Results 111 to 120 of about 921,873 (354)

Assessing Density-Functional Theory for Equation-Of-State

Computation, 2018
The last decade has seen a continued development of better experimental techniques to measure equation-of-state (EOS) for various materials. These improvements of both static and shock-compression approaches have increased the accuracy of the EOS and ...
Per Söderlind, David A. Young
doaj   +1 more source

Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections [PDF]

, 1994
B. Delley, Michael Wrinn, Hans Peter Lüthi   +2 more
openalex   +1 more source

Determination of ADP/ATP translocase isoform ratios in malignancy and cellular senescence

Molecular Oncology, EarlyView.
The individual functions of three isoforms exchanging ADP and ATP (ADP/ATP translocases; ANTs) on the mitochondrial membrane remain unclear. We developed a method for quantitatively differentiating highly similar human ANT1, ANT2, and ANT3 using parallel reaction monitoring. This method allowed us to assess changes in translocase levels during cellular
Zuzana Liblova, Dominika Maurencova, Barbora Salovska, Marek Kratky, Tomas Mracek, Zuzana Korandova, Alena Pecinova, Pavla Vasicova, David Rysanek, Ladislav Andera, Ivo Fabrik, Rudolf Kupcik, Pavel Kashmel, Pinky Sultana, Vojtech Tambor, Jiri Bartek, Josef Novak, Marie Vajrychova, Zdenek Hodny   +18 more
wiley   +1 more source

Solving deep-learning density functional theory via variational autoencoders

Machine Learning: Science and Technology
In recent years, machine learning models, chiefly deep neural networks, have revealed suited to learn accurate energy-density functionals from data.
Emanuele Costa, Giuseppe Scriva, Sebastiano Pilati   +2 more
doaj   +1 more source

Charge Transfer Enhancement in the D-π-A Type Porphyrin Dyes: A Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) Study

Molecules, 2016
The electronic geometries and optical properties of two D-π-A type zinc porphyrin dyes (NCH3-YD2 and TPhe-YD) were systematically investigated by density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to reveal the origin ...
Guo-Jun Kang, Chao Song, Xue-Feng Ren
doaj   +1 more source

Early metastasis is characterized by Gr1+ cell dysregulation and is inhibited by immunomodulatory nanoparticles

Molecular Oncology, EarlyView.
Breast cancer metastasis is associated with myeloid cell dysregulation and the lung‐specific accumulation of tumor‐supportive Gr1+ cells. Gr1+ cells support metastasis, in part, through a CHI3L1‐mediated mechanism, which can be targeted and inhibited with cargo‐free, polymeric nanoparticles.
Jeffrey A. Ma, Sophia M. Orbach, Kate V. Griffin, Kathryn Kang, Yining Zhang, Rebecca S. Pereles, Ian A. Schrack, Guillermo Escalona, Jacqueline S. Jeruss, Lonnie D. Shea   +9 more
wiley   +1 more source

Leveraging normalizing flows for orbital-free density functional theory

Machine Learning: Science and Technology
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the normalization constraint.
Alexandre de Camargo, Ricky T Q Chen, Rodrigo A Vargas-Hernández   +2 more
doaj   +1 more source

A nonlocal density-functional theory of electric double layer: Charge-asymmetric electrolytes [PDF]

, 1994
Chandra N. Patra, Swapan K. Ghosh
openalex   +1 more source

Dose‐dependent induction of epithelial‐mesenchymal transition in 3D melanoma models by non‐thermal plasma treatment

Molecular Oncology, EarlyView.
Non‐thermal plasma treatment of melanoma cells induced epithelial‐mesenchymal transition (EMT) in a dose‐dependent fashion. This report highlights the critical need to further investigate potential adverse effects of non‐thermal plasma for cancer therapy and to optimize treatment parameters for clinical translation. Despite the promising results of non‐
Eline Biscop, Edgar Cardenas De La Hoz, Hanne Verswyvel, Joey De Backer, Ho Wa Lau, Angela Privat‐Maldonado, Wim Vanden Berghe, Steve Vanlanduit, Evelien Smits, Annemie Bogaerts, Abraham Lin   +10 more
wiley   +1 more source

Current-density-functional theory of quantum dots in a magnetic field [PDF]

, 1994
M. Ferconi, Giovanni Vignale
openalex   +1 more source