Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide
Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-
doping on the capability of a graphene-like BC 3 nano-sheet (Fe@ BC 3 NS) in detecting the …
doping on the capability of a graphene-like BC 3 nano-sheet (Fe@ BC 3 NS) in detecting the …
Electron acceptors as a powerful tool for the modulation of polythiophene electron structure
This work presents the synthesis of novel nitrated thiophene trimer and polymer. The
prepared materials exhibit good thermal and chemical stability. In comparison with …
prepared materials exhibit good thermal and chemical stability. In comparison with …
Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules
M Uhliar - Acta Chimica Slovaca, 2024 - sciendo.com
Atomic partial charges cannot be physically measured but they play a significant role in
many chemical theories and theoretical models. Therefore, they are, evaluated from …
many chemical theories and theoretical models. Therefore, they are, evaluated from …
Theoretical insight on model linear oligomers and their ring-fused analogs used in organic electronics
DM Cagardová, J Matúška, M Michalík… - Materials Today …, 2022 - Elsevier
Theoretical systematic study compares chemical and electronic structure of six series of
linear aromatic oligomers and their ring-fused analogs with various chain length of 5-and 6 …
linear aromatic oligomers and their ring-fused analogs with various chain length of 5-and 6 …
Pentafluorophenylphosphonic Acid as a New Building Block for Molecular Crystal Fabrication
SG Dutremez, X Dumail, S Mallet-Ladeira… - Crystal Growth & …, 2021 - ACS Publications
Molecular crystals have been prepared from pentafluorophenylphosphonic acid (4). These
include 2C6F5PO3H2· H2O (4· 4· H 2 O),[(C6F5PO3H–)(H3O+)]· C6F5PO3H2 (4· 4–· H 3 …
include 2C6F5PO3H2· H2O (4· 4· H 2 O),[(C6F5PO3H–)(H3O+)]· C6F5PO3H2 (4· 4–· H 3 …
Impact of molecular chain length on polarizabilities of model acenes and oligomers
M Uhliar, J Matúška, DM Cagardová - Acta Chimica Slovaca, 2022 - sciendo.com
A systematic quantum chemical study of model linear oligomers and their ring-fused
(condensed) analogues based on six-membered and five-membered aromatic units is …
(condensed) analogues based on six-membered and five-membered aromatic units is …