Results 91 to 100 of about 1,676,625 (151)

Exploring the Impact of the HOMO-LUMO Gap on Molecular Thermoelectric Properties: A Comparative Study of Conjugated Aromatic, Quinoidal, and Donor-Acceptor Core Systems. [PDF]

ACS Omega
Blankevoort N, Bastante P, Davidson RJ, Salthouse RJ, Daaoub AHS, Cea P, Solans SM, Batsanov AS, Sangtarash S, Bryce MR, Agrait N, Sadeghi H.   +11 more
europepmc   +1 more source

Computational investigation of the tunability of HOMO- LUMO levels and band gaps in conducting polymers

, 2019
Conducting polymers have received a lot of attention in various fields due to their tunable properties. Density functional theory (DFT) calculations were carried out to investigate the tunable nature of band gaps and HOMO and LUMO levels of polythiophene
Jayasundara, Saumya
core  

Quantum-Trained AI Enables Inverse Design of Organic Frontier Orbitals at Billion-Scale. [PDF]

Adv Sci (Weinh)
Ko Y, Kim SJ, Kim KC.
europepmc   +1 more source

First-principles investigation of the gas-sensing performance of Ti/Sn dual-functionalized carbon nano-onions for atmospheric gases: a DFT study. [PDF]

Nanoscale Adv
Ntui TN, Uket JO, John D, Bassey F, Adejoke Badeji A.   +4 more
europepmc   +1 more source

Fluorine-engineered thienyl-fused non-fullerene acceptors based on as-indacene for high-performance organic solar cells: a DFT study. [PDF]

RSC Adv
Kumar S, Singh A, Mishra M, Yadav A.
europepmc   +1 more source

BOS-TMC Data Set: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States. [PDF]

J Chem Inf Model
Garrison AG, Toney JW, Nikolaeva T, St Michel RG, Stein CJ, Kulik HJ.   +5 more
europepmc   +1 more source

Characterization and Theoretical Insights Into Coumarin-Based Sensitizers for Dye-Sensitized Solar Cells. [PDF]

Chemphyschem
Kumar A, Chaudhari A, Kumar S, Tripathi B, Mandal S, Kushwaha S.   +5 more
europepmc   +1 more source

Strategic modulation of heterocyclic donors in binaphthyl acrylonitrile-based hole transport materials for perovskite solar cells: a DFT and machine learning investigation. [PDF]

RSC Adv
Shafiq I, Irshad A, Javed M, Majeed S, Asghar MA, Ayari N, Chen K.   +6 more
europepmc   +1 more source

Molecular modeling characterization of cellulose and chitosan metal oxide hybrid interfaces. [PDF]

Sci Rep
Tiama TM, Ali IG, Samer AE, Gabriel MF, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

Design of Highly Sensitive NO₂ Gas Sensors Based on Boron Nitride and Aluminum Nitride Two-Dimensional Materials: A DFT-Based Study. [PDF]

Nanomaterials (Basel)
Al-Seady MA, Idan MH, Refaas AMA, Kahaly MU.   +3 more
europepmc   +1 more source