Molecular Electronics: Insight from First-Principles Transport Simulations
CHIMIA, 2010 Conduction properties of nanoscale contacts can be studied using first-principles simulations. Such calculations give insight into details behind the conductance that is not readily available in experiments.
Magnus Paulsson +2 more
doaj +1 more source
Density-Corrected Density Functional Theory for Molecular Properties
Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917) +1 more
core +1 more source
High quality electron densities as a tool in Kohn-Sham theory [PDF]
, 2004 In this thesis high quality electron densities are used to provide insight into density functional theory (DFT) and to improve the quality of DFT calculations.
Allen, Mark J., Allen, Mark J
core
Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding [PDF]
The Journal of Chemical Physics, 2012 In this article, we present a consistent derivation of a density functional theory (DFT) based embedding method which encompasses wave-function theory-in-DFT (WFT-in-DFT) and the DFT-based subsystem formulation of response theory (DFT-in-DFT) by Neugebauer [J. Neugebauer, J. Chem. Phys. 131, 084104 (2009)10.1063/1.3212883] as special cases.
Höfener, Sebastian +2 more
openaire +2 more sources
Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications
EntropyInformation-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
doaj +1 more source
BMC ChemistryHybridization of spirooxindole with different pharmacophores such as triazole and heterocycle such as thiophene and furan moiety was achieved by the [3 + 2] cycloaddition (32CA) reaction approach. Structural investigations of the compounds 4a and 4b were
Abdulmajeed Abdullah Alayyaf +7 more
doaj +1 more source
Protein-ligand binding affinities from large-scale quantum mechanical simulations
, 2012 The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J.
core +1 more source
BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones
Molecules, 2017 The 2-Aza-Cope rearrangement of γ-alkenyl nitrones is a rare example of the neutral thermal 2-aza-Cope process that usually takes place with cationic species.
Pedro Merino +3 more
doaj +1 more source
Substitution Effects on the Optoelectronic Properties of Coumarin Derivatives
Applied Sciences, 2019 Coumarin derivatives have gathered major attention largely due to their versatile utility in a wide range of applications. In this framework, we report a comparative computational investigation on the optoelectronic properties of 3-phenylcoumarin and 3 ...
Amit Kumar +5 more
doaj +1 more source
Multi-scale modelling of III-nitrides: from dislocations to the electronic structure [PDF]
, 2009 Gallium nitride and its alloys are direct band gap semiconductors with a wide variety of applications. Of particular importance are light emitting diodes and laser diodes. Due to the lack of suitable lattice-matched substrates, epitaxial layers contain a
core +2 more sources