Results 131 to 140 of about 596,267 (361)

Comparative density functional theory studies of Cu clusters

, 2022
The structural and electronic properties of small Cu clusters were studied using density functional theory (DFT) calculations. The Cu clusters consist of up to fifty-five atoms with linear, planar, and three-dimensional structures.
Chuan-Jian, Zhong, Kang, Sun, Lichang, Wang, Chasity, Love-Nkansah, Donald, Truhlar, Boris, Averkiev   +5 more
core   +1 more source

Longitudinal circulating tumor DNA profiling in patients with advanced endometrial cancer using an off‐the‐shelf targeted NGS panel

Molecular Oncology, EarlyView.
Intratumour heterogeneity complicates precision management of advanced endometrial cancer. Circulating tumor DNA (ctDNA) offers a minimally invasive strategy to capture tumor evolution and therapeutic resistance. Here, we compare tumor‐agnostic NGS with tumor‐informed ddPCR, outlining their relative sensitivity, concordance, and clinical implications ...
Carlos Casas‐Arozamena, Karin Teien Lande, Eva Diaz, Ana Vilar, Juan Cueva, Efigenia Arias, Victoria Sampayo, Alicia Abalo, Nerea González, Eva Colás, Antonio Gil‐Moreno, Miguel Abal, Gema Moreno‐Bueno, Therese Sørlie, Kristina Lindemann, Laura Muinelo‐Romay   +15 more
wiley   +1 more source

Approximately self-consistent ensemble density functional theory: toward inclusion of all correlations

, 2020
Recent theory developments in ensemble density functional theory (EDFT) promise to bring decades of work for ground-states to the practical resolution of excited-states - provided newly-discovered "density-driven correlations" can be dealt with and ...
Tim, Gould
core   +2 more sources

Achieving accurate ionization potential of semiconductors by the efficient Kohn-Sham scheme of density functional theory [PDF]

, 2016
Lin-Hui Ye
openalex   +1 more source

Aqueous Al3+ speciation from Density Functional Theory calculations

, 2011
info:eu-repo/semantics ...
Geerlings, Paul, Cauet, Emilie, Bogatko, Stuart   +2 more
core  

Development of non-local density functional methods [PDF]

, 2008
Density functional theory (DFT) is a popular approach to solving the many-electron Schrödinger equation, in order to investigate the properties of matter from first principles.
Jochym, Dominik Bogdan
core  

Geometries of third-row transition-metal complexes from density-functional theory

, 2008
A set of 41 metal-ligand bond distances in 25 third-row transition-metal complexes, for which precise structural data are known in the gas phase, is used to assess optimized and zero-point averaged geometries obtained from DFT computations with various ...
Pantazis, Dimitrios A., Reimann, Christoph, Pantazis, D., Bredow, Thomas, Neese, Frank, Reimann, C., Neese, F., Bredow, T., Bühl, M., Buehl, Michael   +9 more
core   +1 more source

Interpreting the effects of DNA polymerase variants at the structural level

Molecular Oncology, EarlyView.
Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi, Karolina Krzesińska, Ludovica Beltrame, Pablo Sánchez‐Izquierdo Besora, Matteo Tiberti, Mef Nilbert, Anna Rohlin, Elena Papaleo   +7 more
wiley   +1 more source

Proteasome inhibitor, ixazomib prevents topoisomerase‐I degradation and reverses irinotecan resistance in colorectal cancer

Molecular Oncology, EarlyView.
Ixazomib inhibits proteasome‐mediated degradation of topoisomerase I induced by irinotecan, thereby restoring drug sensitivity and promoting tumor cell death in colorectal cancer. Irinotecan, a topoisomerase I (topoI) inhibitor, is widely used for colorectal cancer, but resistance remains a major clinical challenge.
Yuho Ebata, Koji Ando, Hirofumi Hasuda, Koshi Mimori, Elizabeth C. Unan, Siddhartha Pulukuri, Aahana Tiku, Allison Berger, Eiji Oki, Ajit Bharti, Tomoharu Yoshizumi   +10 more
wiley   +1 more source

Density functional theory for chiral nematic liquid crystals

, 2014
Even though chiral nematic phases were the first liquid crystals experimentally observed more than a century ago, the origin of the thermodynamic stability of cholesteric states is still unclear.
Sub Soft Condensed Matter, Belli, S., Sub Cond-Matter Theory, Stat & Comp Phys, Afd Soft Condensed Matter and Biophysics, Dussi, S., van Roij, R., Soft Condensed Matter and Biophysics, Dijkstra, Marjolein, Condensed Matter Theory, Statistical and Computational Physics   +8 more
core   +1 more source