Results 51 to 60 of about 921,873 (354)

Nuclear fission in covariant density functional theory

EPJ Web of Conferences, 2013
The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
doaj   +1 more source

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

Molecules, 2016
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
L. Domingo, M. Ríos‐Gutiérrez, P. Pérez   +2 more
semanticscholar   +1 more source

Non-Abelian density functional theory [PDF]

Journal of Physics A: Mathematical and General, 1998
1 .eps ...
G. Rosensteel, Ts. Dankova
openaire   +4 more sources

Dynamical density functional theory for circle swimmers

New Journal of Physics, 2017
The majority of studies on self-propelled particles and microswimmers concentrates on objects that do not feature a deterministic bending of their trajectory.
Christian Hoell, Hartmut Löwen, Andreas M Menzel   +2 more
doaj   +1 more source

Recent Progress in Lattice Density Functional Theory

Computation, 2019
Recent developments in the density-functional theory of electron correlations in many-body lattice models are reviewed. The theoretical framework of lattice density-functional theory (LDFT) is briefly recalled, giving emphasis to its universality and to ...
T. S. Müller, W. Töws, G. M. Pastor
doaj   +1 more source

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.

Physical Chemistry, Chemical Physics - PCCP, 2017
We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput., 2011, 7, 291], it allows assessment across a
L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme   +5 more
semanticscholar   +1 more source

Computational complexity of time-dependent density functional theory

New Journal of Physics, 2014
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious
J D Whitfield, M-H Yung, D G Tempel, S Boixo, A Aspuru-Guzik   +4 more
doaj   +1 more source

Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]

شیمی کاربردی روز, 2016
In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر, زهره رحیمی اهر   +1 more
doaj   +1 more source

Moving in the Dark: Enlightening the Spatial Population Ecology of European Cave Salamanders

Population Ecology, EarlyView.
We assessed individual interactions, movement ecology and activity patterns of a subterranean population of Speleomantes strinatii, applying spatial capture–recapture modeling to a photographic dataset of 104 individuals. ABSTRACT Space use and movement are fundamental aspects of organisms' ecology, mirroring individual fitness, behavior, and life ...
Giacomo Rosa, Andrea Costa, Sebastiano Salvidio   +2 more
wiley   +1 more source

GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY

Química Nova, 2022
Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery.
Nosrat Madadi Mahani, Fatemeh Mostaghni, Homa Shafiekhani   +2 more
doaj   +1 more source