Properties of Fluorouracil/XZn₁₁O₁₂ (X = Zn, Cu, Fe, Ni) Nanocomplexes and Interactions with Human Serum Albumin. [PDF]

ChemistryOpen
Kshetri MB, Sharma N, Khanal K, Ghimire MP, Lamichhane TR.   +4 more
europepmc   +1 more source

An Azulene‐Fused Tetracene Diimide with a Small HOMO–LUMO Gap [PDF]

, 2016
Taro Koide, Moritaka Takesue, Toshihiro Murafuji, Koichiro Satomi, Yasutaka Suzuki, Jun Kawamata, Kengo Terai, Mitsuharu Suzuki, Hiroko Yamada, Yoshihito Shiota, Kazunari Yoshizawa, Fumito Tani   +11 more
openalex   +1 more source

Structural evolution and stabilities of (CuIn) _n Te₂ and ((CuIn) _n Te₂)^- (n = 1-8) clusters via DFT study. [PDF]

RSC Adv
Gerezgiher KG, Taklu BW, Berhe TA, Hagos TM, Zeweldi HW.   +4 more
europepmc   +1 more source

Modeling and experimental analyses for Chitosan/Zinc oxide nanocomposite. [PDF]

Sci Rep
Elhaes H, Amin KS, El Desouky FG, Ibrahim MA.   +3 more
europepmc   +1 more source