Results 121 to 130 of about 174,741 (346)

Ab-initio calculations of Many-Body effects in liquids: the electronic excitations of water [PDF]

, 2006
V. Garbuio, Michele Cascella, Lucia Reining, R. Del Sole, Olivia Pulci   +4 more
openalex   +1 more source

Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3 [PDF]

Computational Materials Science, 2013
14 pages, 5 ...
openaire   +2 more sources

Taming the Immiscibility of Gold, Iron, and Boron to Craft Chemodegradable Nanoparticles for Multimodal Imaging and Radiotherapy

Advanced Healthcare Materials, EarlyView.
Over half of cancer patients undergo radiotherapy. Laser ablation enabled the synthesis of immiscible Au‐Fe‐B nanoparticles designed as degradable bimodal radiosensitizers for X‐ray radiotherapy (XRT), boron neutron capture therapy (BNCT), and bimodal imaging for X‐ray computed tomography (CT) and magnetic resonance imaging (MRI). These nanosensitizers
Michael Bissoli, Clara M.G. de Faria, Veronica Torresan, Maria Assunta Lacavalla, Mattia Cattelan, Denis Badocco, Paolo Pastore, Pasquina Marzola, Laura Cansolino, Cinzia Ferrari, Ian Postuma, Riccardo Vago, Silva Bortolussi, Antonello E. Spinelli, Daniel Forrer, Vincenzo Amendola   +15 more
wiley   +1 more source

Opinion: Gavage Administration of MXene as a Route‐Specific Alternative to Intravenous Injection into the Bloodstream of Laboratory Animals for Reducing Systemic Nanotoxicity Risks in Immunosuppression and Post‐Transplantation Models with Bile Acid Modification

Advanced Healthcare Materials, EarlyView.
Recent studies reported immunosuppressive properties of specific MXene nanomaterials. Their intravenous injection into the bloodstream of laboratory animals has been a common delivery method to suppress systemic inflammation and prevent transplant rejection.
Alireza Rafieerad, M. Akif Rahman, Ahmad Amiri   +2 more
wiley   +1 more source

Parameterization and Determination of the Electrode Potentials of Levodopa: Computational Study

International Journal of Electrochemical Science, 2009
Formal potential of levodopa in aqueous solution is computed theoretically using second order Møller– Plesset perturbation theory. The calculations are carried out at the MP2 level by continuum solvation method of PCM to mimic the role of solvent.
Siavash Riahi, Solmaz Eynollahi, Mohammad Reza Ganjali   +2 more
doaj   +1 more source

Abinitio SCF + CI calculation of rotational energy barriers in CH₂—X—CH₂ species [PDF]

, 1984
Florence Volatron
openalex   +1 more source

Ab initio Calculations for Astrochemistry

8 pages, 1 figure -- Chapter II of the National Congress of (proto-)Planetary Astrochemistry (CNAP II) Proceedings - Accepted for publication on MemSAIt, in ...
Tonolo, Francesca, Alessandrini, Silvia
openaire   +2 more sources

Unveiling the Role of Curvature in Carbon for Improved Energy Release of Ammonium Perchlorate

Advanced Materials, EarlyView.
High‐curvature carbon materials identified via machine learning and simulation can enhance the heat release and combustion performance of ammonium perchlorate. ABSTRACT The catalytic role of carbon curvature in the thermal decomposition of ammonium perchlorate (AP) remains largely unexplored. To address this gap, this study employs machine learning and
Dan Liu, Keliang Song, Haorui Zhang, Zhipeng Liu, Guansong He, Junru Wang, Wenming Yang, Xu Zhao, Zhijian Yang   +8 more
wiley   +1 more source

AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION

Тонкие химические технологии, 2013
Several ab initio (DFT-B3PW91/6-31g(d,p)) calculations of cage-like siloxanes (MeSiO1.5)n (n = 4-12) have been made. It was shown that cubane-like structure (MeSiO1.5)8 is the most stable one.
M. S. Dronova, A. N. Bilyachenko, A. D. Kirilin, E. S. Shubina, М. М. Levitsky   +4 more
doaj  

Conversion of Sewage Water into H₂ Gas Fuel Using Hexagonal Nanosheets of the Polyaniline-Assisted Deposition of PbI₂ as a Nanocomposite Photocathode with the Theoretical Qualitative Ab-Initio Calculation of the H₂O Splitting. [PDF]

Polymers (Basel), 2022
Hadia NMA, Khalafalla MAH, Abdel Salam FM, Ahmed AM, Shaban M, Shaban M, Almuqrin AH, Hajjiah A, Hanafi HA, Alruqi M, Mourad AI, Rabia M.   +11 more
europepmc   +1 more source