Results 81 to 90 of about 1,676,625 (151)

BN- and B2N2-coronenes: Singlet and triplet state aromaticity, HOMO-LUMO and S0-T1 energy gap

BN/CC isosterism has emerged as a useful strategy for modulating chemical and physical properties of PAHs, which find applications in organic electronics.
Baranac-Stojanović, Marija
core   +1 more source

2,2'-Biphospholes: building blocks for tuning the HOMO-LUMO gap of π-systems using covalent bonding and metal coordination.

, 2011
International audiencenew angle: The insertion of a 2,2′-biphosphole subunit into π-conjugated systems offers a new way to control the HOMO-LUMO gap. Tuning of the dihedral angle (θ) between the two phosphorous heterocycles, either by metal coordination ...
Wang, Zisu, Muriel Hissler, Tondelier, Denis, Zuoyong Wang, Mathey, François, Yu, Liujian, Denis Tondelier, Chen, Hui, François Mathey, Zisu Wang, Hissler, Muriel, Wylliam Delaunay, Christophe Lescop, Lescop, Christophe, Zheng Duan, Geffroy, Bernard, Liujian Yu, Bernard Geffroy, Joly, Damien, Jin Li, Régis Réau, Duan, Zheng, Hui Chen, Wang, Zuoyong, Damien Joly, Réau, Régis, Delaunay, Wylliam, Li, Jin   +27 more
core   +1 more source

DEPENDENCE OF HOMO–LUMO GAP OF DNA BASE PAIR STEPS ON TWIST ANGLE: A DENSITY FUNCTIONAL APPROACH

, 2018
Electronic structure calculations of all 10 unique base pair (bp) steps have been calculated to study the interaction energies of the bp steps, density of states (DOS), projected density of states (pDOS) using the density functional theory (DFT).
Mukherjee, Sanchita,, Sanyal, Biplab,, BIPLAB SANYAL, SANCHITA MUKHERJEE, Samanta, Sudipta,, DEVANATHAN RAGHUNATHAN, Raghunathan, Devanathan,, SUDIPTA SAMANTA   +7 more
core   +1 more source

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. [PDF]

J Comput Chem, 2018
Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM.   +5 more
europepmc   +1 more source

Changes in the Electronic States of Low-Temperature Solid n-Tetradecane: Decrease in the HOMO-LUMO Gap. [PDF]

ACS Omega, 2017
Morisawa Y, Tachibana S, Ikehata A, Yang T, Ehara M, Ozaki Y.   +5 more
europepmc   +1 more source

Sequential Ag doping of Au₂₅ ^- atomically precise nanoclusters induces alternating positive and negative shifts of the HOMO-LUMO gap. [PDF]

Chem Sci
Fagan JW, Syed N, Wen W, Hernández HM, Muñoz-Castro A, Johnson CJ.   +5 more
europepmc   +1 more source

Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis

The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology.
James, Anna, Kaledin, Martina, Ross, Alexis R.   +2 more
core   +2 more sources

Accurate Prediction of HOMO-LUMO Gap Using DFT Functional and Application to Next-Generation Organic Telluro[n]Helicenes Materials. [PDF]

J Comput Chem
Kumar R, Kar R, Maity DK.
europepmc   +1 more source

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

The energies of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are important determinants of molecular reactivity and stability.
Kim, Mi-hyun, Mahmoudi, Omid
core   +1 more source

Effect of Molecular Structure on the B3LYP-Computed HOMO-LUMO Gap: A Structure -Property Relationship Using Atomic Signatures. [PDF]

ACS Omega
Mohamed A, Visco DP, Breimaier K, Bastidas DM.   +3 more
europepmc   +1 more source