Results 41 to 50 of about 17,394 (151)

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects [PDF]

, 2020
Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian, Ahmad Reza Oliaey, Farhad Hatamjafari   +4 more
openalex   +2 more sources

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

AIP Advances
This study investigated the adsorption characteristics of toxic gases such as CO, H2S, SO2, NH3, and NOx (x = 1,2) on Mg-MOF-74 using the framework of density functional theory as implemented in the Gaussian-09 and Quantum ESPRESSO suites of the programs.
Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha   +3 more
doaj   +1 more source

Speculative analysis on the electronic structure, IR assignments and molecular docking of N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide, an anti-amoebic agent

Heliyon, 2020
An exhaustive quantum mechanical calculations on a pharmaceutically critical molecule N-{4-[(4-amino-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)sulfonyl]phenyl}acetamide have been investigated through the B3LYP/6-31G∗∗ Density Functional and HF/6-31G ...
Bindesh Kumar Shukla, Umesh Yadava
doaj   +1 more source

Terthiophene on Au(111): A scanning tunneling microscopy and spectroscopy study

Beilstein Journal of Nanotechnology, 2011
Terthiophene (3T) molecules adsorbed on herringbone (HB) reconstructed Au(111) surfaces in the low coverage regime were investigated by means of low-temperature scanning tunneling microscopy (STM) and spectroscopy (STS) under ultra-high vacuum conditions.
Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, Elena Mena-Osteritz, Peter Bäuerle, Paul Ziemann   +5 more
doaj   +1 more source

Transport in a fullerene terminated aromatic molecular device

Journal of Science: Advanced Materials and Devices, 2018
In this work, we propose fullerene molecule C20 as an anchor to fabricate a robust aromatic molecular junction. The electron transport properties of this fullerene terminated aromatic molecular device at zero bias and finite bias voltage are investigated
Rupan Preet Kaur, Derick Engles
doaj   +1 more source

Spectral, DFT studies, molecular docking and antibacterial activity of Schiff base derived from furan-2-carbaldehyde and their metal (II) complexes

Journal of the Turkish Chemical Society, Section A: Chemistry, 2020
Metal (II) complexes of Cobalt(II) (1), Copper(II) (2), Nickel(II) (3), and Zinc(II) (4) with Schiff base ligand derived from furan-2-carbaldehyde were synthesized and elucidated by IR, electronic, mass, 1H NMR, magnetic susceptibility measurements ...
Manjuraj T, Yuvaraj TCM, Jayanna N D, Shreedhara S H, Sarvajith M S.   +4 more
doaj   +1 more source

3D Computer Vision Models Predict DFT-Level HOMO-LUMO Gap Energies from Force-Field-Optimized Geometries [PDF]

, 2021
Michael Maser, Sarah E. Reisman
openalex   +2 more sources

Investigation on Structural, Relative Stable, and Electronic Properties of Binary AlnLin (n = 2 – 12) Clusters through Density Functional Theory

Medžiagotyra, 2019
In the present research, the structural, the relative stable, and the electronic properties of AlnLin (n = 2 – 12) clusters were investigated by density functional theory (DFT).
Lei SHI, Zhiqiang ZHOU, Tao QU, Dachun LIU, Xiumin CHEN, BaoQiang XU, Bin YANG, Yongnian DAI   +7 more
doaj   +1 more source

Comparative analysis of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX+2]λ and [CuX-Ag-Au]λ nanoalloy clusters (λ = 0, ± 1; X = 1 − 13): a DFT approach

Scientific Reports
A comparative study of geometry, relative stabilities, optoelectronic and thermochemical properties of [CuX-Ag-Au] λ and [CuX+2] λ (λ = 0, ± 1; X = 1 − 13) nanoalloy clusters is performed by using density functional theory (DFT) technique.
Shayeri Das, Prabhat Ranjan, Tanmoy Chakraborty   +2 more
doaj   +1 more source

Bonded Excimer in Stacked Cytosines: A Semiclassical Simulation Study

International Journal of Photoenergy, 2015
The formation of a covalent bond between two stacked cytosines, one of which is excited by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The results show that a bonded excimer is created, which sharply lowers the energy gap
Weifeng Wu, Shuai Yuan, Jiajie She, Yusheng Dou, Roland E. Allen   +4 more
doaj   +1 more source