Results 71 to 80 of about 6,717,903 (305)
Molecules, 2021 The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne +4 more
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Density functional scheme for calculating the pair density
, 2006 5 ...
Higuchi, Masahiko, Higuchi, Katsuhiko
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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
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Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential
FEBS Letters, EarlyView.Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta +3 more
wiley +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 +6 more
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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. +3 more
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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 +11 more
core +1 more source
Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation
FEBS Letters, EarlyView.Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang +2 more
wiley +1 more source
Научно-технический вестник информационных технологий, механики и оптикиCurrently, 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 +7 more
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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
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