Results 111 to 120 of about 112,044 (333)

Global hybrids from the semiclassical atom theory satisfying the local density linear response

, 2014
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the ...
Adamo C., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Arbuznikov A. V., Armiento R., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Becke A. D., Biczysko M., Bremond E., Bühl M., Cancio A. C., Chiodo L., Cohen A. J., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Constantin L. A., Cortona P., Curtiss L. A., del Campo J. M., del Campo J. M., del Campo J. M., Dickson R. M., Eduardo Fabiano, Elliott P., Ernzerhof M., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabiano E., Fabio Della Sala, Furche F., Goerigk L., Goerigk L., Grabowski I., Grabowski I., Grimme S., Grimme S., Guido C. A., Guido C. A., Guido C. A., Görling A., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Haunschild R., Hermet J., Hohenberg P., Horowitz C. M., Huang Y.-W., Iikura H., Janesko B. G., Johnson E. R., Johnson E. R., Jurečka P., Karton A., Kohn W., Krieger J. B., Lee C., Lee D., Lucian A. Constantin, Luo S., Lynch B. J., Lynch B. J., Marshall M. S., Martin J. M. L., Mattsson A. E., Mori-Sánchez P., Moroni S., Odashima M. M., Ortiz G., Paier J., Parthiban S., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Perdew J. P., Peverati R., Pietro Cortona, Pittalis S., Ruzsinszky A., Schwabe T., Seidl M., Seidl M., Sharkas K., Staroverov V. E., Stephens P. J., Sun J., Tao J., Tognetti V., Tognetti V., Tognetti V., Tognetti V., Vydrov O. A., Weigend F., Weigend F., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y., Zhao Y.   +117 more
core   +5 more sources

Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation [PDF]

, 2012
The adiabatic connection fluctuation-dissipation theorem with the random phase approximation (RPA) has recently been applied with success to obtain correlation energies of a variety of chemical and solid state systems.
Olsen, Thomas, Thygesen, Kristian S.
core   +2 more sources

Integrated genomic and proteomic profiling reveals insights into chemoradiation resistance in cervical cancer

Molecular Oncology, EarlyView.
A comprehensive genomic and proteomic analysis of cervical cancer revealed STK11 and STX3 as a potential biomarkers of chemoradiation resistance. Our study demonstrated EGFR as a therapeutic target, paving the way for precision strategies to overcome treatment failure and the DNA repair pathway as a critical mechanism of resistance.
Janani Sambath, Irene A. George, Srikanth S. Manda, Prasanth Ariyannur, Ekta R. Dhawale, Raja Sekhar Kommu, Rajan Datar, Darshana Patil, Vinita Trivedi, Manisha Singh, Kumar Prabhash, Sewanti Limaye, Richa Chauhan, Prashant Kumar   +13 more
wiley   +1 more source

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

, 2014
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials.
Baskes, M. I., Gwaltney, S. R., Horstemeyer, M. F., Nouranian, S., Tschopp, M. A.   +4 more
core   +1 more source

YAP1::TFE3 mediates endothelial‐to‐mesenchymal plasticity in epithelioid hemangioendothelioma

Molecular Oncology, EarlyView.
The YAP1::TFE3 fusion protein drives endothelial‐to‐mesenchymal transition (EndMT) plasticity, resulting in the loss of endothelial characteristics and gain of mesenchymal‐like properties, including resistance to anoikis, increased migratory capacity, and loss of contact growth inhibition in endothelial cells.
Ant Murphy, Samuel Hartzler, Paula A. Vargas Carranza, Shyaman Jayasundara, Madison E. Yates, Nimod D. Janson, Bozhi Liu, Annaleigh Benton, Majid Kazemian, Jason A. Hanna   +9 more
wiley   +1 more source

Length-scale cascade and spread rate of atomizing planar liquid jets

, 2018
The primary breakup of a planar liquid jet is explored via direct numerical simulation (DNS) of the incompressible Navier-Stokes equation with level-set and volume-of-fluid interface capturing methods.
Hussain, Fazle, Sirignano, William A., Zandian, Arash   +2 more
core  

Emerging role of ARHGAP29 in melanoma cell phenotype switching

Molecular Oncology, EarlyView.
This study gives first insights into the role of ARHGAP29 in malignant melanoma. ARHGAP29 was revealed to be connected to tumor cell plasticity, promoting a mesenchymal‐like, invasive phenotype and driving tumor progression. Further, it modulates cell spreading by influencing RhoA/ROCK signaling and affects SMAD2 activity. Rho GTPase‐activating protein
Beatrice Charlotte Tröster, Melanie Kappelmann‐Fenzl, Anja Katrin Bosserhoff, Nicole Rachinger   +3 more
wiley   +1 more source

Ignition and combustion characteristics of metallized propellants [PDF]

During this reporting period, theoretical work on the secondary atomization process was continued and the experimental apparatus was improved. A one-dimensional model of a rocket combustor, incorporating multiple droplet size classes, slurry combustion ...
Mueller, D. C., Turns, Stephen R.
core   +1 more source

Approaching Chemical Accuracy with Quantum Monte Carlo

, 2012
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied with a single determinant Slater-Jastrow trial wavefunction formed from ...
C. J. Umrigar, F. R. Petruzielo, Johnson R. D., Julien Toulouse   +3 more
core   +2 more sources

Modeling hepatic fibrosis in TP53 knockout iPSC‐derived human liver organoids

Molecular Oncology, EarlyView.
This study developed iPSC‐derived human liver organoids with TP53 gene knockout to model human liver fibrosis. These organoids showed elevated myofibroblast activation, early disease markers, and advanced fibrotic hallmarks. The use of profibrotic differentiation medium further amplified the fibrotic signature seen in the organoids.
Mustafa Karabicici, Soheil Akbari, Ceyda Caliskan, Canan Celiker, Ozden Oz, Leman Binokay, Gökhan Karakulah, Serif Senturk, Esra Erdal   +8 more
wiley   +1 more source