<p>Frontier electron densities (FEDHOMO2) on major atoms of dimethoate molecular at the RHF/STO-3 level.</p
This dataset contains exchange-correlation energy densities in the gauge of the electrostatic potent...
<p>The molecular orientation is the same as bottom view in <a href="http://www.plosone.org/article/i...
Electron density within 2.5Å from the atomic model is shown at a contour level of 1σ above the mean....
<p>This calculation was carried out using Hyperchem Release 7.0 program package.</p
<p>The frontier molecular orbitals (FMOs) (HOMOs and LUMOs) of A1, A2 and A3 compounds.</p
<p>Black number is the FED<sup>2</sup><sub>HOMO</sub> + FED<sup>2</sup><sub>LUMO</sub> value, and bl...
The topology of molecular electron momentum densities (EMDs) of second and third row closed shell hy...
Molecular orbital distribution plots of HOMO and LUMO in the ground state of D9 analogue and donepez...
<p>The D2 loop is shown in stereo. (A) free PkAMA1 (molecule A). (B) PkAMA1-Fab R31C2 complex. The c...
This database contains electron densities represented in the def2-universal-JFIT atom centered basis...
Frontiers molecular orbitals, HOMO, LUMO, energy gaps, ΔE and absolute hardness, η in eV for 14a inh...
We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus u...
The average electron density in momentum space, viz.(γ), where γ(p) is the electron moment...
The theory of atoms in molecules defines an unambiguous partitioning of the three-dimensional electr...
<p>This was calculated in the early stages of model building, with valine built at position 80 for a...
This dataset contains exchange-correlation energy densities in the gauge of the electrostatic potent...
<p>The molecular orientation is the same as bottom view in <a href="http://www.plosone.org/article/i...
Electron density within 2.5Å from the atomic model is shown at a contour level of 1σ above the mean....
<p>This calculation was carried out using Hyperchem Release 7.0 program package.</p
<p>The frontier molecular orbitals (FMOs) (HOMOs and LUMOs) of A1, A2 and A3 compounds.</p
<p>Black number is the FED<sup>2</sup><sub>HOMO</sub> + FED<sup>2</sup><sub>LUMO</sub> value, and bl...
The topology of molecular electron momentum densities (EMDs) of second and third row closed shell hy...
Molecular orbital distribution plots of HOMO and LUMO in the ground state of D9 analogue and donepez...
<p>The D2 loop is shown in stereo. (A) free PkAMA1 (molecule A). (B) PkAMA1-Fab R31C2 complex. The c...
This database contains electron densities represented in the def2-universal-JFIT atom centered basis...
Frontiers molecular orbitals, HOMO, LUMO, energy gaps, ΔE and absolute hardness, η in eV for 14a inh...
We calculated valence-electron vertical ionization potentials (VIPs) of nine small molecules, plus u...
The average electron density in momentum space, viz.(γ), where γ(p) is the electron moment...
The theory of atoms in molecules defines an unambiguous partitioning of the three-dimensional electr...
<p>This was calculated in the early stages of model building, with valine built at position 80 for a...
This dataset contains exchange-correlation energy densities in the gauge of the electrostatic potent...
<p>The molecular orientation is the same as bottom view in <a href="http://www.plosone.org/article/i...
Electron density within 2.5Å from the atomic model is shown at a contour level of 1σ above the mean....
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