Results 51 to 60 of about 1,676,625 (151)

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

Computational study of the energy gap of benzenoid hydrocarbons through topological descriptors [PDF]

, 2023
LAUREA MAGISTRALELa comprensione del legame tra le caratteristiche topologiche e le proprietà elettroniche dei materiali è di primaria importanza. In questa Tesi, l’analisi è focalizzata sul gap HOMO-LUMO di idrocarburi benzenoidi aromatici, che sono ...
D'Ausilio, Noemi Carol
core  

IR spectroscopic study, HOMO-LUMO, NBO analysis, and some calculations on H2O, H2S, H2Se and H2Te by density functional method [PDF]

شیمی کاربردی روز, 2013
In this investigation, IR spectroscopy, HOMO-LUMO analysis, NBO analysis, polarity determination, bond length, bond angle, natural charge of atoms, hardness, Softness, electrophilicity index and chemical potential from H2O to H2Te are calculated.
Leile Rahimi ahar, Zohreh Rahimi ahar, Lida Asadi   +2 more
doaj   +1 more source

Toward the Synthetic Control of the HOMO−LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

, 2016
Computational methods based on density functional theory have been applied to address the design of tailored HOMO−LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe−(L)−FeCp*] system, where two ferrocenyl units are linked through the ...
Cesar Morales-Verdejo (2302126), Juan Manuel Manríquez (2302123), Alvaro Muñoz-Castro (1301031), Ramiro Arratia-Pérez (1524499), Desmond Mac-Leod Carey (2302120), Ivonne Chávez (2302117)   +5 more
core   +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

HOMO–LUMO Gaps of Homogeneous Polycyclic Aromatic Hydrocarbon Clusters

, 2019
Recent UV–visible absorption spectral analyses of a series of flame-formed carbon nanoparticles show that these particles exhibit behaviors that can be closely described by the quantum confinement effect (Liu, C.; et al. Proc. Natl. Acad. Sci. 2019, 116,
Dongping Chen (308711), Hai Wang (310051)   +1 more
core   +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

Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations

, 2010
Computational methods based on density functional theory have been applied to address the design of tailored HOMO-LUMO gap bimetallic complexes. We focus our attention on the [Cp*Fe-(L)-FeCp*] system, where two ferrocenyl units are linked through the ...
Munoz Castro, Alvaro, Chavez, Ivonne, Mac Leod Carey, Desmond, Arratia Perez, Ramiro, Manuel Mariquez, Juan, Morales Verdejo, Cesar   +5 more
core   +1 more source