Results 101 to 110 of about 17,394 (151)

Tuning the Homo-Lumo Gap of Polycyclic Conjugated Molecules Using Benzo-Annelation Strategy

Slavko Radenković, Slađana Đorđević, Marijana Nikolendžić   +2 more
openalex   +1 more source

Symmetrical D-π-A-π-D indanone dyes: a new design for nonlinear optics and cyanide detection. [PDF]

Beilstein J Org Chem
Keleş E, Barsella A, Seferoğlu N, Seferoğlu Z, Aydıner B.   +4 more
europepmc   +1 more source

Molecular orbitals (HOMO and LUMO) and HOMO-LUMO energy gap of OMP and a few selected analogues (remaining values are presented in S2 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
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A Machine Learning-Guided Study of Structure-Reactivity Relationships in Diels-Alder Cycloadditions. [PDF]

J Org Chem
Mahdian A, Farshadfar K, Laasonen K.
europepmc   +1 more source

Transfer learning of GW Bethe-Salpeter equation excitation energies. [PDF]

Chem Sci
Baum D, Förster A, Visscher L.
europepmc   +1 more source

Energy Level Modulation of HOMO, LUMO, and Band‐Gap in Conjugated Polymers for Organic Photovoltaic Applications

, 2012
Bong‐Gi Kim, Xiao Ma, Chelsea Chen, Yutaka Ie, Elizabeth W. Coir, Hossein Hashemi, Yoshio Aso, Peter F. Green, John Kieffer, Jinsang Kim   +9 more
openalex   +2 more sources

Exploring the impact of substituents and π-conjugation on structural, optical and nonlinear optical studies in ferrocene-appended D-π-A and D-D'-π-A chromophores. [PDF]

Sci Rep
Chithra VS, Prabu S, Archana PPS, Palanisami N.   +3 more
europepmc   +1 more source

What a Difference a Water Molecule Makes-A Combined Experimental/Theoretical Study on 2,3,5-triphenyl-2<i>H</i>-tetrazol-3-ium Chloride Hydrate in Solution and the Solid-State. [PDF]

Molecules
Bechaieb R, El-Tohamy MF, AlRabiah H, Mostafa GAE, E Silva BP, Niazi M, Klein A.   +6 more
europepmc   +1 more source

Real-Space Constrained Density Functional Theory Investigation of Site-Specific, Interfacial Charge Recombination Dynamics Across the Au Nanoparticle/TiO₂ Heterojunction. [PDF]

J Phys Chem Lett
Glenna DM, Mora Perez C, Hermosillo E, Zhao H, Qian J.   +4 more
europepmc   +1 more source

Theoretical insights into the optoelectronic and charge-transfer characteristics of 5-(1H-1,2,4-triazol-1-yl)-2-thiophenecarboxylic acid. [PDF]

J Comput Aided Mol Des
Kebiroglu MH.
europepmc   +1 more source