molecular density functional theory
Simulating the Infrared Spectrum and the Molecular Energy Spectrum of NaC 60 using Molecular Mechanics and Density Functional Theory Method Respectively
... molecule, sp 2 -like hybridization of molecular bonds and weak van der Waals intermolecular interaction result, in particular, in high stability towards isotropic deformation at high pressure. The phase ...
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DFT and Docking Studies on Anti Leukemia Activities of Selected Flavonoids
... by Density functional theory calculation and molecular docking ...the molecular descriptors and calculated binding affinity showed that higher value of PSA, higher molecular ...
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Non perturbative calculation of molecular magnetic properties within current density functional theory
... Hartree–Fock theory results, none of the DFT functionals provide an accuracy similar to that of CCSD or CCSD(T) theory; moreover, the inclusion of vibrational corrections worsened the agreement with ...
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Adsorption of vinazene molecule on graphene layer by computational approach
... organic molecular adsorption on the graphene layer can lead to bandgap opening (Chang et ...using Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to calculate the structural, ...
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Vol 3, No 6 (2014)
... Using density functional theory (DFT) at the OPBE/TZP level, the calculation of the geometric parameters of the molecular structures of M(II) (5656)macrotetracyclic complexes with a ...
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Non perturbative calculation of molecular magnetic properties within current density functional theory
... The individual data points used to calculate the errors and error distributions for shielding constants and magnetizabilities presented in the main manuscript are presented below.. PACS [r] ...
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Effect of an Indole containing Pseudopeptide on Behavioral Despair Models in Mice: Supporting by Molecular Docking and Density Functional Theory Calculations
... Aims: The study refers to application of a synthetic candidate containing an indole scaffold, 5f, in animal models of behavioral despair. Moreover, binding affinity and polarizability of 5f were calculated with ...
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Supercell convergence of charge transfer energies in pentacene molecular crystals from constrained DFT
... In molecular crystals, electrostatic screening effects and band formation can be significant in lowering the energy of CT states, enhancing their potential to effectively participate in ...constrained ...
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Conceptual DFT-based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
... from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the ...
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New Cerium(III) Complex Of Schiff Base (E)-N-Benzylidene-4-Methoxyaniline: Synthesis And Density Functional Theoretical Study Of Vibrational Spectra
... The molecular structure of the compound in the ground state (in vacuo) was optimized using density functional theory, The optimized geometrical parameters: bond length in Å, bond angles and ...
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Density functional theory molecular modelling and experimental particle kinetics for CO2-char gasification
... High-level molecular modelling techniques used to carry out comprehensive study of coal gasification reactions are often confronted with the complex nature of the large coal and char structures, which present ...
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Machine learning for the prediction of molecular dipole moments obtained by density functional theory
... the molecular DM by DFT methods was performed in a semiautomatic ...same theory level. The molecular DM values were extracted directly from the GAMESS ...optimized molecular structures and ...
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An Introduction to Computational Physics, Second Edition pdf
... highly correlated systems, 364 Hohenberg–Kohn theory, see density functional theory Hollerith, Herman, 5 homogeneous functions, 348 Hoover–Nos´e scheme, see molecular dynamics, constant [r] ...
402
(E) 2 {[(2 Aminophenyl)imino]methyl} 5 (benzyloxy)phenol and (Z) 3 benzyloxy 6 {[(5 chloro 2 hydroxyphenyl)amino]methylidene}cyclohexa 2,4 dien 1 one
... form. Density functional theory (DFT) calcula- tions on (II), carried out at the B3LYP/6-311+G(d) level, are compared with the experimentally determined molecular structure and confirm that ...
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Quantum Chemical Vibrational Study, Molecular Properties and HOMO-LUMO Energies of 2-Chlorophenylisothiocyanate via Density Functional Theory
... One of the objectives of the present investigation is to study the effect of the basis sets B3LYP/ CEP-121G levels on molecular polarizability of molecule using the Gaussian03W program. In this study, the ...
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Computational and Chemometrics study of molecular descriptors for butene derivates by Density functional theory (DFT)
... The global descriptors, chemical potential, chemical, hardness and chemical softness for all studied isomers are given in Table 3. Ionization energy is a fundamental descriptor of the chemical reactivity of atoms and ...
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Experimental and Quantum Chemical Studies of the Inhibition of Copper with Sodium Dodecyl Sulphate (SDS) in Acidic Medium
... using density functional theory (DFT) were si- mulated using “SPARTAN” 10 nI software ...occupied molecular orbital (HOMO), the lowest occupied mo- lecular orbital (LUMO), dipole moment ( μ ), ...
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Structural optimization of molecular clusters with density functional theory combined with basin hopping
... of molecular clusters is a challenging ...with density functional theory to enable the optimization of molecular clusters without the need for empirical force ...
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Fundamental gap of molecular crystals via constrained density functional theory
... the crystal needs to be removed from the calculated HOMO and LUMO energies in order to obtain the correct level alignment. This is necessary, since one needs to add to the DFT total energy of the charged system the ...
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Identification of Potent Inhibitors against Aurora Kinase A Using Molecular Docking and Molecular Dynamics Simulation Studies
... ligand docking, molecular dynamics simulation, binding free energy calculation, and density 101.. functional theory calculation.[r] ...
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