Results 61 to 70 of about 6,241,670 (306)

Density functional scheme for calculating the pair density

, 2006
5 ...
Higuchi, Masahiko, Higuchi, Katsuhiko
openaire   +2 more sources

Density functional calculations on model tyrosyl radicals

Biophysical Journal, 1997
A gradient-corrected density functional theory approach (PWP86) has been applied, together with large basis sets (IGLO-III), to investigate the structure and hyperfine properties of model tyrosyl free radicals. In nature, these radicals are observed in, e.g., the charge transfer pathways in photosystem II (PSII) and in ribonucleotide reductases (RNRs).
Himo, F., Gräslund, A., Eriksson, L.A.
openaire   +2 more sources

REGULARIZATION OF MULTI-REFERENCE ENERGY DENSITY FUNCTIONAL CALCULATIONS [PDF]

International Journal of Modern Physics E, 2011
We report the first application of a recently proposed regularization procedure for multi-reference energy density functionals, which removes spurious divergent or non-continuous contributions to the binding energy, to a general configuration mixing. As an example, we present a calculation that corresponds to the particle-number and angular momentum ...
Bender, M., Duguet, T., Heenen, P. -H., Lacroix, D.   +3 more
openaire   +3 more sources

Residual tail twisting in ascidian larvae is stabilized by asymmetric myofibrils that resist bilateral symmetry restoration

FEBS Letters, EarlyView.
Ascidian Ciona larvae initially show strong clockwise tail twisting, which is largely corrected during development. However, a small residual twist remains. This study shows that organized helical myofibrils in tail muscles mechanically stabilize this residual asymmetry, preventing complete restoration of bilateral symmetry and revealing how embryos ...
Yuki S. Kogure, Misaki K. Nishio, Satoru Okuda, Kohji Hotta   +3 more
wiley   +1 more source

Density Functional Theory and the Kohn–Sham Equation

, 2010
The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT.
Mebarek Alouani, Oleksiy Grechnyev, Wills, John M.,, Eriksson, Olle,, Per Andersson, Anna Delin, Delin, Anna,, Olle Eriksson, Grechnyev, Oleksiy,, John M. Wills, Alouani, Mebarek,, Andersson, Per,   +11 more
core   +1 more source

Study of Eu-doped yittria by density functional theory calculations

四川大学学报. 自然科学版, 2018
The structural and electronic properties of yittria are studied by density functional theory calculations. The results agree well with the experimental ones. Based on the supercell method, the intrinsic and Eu-doped defects are investigated.
XIONG Xiao-Ling, YANG Yu-Qing, LEI Yi-Song, Zou Yu, WANG Hu, ZHAN Chang-Yong, WU Jian-Chun   +6 more
doaj  

Issues and challenges in orbital-free density functional calculations [PDF]

Computer Physics Communications, 2012
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential calculations and, if the latter, construction of the pseudo-potential. Another is the stability, speed, and accuracy
Valentin V. Karasiev, Samuel B. Trickey
openaire   +2 more sources

Septin 9 PB domains coordinate centrosome positioning and microtubule acetylation to control epithelial polarity

FEBS Letters, EarlyView.
Septin 9 polybasic domains couple phosphoinositide‐rich membrane binding to centrosome positioning, Golgi organization, and microtubule acetylation to control epithelial polarity. Their loss disrupts this axis, causing centrosome mispositioning, Golgi fragmentation, reduced microtubule acetylation, and polarity inversion via upregulation of the ...
Ting ting Cai, Mohyeddine Omrane, Nassima Benzoubir, Didier Samuel, Ama Gassama‐Diagne   +4 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

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