Results 71 to 80 of about 71,384 (267)

Excitonic States in Semiconducting Two-dimensional Perovskites

, 2018
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%.
Molina-Sánchez, Alejandro
core   +2 more sources

Inducing Ferromagnetism by Structural Engineering in a Strongly Spin‐Orbit Coupled Oxide

Advanced Functional Materials, EarlyView.
ABSTRACT Magnetic materials with strong spin‐orbit coupling (SOC) are essential for the advancement of spin‐orbitronic devices, as they enable efficient spin‐charge conversion, complex magnetic structures, spin‐valley physics, topological phases and other exotic phenomena.
Ji Soo Lim, Carmine Autieri, Merit Spring, Martin Kamp, Amar Fakhredine, Pavel Potapov, Daniel Wolf, Sergii Pylypenko, Axel Lubk, Johannes Schultz, Nicolas Perez, Börge Mehlhorn, Louis Veyrat, Mario Cuoco, Fadi Choueikan, Philippe Ohresser, Bernd Büchner, Giorgio Sangiovanni, Ralph Claessen, Michael Sing   +19 more
wiley   +1 more source

Advancing predictive modeling in computational chemistry through quantum chemistry, molecular mechanics, and machine learning

Discover Chemistry
Computational chemistry plays a critical role in advancing molecular science by bridging theoretical frameworks and experimental observations. It provides detailed insight into the structural, electronic, and reactive properties of molecules and ...
Adekunle B. Rowaiye, Abiodun Abidemi Folarin, Tobilola Akingbade, Joy C. Okoli, Oluwabukunmi Ifedamola Rowaiye, Temitope Ruth Folorunso, Doofan Bur   +6 more
doaj   +1 more source

Comparison of Quantum Mechanical and Empirical Potential Energy Surfaces and Computed Rate Coefficients for N2 Dissociation [PDF]

Comparisons are made between potential energy surfaces (PES) for N2 + N and N2 + N2 collisions and between rate coefficients for N2 dissociation that were computed using the quasiclassical trajectory method (QCT) on these PESs.
Grover, Maninder, Jaffe, Richard L., Panesi, Marco, Schwartzentruber, Thomas, Schwenke, David W., Simone, Venturi., Valentini, Paolo   +6 more
core   +1 more source

Quantum and classical vibrational relaxation dynamics of N-methylacetamide on ab initio potential energy surfaces

, 2008
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed.
Ankerhold, Ataka, Barone, Barth, Bounouar, Bowman, Bowman, Bowman, Brooks, Carter, Carter, Cremeens, DeFlores, Dijkstra, Egorov, Egorov, Frisch, Fujisaki, Fujisaki, Fujisaki, Fujisaki, Gatti, Giese, Gorbunov, Gregurick, Gruebele, Gruebele, Guo, Ham, Hamm, Hayashi, Ka, Kaledin, Keyes, Kobus, Kongsted, Krimm, Krishnan, Kühn, Lawrence, Leitner, Leitner, MacKerell, Moritsugu, Moritsugu, Müller, Nguyen, Ohmine, Ohmine, Pouthier, Rauhut, Schinke, Schmidt, Stock, Stratt, Taketsugu, Toffoli, Torii, Torii, van der Spoel, Voth, Yagi, Yagi, Yagi, Yagi, Yoshida, Zanni   +66 more
core   +1 more source

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

Exploration of Reaction Pathways and Chemical Transformation Networks

, 2018
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly.
Reiher, Markus, Simm, Gregor N., Vaucher, Alain C.   +2 more
core   +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

Accurate and convergent energetics of color centers by wavefunction theory

npj Computational Materials
The accurate description of in-gap states of point defects in semiconductors with significant multideterminant character presents a long-standing challenge for density functional theory (DFT) methods.
Zsolt Benedek, Ádám Ganyecz, Anton Pershin, Viktor Ivády, Gergely Barcza   +4 more
doaj   +1 more source

Artificial Intelligence‐Assisted Workflow for Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling

Advanced Materials, EarlyView.
AI‐Assisted Workflow for (Scanning) Transmission Electron Microscopy: From Data Analysis Automation to Materials Knowledge Unveiling. Abstract (Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of ...
Marc Botifoll, Ivan Pinto‐Huguet, Enzo Rotunno, Thomas Galvani, Catalina Coll, Payam Habibzadeh Kavkani, Maria Chiara Spadaro, Yann‐Michel Niquet, Martin Børstad Eriksen, Sara Martí‐Sánchez, Georgios Katsaros, Giordano Scappucci, Peter Krogstrup, Giovanni Isella, Andreu Cabot, Gonzalo Merino, Pablo Ordejón, Stephan Roche, Vincenzo Grillo, Jordi Arbiol   +19 more
wiley   +1 more source