Binding properties of 3dtransition metals in a generalized density-functional theory

Physical Review B ◽

10.1103/physrevb.48.4259 ◽

1993 ◽

Vol 48 (7) ◽

pp. 4259-4264 ◽

Author(s):

L. Fritsche ◽

Y. M. Gu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Binding Properties ◽

Functional Theory

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A Density Functional Theory Study on the Metal Binding Properties and Electronic Transitions of Dithienopyrole Derivatives

Integrated Ferroelectrics ◽

10.1080/10584587.2014.905372 ◽

2014 ◽

Vol 155 (1) ◽

pp. 119-125 ◽

Author(s):

P. Thanakit ◽

P. Chittratan ◽

S. Pratontep ◽

D. Sae-Tang Phromyothin

Keyword(s):

Density Functional Theory ◽

Metal Binding ◽

Density Functional ◽

Electronic Transitions ◽

Density Functional Theory Study ◽

Binding Properties ◽

Functional Theory

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Predicting the Oxygen-Binding Properties of Platinum Nanoparticle Ensembles by Combining High-Precision Electron Microscopy and Density Functional Theory

Nano Letters ◽

10.1021/acs.nanolett.6b04799 ◽

2017 ◽

Vol 17 (7) ◽

pp. 4003-4012 ◽

Author(s):

Jolyon Aarons ◽

Lewys Jones ◽

Aakash Varambhia ◽

Katherine E. MacArthur ◽

Dogan Ozkaya ◽

...

Keyword(s):

Electron Microscopy ◽

Density Functional Theory ◽

High Precision ◽

Density Functional ◽

Oxygen Binding ◽

Binding Properties ◽

Platinum Nanoparticle ◽

Functional Theory

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Cryptophanes for Methane and Xenon Encapsulation: A Comparative Density Functional Theory Study of Binding Properties and NMR Chemical Shifts

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b10595 ◽

2017 ◽

Vol 121 (50) ◽

pp. 9669-9677 ◽

Author(s):

Taye B. Demissie ◽

Kenneth Ruud ◽

Jørn H. Hansen

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Study ◽

Binding Properties ◽

Functional Theory ◽

Nmr Chemical Shifts

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Analysis of Relationship Between Some Disazo Dyes Derived from 2,4-Dihydroxyquinoline and Its Anticancer and DNA Binding Properties by Density Functional Theory

Süleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi ◽

10.29233/sdufeffd.874611 ◽

2021 ◽

pp. 200-215

Author(s):

Muhammet ÇAVUŞ ◽

Nesrin ŞENER

Keyword(s):

Density Functional Theory ◽

Dna Binding ◽

Density Functional ◽

Binding Properties ◽

Functional Theory ◽

Dna Binding Properties

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QSPR studies of 9-aniliioacridine derivatives for their DNA drug binding properties based on density functional theory using statistical methods: Model, validation and influencing factors

Journal of Taibah University for Science ◽

10.1016/j.jtusci.2015.04.007 ◽

2016 ◽

Vol 10 (6) ◽

pp. 868-876 ◽

Author(s):

Samir Chtita ◽

Rachid Hmamouchi ◽

Majdouline Larif ◽

Mounir Ghamali ◽

Mohammed Bouachrine ◽

...

Keyword(s):

Density Functional Theory ◽

Model Validation ◽

Statistical Methods ◽

Influencing Factors ◽

Density Functional ◽

Drug Binding ◽

Binding Properties ◽

Functional Theory

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Synthesis, characterization, biological evaluation, BSA binding properties, density functional theory and molecular docking study of Schiff bases

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130952 ◽

2021 ◽

pp. 130952

Author(s):

Nenad Joksimović ◽

Jelena Petronijević ◽

Dušan Ćoćić ◽

Nenad Janković ◽

Emilija Milović ◽

...

Keyword(s):

Density Functional Theory ◽

Molecular Docking ◽

Schiff Bases ◽

Density Functional ◽

Docking Study ◽

Biological Evaluation ◽

Molecular Docking Study ◽

Binding Properties ◽

Functional Theory ◽

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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What correlation effects are covered by density functional theory?

Molecular Physics ◽

10.1080/002689700424440 ◽

2000 ◽

Vol 98 (20) ◽

pp. 1639-1658 ◽

Author(s):

Yuan He, Jurgen Grafenstein, Elfi Kraka,

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Correlation Effects ◽

Functional Theory

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Associating fluids with four bonding sites against a hard wall: density functional theory

Molecular Physics ◽

10.1080/00268979709482661 ◽

1997 ◽

Vol 90 (5) ◽

pp. 759-771 ◽

Author(s):

CHAD SEGURA ◽

WALTER CHAPMAN ◽

KESHAWA SHUKLA

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hard Wall ◽

Associating Fluids ◽

Functional Theory

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Density functional theory and the asymptotic high density expansion of the free energy of classical solids and fluids

Molecular Physics ◽

10.1080/002689798167052 ◽

1998 ◽

Vol 95 (2) ◽

pp. 141-150 ◽

Author(s):

YAAKOV ROSENFELD PEDRO TARAZONA

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

High Density ◽

Functional Theory ◽

Density Expansion

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