Results 101 to 110 of about 1,130,237 (294)

First-principles electronic-band calculations on organic conductors

Science and Technology of Advanced Materials, 2009
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical ...
Shoji Ishibashi
doaj  

First-principles calculation of optical responses based on nonorthogonal localized orbitals

New Journal of Physics, 2019
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like the shift ...
Chong Wang, Sibo Zhao, Xiaomi Guo, Xinguo Ren, Bing-Lin Gu, Yong Xu, Wenhui Duan   +6 more
doaj   +1 more source

Magnetic properties of SnSe monolayer doped by transition-metal atoms: A first-principle calculation

Results in Physics, 2020
Using the first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = Co, Cu, Mn, Fe, and Ni) atoms substitutional doping of SnSe monolayer. Magnetism is observed for Co, Mn, Fe, and
Min Luo, Yue Xu, Yuhao Shen
doaj   +1 more source

First-Principles Calculation of Principal Hugoniot and K-Shell X-ray Absorption Spectra for Warm Dense KCl

, 2015
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of ionization on ...
He, Xian-Tu, Kang, Wei, Li, Zi, Zhang, Ping, Zhang, Shen, Zhao, Shijun   +5 more
core   +1 more source

Identification of serum protein biomarkers for pre‐cancerous lesions associated with pancreatic ductal adenocarcinoma

Molecular Oncology, EarlyView.
This work identified serum proteins associated with pancreatic epithelial neoplasms (PanINs) and early‐stage PDAC. Proteomics screens assessed genetically engineered mice with abundant PanINs, KPC mice (Lox‐STOP‐Lox‐KrasG12D/+ Lox‐STOP‐Lox‐Trp53R172H/+ Pdx1‐Cre) before PDAC development and also early‐stage PDAC patients (n = 31), compared to benign ...
Hannah Mearns, Jaclyn S. Long, Sergio Lilla, Kelly Hodge, Marcus J. G. W. Ladds, Colin Nixon, Paula Fernández‐Palanca, Sara Zanivan, Pilar Acedo, Stephen P. Pereira, Kevin M. Ryan   +10 more
wiley   +1 more source

Determination of the Mott insulating transition by the multi-reference density functional theory

, 2007
It is shown that a momentum-boost technique applied to the extended Kohn-Sham scheme enables the computational determination of the Mott insulating transition.
K Kusakabe, Kusakabe K, Kusakabe K
core   +1 more source

Genetic attenuation of ALDH1A1 increases metastatic potential and aggressiveness in colorectal cancer

Molecular Oncology, EarlyView.
Aldehyde dehydrogenase 1A1 (ALDH1A1) is a cancer stem cell marker in several malignancies. We established a novel epithelial cell line from rectal adenocarcinoma with unique overexpression of this enzyme. Genetic attenuation of ALDH1A1 led to increased invasive capacity and metastatic potential, the inhibition of proliferation activity, and ultimately ...
Martina Poturnajova, Zuzana Kozovska, Ondrej Pos, Kristina Pavlov, Sachin Gulati, Peter Makovicky, Kristina Jakic, Monika Burikova, Eva Sedlackova, Barbora Svitkova, Silvia Tyciakova, Vojtech Bystry, Nicolas Blavet, Boris Tichy, Matej Hrnciar, Jaroslav Budis, Miroslav Tomas, Peter Dubovan, Georgina Kolnikova, Veronika Repaska, Nikoleta Mojzesova, Eva Zomborska, Daniel Pindak, Michal Mego, Tomas Szemes, Miroslava Matuskova   +25 more
wiley   +1 more source

Pre‐analytical optimization of cell‐free DNA and extracellular vesicle‐derived DNA for mutation detection in liquid biopsies

Molecular Oncology, EarlyView.
Pre‐analytical handling critically determines liquid biopsy performance. This study defines practical best‐practice conditions for cell‐free DNA (cfDNA) and extracellular vesicle–derived DNA (evDNA), showing how processing time, storage conditions, tube type, and plasma input volume affect DNA integrity and mutation detection.
Jonas Dohmen, Lucrezia De Santis, Bret M. Stephens, Vincent Bernard, Jörg C. Kalff, Lara Braun, Phillipp Leyendecker, Johannes Röttgen, Daniel Weissinger, Anirban Maitra, Paola A. Guerrero, Alexander Semaan   +11 more
wiley   +1 more source

Mobility calculation in disordered WS2-Al2O3 stacks from first principles

npj 2D Materials and Applications
Transition metal dichalcogenides (TMDCs) are promising candidates for future nano-transistor channels due to their outstanding intrinsic transport properties.
Mauro Dossena, Benoit Van Troeye, Fabian Ducry, Jiang Cao, Aryan Afzalian, Geoffrey Pourtois, Mathieu Luisier   +6 more
doaj   +1 more source

First-principles calculation of the temperature dependence of the optical response of bulk GaAs

, 2007
A novel approach has been developed to calculate the temperature dependence of the optical response of a semiconductor. The dielectric function is averaged over several thermally perturbed configurations that are extracted from molecular dynamic ...
A. I. Shkrebtii, J. T. Zettler, K. Knorr, K. Schwarz, K. Vynck, M. A. Herman, M. Cardona, M. J. G. Lee, R. M. A. Azzam, S. Adachi, T. Teatro, T. Trepk, T. Zettler, W. Richter, Z. A. Ibrahim   +14 more
core   +1 more source