Results 51 to 60 of about 11,852,044 (174)

Density-functional calculations of molecular electron affinities

Journal of the Brazilian Chemical Society, 1999
Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ).
Takahata Yuji, Chong Delano P.
doaj  

Atomic high-spin cobalt(II) center for highly selective electrochemical CO reduction to CH3OH

Nature Communications, 2023
In this work, via engineering the conformation of cobalt active center in cobalt phthalocyanine molecular catalyst, the catalytic efficiency of electrochemical carbon monoxide reduction to methanol can be dramatically tuned.
Jie Ding, Zhiming Wei, Fuhua Li, Jincheng Zhang, Qiao Zhang, Jing Zhou, Weijue Wang, Yuhang Liu, Zhen Zhang, Xiaozhi Su, Runze Yang, Wei Liu, Chenliang Su, Hong Bin Yang, Yanqiang Huang, Yueming Zhai, Bin Liu   +16 more
doaj   +1 more source

Theoretical Study on the Open-Shell Electronic Structure and Electron Conductivity of [18]Annulene as a Molecular Parallel Circuit Model

Nanomaterials, 2023
Herein, the electron conductivities of [18]annulene and its derivatives are theoretically examined as a molecular parallel circuit model consisting of two linear polyenes. Their electron conductivities are estimated by elastic scattering Green’s function
Naoka Amamizu, Mitsuhiro Nishida, Keisuke Sasaki, Ryohei Kishi, Yasutaka Kitagawa   +4 more
doaj   +1 more source

A new ambipolar copolymer for organic electronics

Journal of Information Display, 2018
The 5-(heptadecan-9-yl)dithieno[3,2-b:2′,3′-d]pyridine (NET) structure was designed as a new donor unit for copolymer synthesis. Benzothiadiazole (BT) was used as the electron acceptor unit.
Xinwei Wu, Cheng Sun, Hyeng gun Song, Yun-Hi Kim   +3 more
doaj   +1 more source

Estudo teórico sobre o efeito de substituintes na estrutura eletrônica de supermoléculas com múltiplas ligações de hidrogênio intermoleculares [PDF]

, 2013
Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Programa de Pós-Graduação em Química, Florianópolis, 2013Sistemas que se conectam através de múltiplas ligações de hidrogênio são a pedra angular ...
Lopez, Alfredo Henrique Duarte
core  

Understanding the Molecular Mechanism of the Rearrangement of Internal Nitronic Ester into Nitronorbornene in Light of the MEDT Study

Molecules, 2019
The characterization of the structure of nitronic esters and their rearrangement into nitronorbornene reactions has been analyzed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d)
Agnieszka Kącka-Zych
doaj   +1 more source

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations [PDF]

, 2022
Autodissociation in liquid water is one of the most important processes in various topics of physical chemistry, such as acid-base chemistry. Molecular simulations have elucidated most of the molecular mechanisms at the atomic level, yet quantitative ...
Tatsuya, Joutsuka
core   +2 more sources

Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin

Journal of Saudi Chemical Society, 2016
The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi, Ahmad Irfan, Salha Mana Aljubiri, Kamel Hussein Shaker   +3 more
doaj   +1 more source

Flavones’ and Flavonols’ Antiradical Structure–Activity Relationship—A Quantum Chemical Study

Antioxidants, 2020
Flavonoids are known for their antiradical capacity, and this ability is strongly structure-dependent. In this research, the activity of flavones and flavonols in a water solvent was studied with the density functional theory methods.
Maciej Spiegel, Tadeusz Andruniów, Zbigniew Sroka   +2 more
doaj   +1 more source

Exchange-correlation functionals from ab initio potentials [PDF]

, 2002
An accurate description of the exchange-correlation energy is central to density functional theory (DFT). In this thesis a series of exchange-correlation functionals are developed using new approaches based on exchange-correlation potentials and ...
Menconi, Giuseppina
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