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
Absolute electronegativity and hardness correlated with molecular orbital theory
Energy (eV) of HOMO, LUMO, Gap, hardness and softness of all compounds | Download Table
Table 2 from Primary amine-based palladium(II) complexes as catalysts for Suzuki-Miyaura reaction: Experimental and theoretical investigations on the effects of substituents on nitrogen atom | Semantic Scholar
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
IJMS | Free Full-Text | Chemical Bonding by the Chemical Orthogonal Space of Reactivity
Computational Study on Interactions between CO<sub>2</sub> and (TiO<sub>2</sub>)<sub><i>n</i></sub> Clusters at Specific Sites
HOMO, LUMO, Kubo gap, global electronegativity, global hardness and... | Download Table
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DFT Studies on Molecular Structure, Thermodynamics Parameters, HOMO-LUMO and Spectral Analysis of Pharmaceuticals Compound Quinoline (Benzo[b]Pyridine)
![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 ...](https://journals.sagepub.com/cms/10.1177/1747519820932091/asset/images/large/10.1177_1747519820932091-img1.jpeg "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 ...")
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 ...
Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution
Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants
A DFT study of synthetic drug topiroxostat: MEP, HOMO, LUMO | Semantic Scholar
MOLECULAR STRUCTURE, NBO AND HOMO-LUMO ANALYSIS OF QUERCETIN ON SINGLE LAYER GRAPHENE BY DENSITY FUNCTIONAL THEORY
Molecular Docking, Pharmacokinetic, and DFT Calculation of Naproxen and its Degradants
HOMO and LUMO - Wikipedia
A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties | SpringerLink
HOMO and LUMO energy, band gap, chemical potential, softness and... | Download Scientific Diagram
IJMS | Free Full-Text | Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides
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 ...
Table 3 from Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution | Semantic Scholar
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
