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Advanced Search Results For "DENSITY functional theory"

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 "DENSITY functional theory"
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Performance of Screened-Exchange Functionals for Band Gaps and Lattice Constants of Crystals.

Publication Type: Academic Journal

Source(s): Journal of chemical theory and computation [J Chem Theory Comput] 2023 Jan 10; Vol. 19 (1), pp. 311-323. Date of Electronic Publication: 2022 Dec 15.

Abstract: Kohn-Sham density functional theory is the most widely used method for electronic structure calculations of solid-state systems. The screened-exchange functionals developed following the influential work of Scuseria and co-workers in 2003-2006 have sig...

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Efficient and tunable enhancement of NLO performance for indaceno-based donor moiety in A-π-D-π-D-π-A type first DSSC design by end-capped acceptors.

Publication Type: Academic Journal

Source(s): Journal of molecular modeling [J Mol Model] 2022 Dec 09; Vol. 29 (1), pp. 4. Date of Electronic Publication: 2022 Dec 09.

Abstract: Background: The organic dyes with non-fullerene acceptors (NFAs) have aided in the creation of competitive organic solar cells (OSCs) with long-term sustainability. A series of NFA dyes (IDIC-R1-IDIC-R9) have been designed by varying the end-capped flu...

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Room-Temperature-Observable Interconversion Between Si(IV) and Si(II) via Reversible Intramolecular Insertion Into an Aromatic C-C Bond.

Publication Type: Academic Journal

Source(s): Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2022 Dec 09; Vol. 28 (69), pp. e202202330. Date of Electronic Publication: 2022 Oct 19.

Abstract: An easily isolable silacycloheptatriene (silepin) 1 b was synthesized from the reaction of a N-heterocyclic imino (IPrN) substituted tribromosilane IPrNSiBr 3 with the sterically congested bis(trimethylsilyl)triisopropylsilyl silanide KSi(TMS) 2 Si( i ...

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Photoredox catalysis leading to triazolo-quinoxalinones at room temperature: selectivity of the rate determining step.

Publication Type: Academic Journal

Source(s): Organic & biomolecular chemistry [Org Biomol Chem] 2022 Dec 07; Vol. 20 (47), pp. 9330-9336. Date of Electronic Publication: 2022 Dec 07.

Abstract: The interest in the fusion product of quinoxalinone skeletons and 1,2,3-triazole units has greatly increased in recent years since they are known to be agonists of G-protein-coupled Niacin receptor 109A and inhibitors of the benzodiazepine and adenosin...

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Grafting of Anionic Decahydro- Closo -Decaborate Clusters on Keggin and Dawson-Type Polyoxometalates: Syntheses, Studies in Solution, DFT Calculations and Electrochemical Properties.

Publication Type: Academic Journal

Source(s): Molecules (Basel, Switzerland) [Molecules] 2022 Nov 08; Vol. 27 (22). Date of Electronic Publication: 2022 Nov 08.

Abstract: Herein we report the synthesis of a new class of compounds associating Keggin and Dawson-type Polyoxometalates (POMs) with a derivative of the anionic decahydro- closo -decaborate cluster [B 10 H 10 ] 2- through aminopropylsilyl ligand (APTES) acting a...

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Influence of LiTaO 3 (0001) and KTaO 3 (001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations.

Publication Type: Academic Journal

Source(s): Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2022 Dec 16; Vol. 23 (24), pp. e202200317. Date of Electronic Publication: 2022 Sep 20.

Abstract: In this research, the adsorption of styrene and styrene oxide, both biomass derivatives, on KTaO 3 (001) and LiTaO 3 (0001) perovskite-like structures was studied from a theoretical point of view. The study was carried out using density functional theo...

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UV-vis and ECD spectroelectrochemistry of atropisomeric naphthalenediimide derivative.

Publication Type: Academic Journal

Source(s): Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy [Spectrochim Acta A Mol Biomol Spectrosc] 2023 Mar 05; Vol. 288, pp. 122089. Date of Electronic Publication: 2022 Nov 10.

Abstract: The UV-vis and ECD spectroelectrochemistry (SEC) of a chiral binaphthalenylamine derivative of the N-butyl naphthalenediimide (NDIB-NH 2 ) enantiomers were applied to measure UV-vis and ECD spectra of NDIB-NH 2 radicals and dianion formed in the reduct...

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Efficient implementation of time-dependent auxiliary density functional theory.

Publication Type: Academic Journal

Source(s): The Journal of chemical physics [J Chem Phys] 2023 Jan 14; Vol. 158 (2), pp. 024108.

Abstract: The random phase approximation of time-dependent auxiliary density functional theory (TDADFT) is rederived from auxiliary density perturbation theory. Our exhaustive validation of TDADFT reveals an upshift of the excitation energies by ∼0.1 eV with res...

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Effect of the Thermal Fluctuations of the Photophysics of GC and CG DNA Steps: A Computational Dynamical Study.

Publication Type: Academic Journal

Source(s): The journal of physical chemistry. B [J Phys Chem B] 2022 Dec 22; Vol. 126 (50), pp. 10608-10621. Date of Electronic Publication: 2022 Dec 12.

Abstract: Here we refine and assess two computational procedures aimed to include the effect of thermal fluctuations on the electronic spectra and the ultrafast excited state dynamics of multichromophore systems, focusing on DNA duplexes. Our approach is based o...

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A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes.

Publication Type: Academic Journal

Source(s): International journal of molecular sciences [Int J Mol Sci] 2022 Dec 12; Vol. 23 (24). Date of Electronic Publication: 2022 Dec 12.

Abstract: There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (DLP...

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