Results 221 to 230 of about 663,691 (274)

Computational Chemistry: Abstracts 457-459

CHIMIA, 2006
doaj   +2 more sources

Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr

Advanced Functional Materials, EarlyView.
We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina, Aljoscha Söll, Jiří Šturala, Martin Veselý, Petr Levinsky, Ondřej Kaman, Florian Dirnberger, Giuliana Materzanini, Nicola Marzari, Gian‐Marco Rignanese, Borna Radatović, Vlastimil Mazánek, David Sedmidubský, Zdeněk Sofer   +13 more
wiley   +1 more source

Recomposable Layered Metasurfaces for Wavelength‐Multiplexed Optical Encryption via Modular Diffractive Deep Neural Networks

Advanced Functional Materials, EarlyView.
Modular diffractive deep neural network metasurfaces encode and reconstruct holograms across layer combinations and wavelengths, enabling secure, multifunctional operation. Each layer acts independently yet composes jointly, yielding up to m(2N −1) channels for m wavelengths and N layers.
Cherry Park, Youngsun Jeon, Seokho Lee, Yeseul Kim, Junsuk Rho   +4 more
wiley   +1 more source

Retracted: Two Myricetin-Derived Flavonols from Morella rubra Leaves as Potent α-Glucosidase Inhibitors and Structure-Activity Relationship Study by Computational Chemistry. [PDF]

Oxid Med Cell Longev
Longevity OMAC.
europepmc   +1 more source

Charge Transport in Ternary Charge‐Transfer Solid Solution Single Crystals

Advanced Functional Materials, EarlyView.
This study deconvolutes the roles of indirect (superexchange) and direct electronic coupling on charge transport in single crystals of an organic charge‐transfer molecular semiconductor (OSC). This model system elegantly demonstrates that structural defects introduced by chemical dopants play a significant role in the electronic performance ...
Jonathan C. Novak, Manikanta Makala, Edith L. MacKenzie, Veaceslav Coropceanu, Kimberly Agosto, Abigail A. Moravek, Oana D. Jurchescu, Ren A. Wiscons   +7 more
wiley   +1 more source

Block Copolymers: Emerging Building Blocks for Additive Manufacturing

Advanced Functional Materials, EarlyView.
This review addresses how block copolymer (BCP) physics and rheology have led to the widespread use of BCPs in advanced additive manufacturing techniques, with particular emphasis on the untapped potential of these nanostructured materials toward achieving multi‐scale architected materials with unique, programmable material properties.
Alice S. Fergerson, Hemish B. Thakkar, Jiaen Wu, Emily C. Davidson   +3 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA
doaj  

Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. [PDF]

RSC Med Chem
Hazemann J, Kimmerlin T, Lange R, Mac Sweeney A, Bourquin G, Ritz D, Czodrowski P.   +6 more
europepmc   +1 more source

Computational chemistry [PDF]

Parallel Computing, 2000
This chapter focuses on computational chemistry, which is explained as using computers to calculate chemistry, such as molecular properties, reaction rate, fundamental properties of a system, or theoretical models as basis for calculating other properties.
McKoy, Vincent, Truhlar, Donald G.
core   +4 more sources

Computational Chemistry [PDF]

Journal on Applied and Chemical Physics
Computational chemistry serves as a powerful tool for analyzing catalytic systems and molecular properties without the need for extensive laboratory experimentation. Leveraging modern electronic structure theory and density functional theory (DFT), researchers can model catalysts, predict activation energies, evaluate site reactivity, and calculate ...
Arnold, J. O.
openaire   +3 more sources