Results 151 to 160 of about 10,398,409 (310)

Density-Corrected Density Functional Theory for Molecular Properties

Density-corrected (DC) density functional theory (DFT) has been proposed to overcome difficulties related to the self-interaction error. The procedure uses the Hartree–Fock electron density (matrix) non-self-consistently in conjunction with an ...
Jochen Autschbach (407917), Pierpaolo Morgante (5733941)   +1 more
core   +1 more source

Preoperative circulating tumor cells integrated with imaging analysis for prognostic evaluation in head and neck squamous cell carcinoma

Molecular Oncology, EarlyView.
Detecting circulating tumor cells (CTCs) in blood before surgery may help predict outcomes in patients with head and neck squamous cell carcinoma (HNSCC). Here, we show when combined with tumor size and lymph node involvement from routine imaging, CTC status identifies high‐risk patients with poorer survival—offering a simple, minimally invasive tool ...
Susanne Flach, Gizem Abaci, Tom Huberty, Axel Lechner, Lukas Käsmann, Jens Ricke, Sophia Stöcklein, Martin Canis, Philipp Baumeister, Marianna Alunni‐Fabbroni   +9 more
wiley   +1 more source

Approximate Functionals for Multistate Density Functional Theory [PDF]

Recently Lu and Gao [J. Phys. Chem. Lett. 13, 33, 7762-7769 (2022)] published a new, rigorous density functional theory for excited states and proved that the projection of the kinetic and electron repulsion operators into the subspace of the lowest ...
Alexander, Humeniuk
core   +2 more sources

Epigenetic silencing of the liver‐specific lncRNA LUNAR promotes liver cancer progression via NOTCH activation

Molecular Oncology, EarlyView.
LUNAR is a liver‐specific long noncoding RNA (lncRNA) that is highly expressed in normal liver but becomes epigenetically silenced in hepatocellular carcinoma through promoter hypermethylation. Loss of LUNAR is associated with NOTCH activation, epithelial–mesenchymal transition, and metastasis, whereas restoring LUNAR restrains metastatic progression ...
Se Ha Jang, Hyung Seok Kim, Geum Ok Baek, Moon Gyeong Yoon, Su In Lee, Jee‐Yeong Jeong, Ji Eun Han, Soon Sun Kim, Jae Youn Cheong, Jung Woo Eun   +9 more
wiley   +1 more source

Hydrodynamic density functional theory of simple dissipative fluids

New Journal of Physics
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids.
Gyula I Tóth
doaj   +1 more source

Multireference covariant density functional theory with stochastic basis

Physics Letters B
Multireference density functional theory (MR-DFT) provides a pivotal microscopic framework for the description of the ground state properties, low-lying nuclear spectra and transition properties of atomic nuclei. Conventionally, practical implementations
X. Zhang, K. Hagino
doaj   +1 more source

Intrapatient tumour heterogeneity and clonal evolution in an autopsy study of metastatic salivary gland cancer

Molecular Oncology, EarlyView.
Tumour heterogeneity and clonal evolution of metastatic salivary gland cancer were evaluated in two patients with adenoid carcinoma and one patient with myoepithelial carcinoma. Radiology‐guided autopsy enabled multi‐region sampling (total samples n = 149), followed by whole‐genome sequencing and phylogenetic reconstruction (17 tumour samples, 4–7 per ...
Gerben Lassche, Niels J. van Ruitenbeek, Charlotte Adang, Luke O'Gorman, Pui Yuen Lee, Willemijn M. Klein, Adriana C. H. van Engen‐van Grunsven, Jack A. Schalken, Sander Bervoets, Gerald W. Verhaegh, Carla M. L. van Herpen   +10 more
wiley   +1 more source

Halocarbon Thermochemistry: A Challenge for Density Functional Theory

PRX Energy
Halocarbons have a vast array of industrial applications and non-negligible environmental impact. Their structures, properties, and thermochemistry are often modeled with the use of density functional theory (DFT) calculations.
Dorian Armando Acevedo-Castro, Jhon Faber Zapata, Ricardo Urrego-Ortiz, Santiago Builes, Federico Calle-Vallejo   +4 more
doaj   +1 more source

Study on benzoic acid by THz time-domain spectroscopy and density functional theory

, 2011
In this letter, we employ terahertz time-domain spectroscopy (THz-TDS) technology to measure the THz absorption spectrum and refractive index of benzoic acid at room temperature.
ZhengZhuanping, FanWenhui, XueBing, Fan Wenhui   +3 more
core  

Somatostatin receptor 4 (SSTR4) is a tumor suppressor in cutaneous and head & neck squamous cell carcinomas

Molecular Oncology, EarlyView.
This study identifies somatostatin receptor 4 (Sstr4) as a critical tumor suppressor against skin and head/neck cancers (HNSCC, cSCC, and BCC). The loss of Sstr4 removes a check on cell growth, causing hyperactivation of the MAPK‐ERK signaling pathway (↑).
Ali Taqvi, Tuan Khang Huynh, Adway Kadam, Zahra Kardan, Yue Yan, Amina Jamal Laham, Sampath Kumar Loganathan   +6 more
wiley   +1 more source