IJMS | Free Full-Text | Chemical Bonding by the Chemical Orthogonal Space of Reactivity
Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants
DFT calculations on molecular structures, HOMO–LUMO study, reactivity descriptors and spectral analyses of newly synthesized diorganotin(IV) 2‐chloridophenylacetohydroxamate complexes - Choudhary - 2019 - Journal of Computational Chemistry - Wiley ...
6.6.1: Quantitative Measures of Hardness, Softness, and Acid-Base Interactions from a Hard Soft Acid-Base Principle Perspective Involve Orbital Energies and/or Apportioning Acid-Base Bonding in Terms of Electrostatic and Covalent Factors - Chemistry
The energy gap (E LUMO -E HOMO ), chemical reactivity parameters... | Download Table
The HOMO–LUMO energy gaps (Eg) and chemical hardness (η) of pentacene... | Download Scientific Diagram
HOMO, LUMO, gap, hardness, and softness of all compounds. | Download Scientific Diagram
Physical and bioactive properties of amide derivatives of L-isoleucine using theoretical calculation: drug-likeness, DFT and pharmacokinetics / Volume 2 No 1 (2022) / Articles - UNEC Journal of Engineering and Applied Sciences
Electronegativity and chemical hardness of elements under pressure | PNAS
HOMO-LUMO energy gap, electronegativity, electrophilicity, index and... | Download Table
LUMO (Molecular Orbital) - an overview | ScienceDirect Topics
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
The HOMO–LUMO energy gaps (Eg) and chemical hardness (η) of pentacene... | Download Scientific Diagram
Energies of HOMO and LUMO levels, energy gaps (E g ), chemical... | Download Scientific Diagram
![DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine)](https://html.scirp.org/file/1-7100291x9.png?20220818164625653 "DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine)")
DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine)
Computational Study on Interactions between CO<sub>2</sub> and (TiO<sub>2</sub>)<sub><i>n</i></sub> Clusters at Specific Sites
Computational study of frontier orbitals, moments, chemical reactivity and thermodynamic parameters of sildenafil
HOMO-LUMO energy gap, electronegativity, electrophilic index and... | Download Table
Molecules | Free Full-Text | Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties | SpringerLink
Computed HOMO–LUMO gap (HLG) and vertical chemical hardness of the... | Download Scientific Diagram
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(3H)-imine and its para-substituted derivatives: Solvent and ...
Energy of HOMO, LUMO and chemical hardness | Download Scientific Diagram
UNDERSTANDING THE STRUCTURE, SUBSTITUENT EFFECT, NATURAL BOND ANALYSIS AND AROMATICITY OF OSMABENZYNE: A DFT STUDY
HOMO-LUMO energy gap and chemical hardness as a function of cluster... | Download Scientific Diagram
Computed E HOMO , E LUMO , HOMO-LUMO gap (∆), chemical hardness (η),... | Download Scientific Diagram
HOMO and LUMO energies, electronic chemical potential µ, global... | Download Scientific Diagram
