Results 121 to 130 of about 25,810,607 (294)

Dataset for Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations

This repository contains the dataset supporting the paper "Machine Learning Time Propagators for Time-Dependent Density Functional Theory Simulations" by Karan Shah and Attila Cangi.
Shah, Karan, Cangi, Attila
core   +1 more source

Real-Space Approach to Time Dependent Current Density Functional Theory [PDF]

, 2010
A real-space time-domain calculation of the frequency-dependent dielectric constant of nonmetallic crystals is outlined and the integrals required for this calculation are computed. The outline is based on time dependent current density functional theory
Jensen, Daniel S.
core  

Time-dependent density-functional theory for strongly interacting electrons

, 2017
One of the most used methods in condensed matter theory and quantum chemistry for the description of matter properties is Time-dependent density-functional theory (TDDFT), an alternative formalism to wave function methods which uses the time-dependent ...
Cort Barrada, Luis, Karlsson, Daniel, van Leeuwen, Robert, Luis Cort, Daniel Karlsson, Giovanna Lani, Lani, Giovanna, Robert van Leeuwen   +7 more
core   +1 more source

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

QMol-grid : A MATLAB package for quantum-mechanical simulations in atomic and molecular systems

SoftwareX
The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension.
François Mauger, Cristel Chandre
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

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

Acceptor engineering of BTBT derived donor materials for high performance organic solar cells via density functional and time dependent density functional theory

Discover Applied Sciences
Creating donor-π-acceptor (D-π-A) molecular systems is an important strategy to further increase the efficiency of organic solar cells (OSCs). In this work, we have explored the optoelectronic effects of structural modifications on the reported small ...
Walid Taouali, Kamel Alimi
doaj   +1 more source

Mechanisms and therapeutic opportunities of the ribotoxic stress response in cancer

Molecular Oncology, EarlyView.
Cancer cells' high translational demand creates opportunities to therapeutically target ribosome function. Ribosome stalling and collisions activate ZAKα and the ribotoxic stress response (RSR), which can trigger rapid, p53‐independent apoptosis in cancer.
Anastassiya Kim, Maryam Aslam, Elouise Torruella, Alphons Sony, Asif Rahman, Simira Smith, Columba de la Parra, Moira Sauane   +7 more
wiley   +1 more source

Real-time time-dependent density functional theory study of optical Kerr nonlinearities in semiconductors and metals

npj Computational Materials
We employ real-time time-dependent density functional theory (rt-TDDFT) to calculate third-order nonlinear optical properties in solids, focusing on the optical Kerr effect: the Kerr coefficient n 2, the two-photon absorption coefficient β, and the Kerr ...
Xiao Chen, Nicolas Tancogne-Dejean, Jingyin Huang, Silvana Botti   +3 more
doaj   +1 more source