Results 241 to 250 of about 22,644 (262)

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

Physical Chemistry Chemical Physics, 2015
We present an atomic decomposition of the molecular energy, reaction force and reaction flux, which is based on Bader's atoms-in-molecules theory.
Inostroza-Rivera, R., Yahia-Ouahmed, Meziane, Tognetti, Vincent, Joubert, Laurent, Herrera, B., Toro-Labbé, A.   +5 more
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DFT and conceptual-DFT assessment on selective tertiary amine functionalized calix[4]arene-anion interaction

Computational and Theoretical Chemistry, 2017
Abstract In this paper, previously reported selectivity of a tetraamine-substituted calix[4]arene receptor (CX4) towards four biologically and environmentally relevant anions has been tried to be supported by two separate computational studies, of which the former is based on thermodynamical approach and the second is on the calculation of reactivity
SAYIN, SERKAN, DEMİR, SERKAN, ENGİN, MEHMET SONER, ÇAY, SEYDAHMET, Eymur, Serkan, Koseoglu, Tugba Sardohan   +5 more
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Structure–activity relations of 2-(methylthio)benzimidazole by FTIR, FT-Raman, NMR, DFT and conceptual DFT methods

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
The vibrational fundamental modes of 2-(methylthio)benzimidazole (2MTBI) have been analysed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimised geometry by B3LYP with 6-31G(∗∗), 6-311++G(∗∗) and cc-pVTZ basis sets and giving energies, harmonic vibrational frequencies,
V, Arjunan, Arushma, Raj, P, Ravindran, S, Mohan   +3 more
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Biological Activity and Toxicity: A Conceptual DFT Approach

2012
Quantitative structure-activity relationship (QSAR) models are generated for biological activity and toxicity in terms of global and local reactivity descriptors within a conceptual density functional theory framework. Possible anticancer activity of two new metal-borane clusters is analyzed.
Arindam Chakraborty, Sudip Pan, Pratim K. Chattaraj   +2 more
openaire   +1 more source

A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

Chemistry – A European Journal, 2007
AbstractConceptual DFT aims at describing the properties of molecules in interactions by using chemical reactivity descriptors. Herein, the redox behaviour of a given species, as quantified by the redox potential, is linked to DFT‐based descriptors.
Moens, Jan, Geerlings, Paul, Roos, Goedele   +2 more
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ChemInform Abstract: Conceptual DFT: Chemistry from the Linear Response Function

ChemInform, 2014
AbstractReview: 113 refs.
Paul Geerlings, Stijn Fias, Zino Boisdenghien, Frank De Proft   +3 more
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Atomic Reactivity Descriptors from Conceptual DFT under Isotropic Pressure

2022
Since its conception, the field of Conceptual Density Functional Theory has aimed at giving rigorous definitions to chemical concepts and identifying useful response functions. Next to the traditional expansion in N and v, extensions to this framework are at stake in recent years by including external perturbations.
Eeckhoudt, Jochen, Alonso Giner, Mercedes, Bettens, Tom, De Proft, Frank, Geerlings, Paul, Chen, Bo, Cammi, Roberto   +6 more
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Phenylthiolate-diironhexacarbonyl complexes: a comparative conceptual DFT and electrochemical study

Transition Metal Chemistry, 2016
The electrocatalytic reduction of acetic acid by the previously studied [(μ-biphenyl-2,2′-dithiolato)2Fe2(CO)6] (1), has been explored. Complex 1 generates hydrogen at −2.53 V versus Fc/Fc+. Comparatively, the overpotential for the reduction of protons to hydrogen by 1 (1.07 V vs Fc/Fc+) is higher by 270 mV than that of the non-bridging analog [(μ-SPh ...
Jazlynn C. Wisener, Kaitlin T. Patton, Johnson K. Agbo, Charles A. Mebi   +3 more
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Charge Density and Chemical Reactions: A Unified View from Conceptual DFT

2011
Conceptual density-functional theory (DFT) provides a mathematical framework for using changes of the electron density to understand chemical reactions and chemical reactivity. The key idea is that by studying the response of a molecule or materials to perturbations, one can decipher its reactivity preferences.
Johnson, Paul A., Bartolotti, Libero J., Ayers, P.w., Fievez, Tim, Geerlings, Paul   +4 more
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Na N + (N ⩽ 12) clusters fragmentation channels: A conceptual DFT approach

Journal of Computational Methods in Sciences and Engineering, 2008
In this paper we study the small Na N + (N ⩽ 12) cationic clusters fragmentation channels, with all electronic calculations performed at the B3LYP/6–311G+(d,p) DFT level of theory. For these cluster sizes, we obtain for all neutral, cationic, bi-cationic and anionic species the optimized geometries, total energies and electronic properties such as the ...
Guzmán-Ramírez, Gregorio, Segovia-Ríos, Agustín, Sierra-Arellano, Jorge, Robles, Juvencio   +3 more
openaire   +1 more source