Results 111 to 120 of about 855,474 (292)

Hydride affinities of cationic maingroup-element hydrides across the periodic table

Results in Chemistry, 2019
We have quantum chemically explored the gas-phase hydride affinities (HA) of archetypical cationic Lewis acids across the periodic table, using relativistic density functional theory (DFT) at ZORA-BP86/QZ4P.
Eva Blokker, Caroline G.T. Groen, J. Martijn van der Schuur, Auke G. Talma, F. Matthias Bickelhaupt   +4 more
doaj   +1 more source

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations. [PDF]

J Chem Theory Comput, 2022
Woo J, Kim WY, Choi S.
europepmc   +1 more source

van der Waals density functional calculations of binding in molecular crystals

, 2010
A recent paper [J. Chem. Phys. 132, 134705 (2010)] illustrated the potential of the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett.
Arnautova, Bader, Baskin, Becka, Berland, Berland, Borck, Chakarova-Käck, Chickos, Cooper, David, Dion, Gallucci, Henkelman, Johnson, Jurečka, Kleis, Kleis, Klimeš, Kristian Berland, Langreth, Lazić, Lee, Londero, Murray, Per Hyldgaard, Perdew, Perdew, Román-Pérez, Thonhauser, Zacharia, Zaremba, Zhang, Ziambaras, Øyvind Borck   +34 more
core   +1 more source

The neural crest‐associated gene ERRFI1 is involved in melanoma progression and resistance toward targeted therapy

Molecular Oncology, EarlyView.
ERRFI1, a neural crest (NC)‐associated gene, was upregulated in melanoma and negatively correlated with the expression of melanocytic differentiation markers and the susceptibility of melanoma cells toward BRAF inhibitors (BRAFi). Knocking down ERRFI1 significantly increased the sensitivity of melanoma cells to BRAFi.
Nina Wang, Qian Sun, Daniel Novak, Lei Zhu, Juliane Poelchen, Tamara Steinfass, Yiman Wang, Viktor Umansky, Jochen Utikal   +8 more
wiley   +1 more source

Theoretical analysis of the mechanism and regioselectivity of the 1, 3-dipolar cycloaddition of E-3-(dimethylamino)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one with some nitrilimines using DFT and the distortion/interaction model

Acta Chimica Slovenica, 2015
The regiochemistry of 1,3-dipolar cycloaddition reactions of E-3-(dimethylamino)-1-(10H-phenothiazin-2-yl) prop-2-en-1-one with some nitrilimines were investigated using density functional theory (DFT) -based reactivity indexes, activation energy ...
Farid Moeinpour, Amir Khojastehnezhad
doaj   +1 more source

Investigation of adsorption behaviors, and electronic and magnetic properties for small gas molecules adsorbed on Pt-doped arsenene by density functional calculations. [PDF]

RSC Adv, 2023
Wu P, Huang M.
europepmc   +1 more source

Thermodynamically stable lithium silicides and germanides from density-functional theory calculations

, 2014
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes.
Grey, C. P., Morris, Andrew J., Pickard, C. J   +2 more
core   +1 more source

In vitro models of cancer‐associated fibroblast heterogeneity uncover subtype‐specific effects of CRISPR perturbations

Molecular Oncology, EarlyView.
Development of therapies targeting cancer‐associated fibroblasts (CAFs) necessitates preclinical model systems that faithfully represent CAF–tumor biology. We established an in vitro coculture system of patient‐derived pancreatic CAFs and tumor cell lines and demonstrated its recapitulation of primary CAF–tumor biology with single‐cell transcriptomics ...
Elysia Saputra, Shamsudheen Karuthedath Vellarikkal, Lixia Li, Hong Sun, Khoa Nguyen, Amber Montano, Suchitra Natarajan, Federica Piccioni, Alex Michael Tamburino, Xin Yu, Aleksandra Katarzyna Olow   +10 more
wiley   +1 more source

Stability of the Dirac cone in artificial graphene formed in quantum wells: a computational many-electron study

New Journal of Physics, 2016
We carry out a comprehensive computational study on the stability of the Dirac cone in artificial graphene realized in nanopatterned quantum wells. Our real-space approach allows us to vary the size, shape, and positioning of the quantum dots in the ...
Ilkka Kylänpää, Fulvio Berardi, Esa Räsänen, Pablo García-González, Carlo Andrea Rozzi, Angel Rubio   +5 more
doaj   +1 more source

Structural Investigation of Beta-Cyclodextrin Complexes with Cannabidiol and Delta-9-Tetrahydrocannabinol in 1:1 and 2:1 Host-Guest Stoichiometry: Molecular Docking and Density Functional Calculations. [PDF]

Int J Mol Sci, 2023
Triamchaisri N, Toochinda P, Lawtrakul L.   +2 more
europepmc   +1 more source