Results 171 to 180 of about 2,318,291 (294)

Transfer-Learning Deep Raman Models Using Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Kamran J, Hniopek J, Bocklitz T.
europepmc   +1 more source

Multiscale quantum algorithms for quantum chemistry. [PDF]

Chem Sci, 2023
Ma H, Liu J, Shang H, Fan Y, Li Z, Yang J.   +5 more
europepmc   +1 more source

Cryogenic Focused Ion Beam Milling to Investigate the Anisotropic Magnetotransport Properties of Bismuth Microcrystals

Advanced Functional Materials, EarlyView.
The highly anisotropic Fermi surface of bismuth results in variations in magnetotransport properties across different crystallographic directions, which can be characterized by studying microcrystals. To avoid the observed surface melting under room temperature Focused Ion Beam (FIB) irradiation, two low‐temperature FIB fabrication methods are proposed
Amaia Sáenz‐Hernández, Soraya Sangiao, Claudia Felser, Chandra Shekhar, José Ángel Pardo, Alfonso Ibarra, José María De Teresa   +6 more
wiley   +1 more source

Quantum Chemistry Calculations of Circularly Polarized Luminescence (CPL): From Spectral Modeling to Molecular Design. [PDF]

Chem Rev
Guido CA, Zinna F, Pescitelli G.
europepmc   +1 more source

Upconversion Nanoparticles Embedded Photonic Contact Lens for Transepithelial Corneal Crosslinking Using Hyaluronate – Riboflavin Conjugate

Advanced Functional Materials, EarlyView.
A minimally invasive, transepithelial corneal cross‐linking (TE‐CXL) approach is presented using upconversion nanoparticles (UCNPs)‐loaded contact lenses (UCLs), after topical delivery of hyaluronate–riboflavin conjugates. The NIR‐to‐UV/blue light conversion by UCNPs in a UCL can activate riboflavin for TE‐CXL, resulting in the biomechanical strength ...
Gibum Lee, Inhoo Choi, Anara Molkenova, Yengwoo Son, Seungmin Yang, Mina Kwon, Tae‐Im Kim, Ki Su Kim, Sei Kwang Hahn   +8 more
wiley   +1 more source

Q-GEM: Quantum Chemistry Knowledge Fusion Geometry-Enhanced Molecular Representation for Property Prediction. [PDF]

Adv Sci (Weinh)
Yang Z, Wang L, Huang T, Wang Y, Gao M, Hou T, Ding J, Xiao J.   +7 more
europepmc   +1 more source

Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry. [PDF]

J Chem Theory Comput, 2023
Ganoe B, Head-Gordon M.
europepmc   +1 more source

Reducing Open‐Circuit Voltage Losses in Wide‐Bandgap FAPbBr3 Perovskite Solar Cells for Continuous Unassisted Light‐Driven Water Splitting

Advanced Functional Materials, EarlyView.
The combination of formamidinium thiocyanate and 1,3‐propane diammonium iodide for bulk and top‐surface passivation, and a ternary fullerene blend to improve energy band alignment, suppresses energy losses in wide‐bandgap FAPbBr3 perovskite solar cells.
Laura Bellini, Daniël Grosfeld, Bruno Branco, Guus J. W. Aalbers, Lana M. Kessels, Willemijn H. M. Remmerswaal, Nicolas Daub, Kunal Datta, Martijn M. Wienk, René A. J. Janssen   +9 more
wiley   +1 more source

Machine Learning Densities, Detonation Velocities, and Formation Enthalpies of Energetic Materials Using Quantum Chemistry Descriptors. [PDF]

J Chem Theory Comput
Kimber P, Mattock J, Wheeler S, Mullaney J, Beardah A, Fellows J, Jolley K, Plasser F.   +7 more
europepmc   +1 more source

Synergistic Fluorine and Cyanide Co‐Modification to Reinforce Photoinduced Excitons Formation and Transfer for Efficient CO2 Photoreduction

Advanced Functional Materials, EarlyView.
An advanced F‐doped and ─CN group co‐modified FCCN is developed. Due to the synergistic effects of co‐modification in promoting photogenerated exciton generation, enhancing charge kinetics, expanding active interfacial areas, and optimizing CO2 interfacial reactions, the FCCN photocatalyst demonstrates excellent catalytic performance and high ...
Sheng‐Qi Guo, Qingqing Dong, Xiaodong Sun, Ziqi Zhang, Linda Wang, Lei Bao, Bozhan Li, Hui Li, Yanrui Li, Tianyi Ma   +9 more
wiley   +1 more source