Results 11 to 20 of about 23,049 (233)

Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide [PDF]

BMC Research Notes, 2019
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide. A methodology based on Conceptual Density Functional Theory (CDFT) was chosen for the determination of the reactivity descriptors.The ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
openaire   +4 more sources

Extending conceptual DFT to include external variables: the influence of magnetic fields [PDF]

Chemical Science, 2022
An extension of conceptual DFT to include the influence of an external magnetic field is proposed in the context of a program set up to cope with the ever increasing variability of reaction conditions and concomitant reactivity.
Robin Francotte, Tom J. P. Irons, Andrew M. Teale, Frank de Proft, Paul Geerlings   +4 more
openaire   +6 more sources

A conceptual DFT study of the molecular properties of glycating carbonyl compounds [PDF]

Chemistry Central Journal, 2017
Several glycating carbonyl compounds have been studied by resorting to the latest Minnesota family of density functional with the objective of determinating their molecular properties. In particular, the chemical reactivity descriptors that arise from conceptual density functional theory and chemical reactivity theory have been calculated through a ...
Juan Frau, Daniel Glossman-Mitnik
openaire   +5 more sources

Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective [PDF]

Journal of Molecular Modeling
Abstract Context A Conceptual DFT (CDFT) study has been carry out to analyse the coupling reactions of the simplest amine (CH3NH2), alcohol (CH3OH), and thiol (CH3SH) compounds with CO2 to form the corresponding adducts CH3NHCO2H, CH3OCO2H, and CH3SCO2H.
Ferrer, Maxime, Elguero, José, Alkorta, Ibon, Azofra, Luis Miguel   +3 more
openaire   +5 more sources

Origin of line tension for a Lennard-Jones nanodroplet [PDF]

, 2011
The existence and origin of line tension has remained controversial in literature. To address this issue we compute the shape of Lennard-Jones nanodrops using molecular dynamics and compare them to density functional theory in the approximation of the ...
Antonin Marchand, Bruno Andreotti, Detlef Lohse, Gibbs J. W., Hansen J. -P., Jacco H. Snoeijer, Joost H. Weijs, Rowlinson J. S.   +7 more
core   +4 more sources

Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study [PDF]

, 2016
We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique.
Abou El Makarim, Hassna, Benoit, David M., Izzaouihda, Safia, Komiha, Najia, Mahjoubi, Khaled   +4 more
core   +2 more sources

Toward ab initio density functional theory for nuclei [PDF]

, 2009
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide.
Abrikosov, Akmal, Argaman, Baerends, Banks, Barnea, Bartlett, Bartlett, Bartlett, Bartlett, Becker, Bender, Bender, Bender, Bertolli, Bertsch, Bertsch, Bertsch, Bes, Bhattacharyya, Bhattacharyya, Blaizot, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Bogner, Borycki, Brink, Brown, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Bulgac, Carlsson, Casida, Chappert, Collins, Day, Day, Della Sala, Dickhoff, Dobaczewski, Dobaczewski, Dobaczewski, Dreizler, Duflo, Duguet, Duguet, Durand, Engel, Entem, Epelbaum, Epelbaum, Eschrig, Fetter, Finelli, Finelli, Fritsch, Fukuda, Fukuda, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Furnstahl, Giraud, Giraud, Giraud, Glazek, Goriely, Gritsenko, Gusynin, Görling, Görling, Görling, Görling, Hagen, Hagen, Hagen, Hammer, Head-Gordon, Hergert, Hesselmann, Hirose, Hofmann, Hohenberg, Hu, J.E. Drut, Kaiser, Kaiser, Kaiser, Kaiser, Knecht, Koch, Kohanoff, Kohn, Kortelainen, Krieger, Kurth, Kurth, Kutzelnigg, Kümmel, Kümmel, L. Platter, Lacroix, Lejeune, Lenske, Lenske, Lesinski, Levy, Lieb, Litvinova, Luttinger, Lutz, Martin, McIntire, Miransky, Miransky, Nagaosa, Navratil, Negele, Negele, Negele, Niksic, Nogga, Okumura, Oliveira, Papenbrock, Parr, Perdew, Perdew, Perdew, Perdew, Perdew, Perlinska, Peskin, Pieper, Pieper, Polonyi, Puglia, R.J. Furnstahl, Rajaraman, Rajaraman, Rasamny, Ring, Ring, Roth, Roth, Roth, Roth, Serot, Serra, Sham, Sham, Sheikh, Staroverov, Stoitsov, Stoitsov, Stone, Stringari, Tian, Tian, Toivanen, Valiev, van Kolck, Verschelde, Verschelde, Vretenar, Vretenar, Wegner, Weinberg, Wiringa, Yokojima, Yu, Zalewski, Zinn-Justin   +183 more
core   +4 more sources

A conceptual DFT approach towards analysing toxicity

Journal of Chemical Sciences, 2005
The applicability of DFT -based descriptors for the development of toxicological structure - activity relationships is assessed. Emphasis in the present study is on the quality of DFT -based descrip- tors for the development of toxicological QSARs and, more specifically, on the potential of the electrophili - city concept in predicting toxicity of ...
U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan, V. Subramanian   +5 more
openaire   +2 more sources

Linking entanglement and quantum phase transitions via density functional theory

, 2007
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar, H. Hellmann, L. J. Sham, L.-A. Wu, M. S. Sarandy, P. Ring, S. Sachdev, W. Kohn   +7 more
core   +1 more source

Degeneracy and size consistency in electronic density functional theory [PDF]

, 2008
The electronic structure calculations based upon energy density functionals are highly successful and widely used both in solid state physics and quantum chemistry.
Gori-Giorgi, Paola, Savin, Andreas
core   +1 more source