<p>This calculation was carried out using Hyperchem Release 7.0 program package.</p
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
Frontiers molecular orbitals, HOMO, LUMO, energy gaps, ΔE and absolute hardness, η in eV for 14a inh...
A new scale of orbital radii is defined as the distance corresponding to the classical turning point...
<p>Frontier electron densities (FEDHOMO2) on major atoms of dimethoate molecular at the RHF/STO-3 le...
Molecular orbital distribution plots of HOMO and LUMO in the ground state of D9 analogue and donepez...
<p>Molecular orbital plots, showing HOMO-LUMO as obtained in the CAM-B3LYP/6-311+G(d) level of theor...
Research works related to investigate molecular electronic structures and thermodynamic stabilities ...
<p>The frontier molecular orbitals (FMOs) (HOMOs and LUMOs) of A1, A2 and A3 compounds.</p
Density-Functional Theory optimised coordinates for molecules from Thesis Chapter 6. Calculation det...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
Indexación: ScieloTwo medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
Frontiers molecular orbitals, HOMO, LUMO, energy gaps, ΔE and absolute hardness, η in eV for 14a inh...
A new scale of orbital radii is defined as the distance corresponding to the classical turning point...
<p>Frontier electron densities (FEDHOMO2) on major atoms of dimethoate molecular at the RHF/STO-3 le...
Molecular orbital distribution plots of HOMO and LUMO in the ground state of D9 analogue and donepez...
<p>Molecular orbital plots, showing HOMO-LUMO as obtained in the CAM-B3LYP/6-311+G(d) level of theor...
Research works related to investigate molecular electronic structures and thermodynamic stabilities ...
<p>The frontier molecular orbitals (FMOs) (HOMOs and LUMOs) of A1, A2 and A3 compounds.</p
Density-Functional Theory optimised coordinates for molecules from Thesis Chapter 6. Calculation det...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
Indexación: ScieloTwo medium-sized molecular systems X60 (X=C,N) were analyzed using Extended Hückel...
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties...
| openaire: EC/H2020/676580/EU//NoMaDData science and machine learning in materials science require ...
Frontiers molecular orbitals, HOMO, LUMO, energy gaps, ΔE and absolute hardness, η in eV for 14a inh...
A new scale of orbital radii is defined as the distance corresponding to the classical turning point...
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