Results 351 to 360 of about 655,640 (396)

Geminal ¹³C-¹H NMR Spin-Coupling Constants in Furanose Rings: New Empirical Correlations with Conformation. [PDF]

ACS Omega
Meredith RJ, Carmichael I, Serianni AS.
europepmc   +1 more source

Fabricating a hexagonal FeTe monolayer with a moiré superlattice on topological insulator Bi₂Te₃. [PDF]

Nanoscale Adv
Lin YH, Chung YH, Chen GY, Lee HC, Kumar N, Chen CJ, Lin JA, Mou CY, MacDonald AH, Shih CK, Luh DA, Su JJ, Hsu PJ.   +12 more
europepmc   +1 more source

Correlated Flat-Bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths. [PDF]

J Chem Theory Comput
Koda SI, Saito S.
europepmc   +1 more source

TD-DFT benchmarks: A review [PDF]

International Journal of Quantum Chemistry, 2013
Time-Dependent Density Functional Theory (TD-DFT) has become the most widely-used theoretical approach to simulate the optical properties of both organic and inorganic molecules. In this contribution, we review TD-DFT benchmarks that have been performed during the last decade.
Adèle D. Laurent, Denis Jacquemin, Denis Jacquemin   +2 more
openaire   +4 more sources

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To DFT or not to DFT?

Proceedings International Test Conference 1997, 2002
Despite a substantial amount of prior work in design-for-testability (DFT) cost modeling, the decision whether or not and how to use DFT is still not an easy one. The problem is that the relationship between DFT benefits and costs are still far from being well understood.
Wojciech Maly, A. Gattiker, Pranab K. Nag, S. Wei, R.D. Blanton   +4 more
openaire   +2 more sources

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Journal of Chemical Physics, 2010
The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism.
S. Grimme, J. Antony, S. Ehrlich, H. Krieg   +3 more
semanticscholar   +1 more source

Componentwise conditioning of the DFT

Calcolo, 2002
Mixed and componentwise condition numbers are useful in understanding stability properties of algorithms for solving structured linear systems. The DFT (discrete Fourier transform) is an essential building block of these algorithms. We obtain estimates of mixed and componentwise condition numbers of the DFT.
BOZZO, Enrico, FASINO, Dario, MENCHI O.
openaire   +4 more sources

Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers.

Journal of the American Chemical Society, 2005
We report a combined experimental and computational study of several ruthenium(II) sensitizers originated from the [Ru(dcbpyH(2))(2)(NCS)(2)], N3, and [Ru(dcbpyH(2))(tdbpy)(NCS)(2)], N621, (dcbpyH(2) = 4,4'-dicarboxy-2,2'-bipyridine, tdbpy = 4,4 ...
M. Nazeeruddin, F. De Angelis, S. Fantacci, A. Selloni, G. Viscardi, P. Liska, S. Ito, B. Takeru, M. Grätzel   +8 more
semanticscholar   +1 more source