Results 51 to 60 of about 855,474 (292)

Density-functional calculations of molecular electron affinities

Journal of the Brazilian Chemical Society, 1999
Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ).
Takahata Yuji, Chong Delano P.
doaj  

The Synergy between Nuclear Magnetic Resonance and Density Functional Theory Calculations

Molecules
This paper deals with the synergy between Nuclear Magnetic Resonance (NMR) spectroscopic investigations and DFT calculations, mainly of NMR parameters. Both the liquid and the solid states are discussed here.
Poul Erik Hansen
doaj   +1 more source

On the stereoselectivity of the cross metathesis of olefins catalyzed by a second-generation catalyst

Catalysis Communications, 2022
Stereoselective control of the cross metathesis of olefins is highly desired in synthetic procedures. In this work, guided by thermodynamic and kinetic descriptors calculated using density functional theory methods, we performed an exhaustive exploration
J. Pablo Martínez, Bartosz Trzaskowski
doaj   +1 more source

Entanglement from density measurements: analytical density-functional for the entanglement of strongly correlated fermions

, 2011
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy.
Irene D’Amico, S.-J. Gu, Vivian V. França   +2 more
core   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source

Density Functional Theory Calculations for Diaminonaphthalene Molecules group

مجلة علوم ذي قار, 2019
Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(
Ali Taher Mohi
doaj  

Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

, 2005
The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions.
Dion, Maxime, Langreth, David C., Puzder, Aaron   +2 more
core   +1 more source

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

A structural study of N-(2-(2-(2-azidoethoxy)ethoxy)ethyl)-4,6-di(aziridin-1-yl)-1,3,5- triazin-2-amine by density functional theory calculations

Научно-технический вестник информационных технологий, механики и оптики
Currently, antitumor drug therapy is represented by three directions: chemotherapy, targeted therapy and immunotherapy. Chemotherapy is a non-specific treatment that uses chemicals that inhibit cell proliferation, affect cellular DNA or RNA and cellular ...
K. V. Timoshchuk, I. S. Chernov, O. S. Shemchuk, A. V. Protas, O. V. Mikolaichuk, E. A. Popova, O. E. Molchanov, D. N. Maistrenko   +7 more
doaj   +1 more source

Pressure correction in density-functional calculations [PDF]

Physical Review B, 2008
First-principles calculations based on density-functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however, is implemented based on various approximations, and this is believed to be the main reason for discrepancies ...
Shun Hang Lee, Jones Tsz Kai Wan
openaire   +1 more source