Results 201 to 210 of about 2,867,791 (321)

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

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

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 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

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. [PDF]

J Chem Theory Comput
Suman D, Nigam J, Saade S, Pegolo P, Türk H, Zhang X, Chan GK, Ceriotti M.   +7 more
europepmc   +1 more source

Quantum chemistry [PDF]

Journal of Chemical Education, 1982
openaire   +1 more source

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, EarlyView.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani, Shang‐Lin Yeh, Karuna Anna Sajeevan, Mica L. Pitcher, Dawson Alexander, Ratul Chowdhury, Amir Sheikhi   +6 more
wiley   +1 more source

Photodissociation and electron-collision induced dissociation of C₅H₂F₁₀ using photoelectron-photoion coincidence spectroscopy and quantum chemistry. [PDF]

Sci Rep
Tran NT, Hayashi T, Iwayama H, Ishikawa K.   +3 more
europepmc   +1 more source

Deterministic hBN Bubbles as a Versatile Platform for Studies on Single‐Photon Emitters

Advanced Functional Materials, EarlyView.
Single‐photon emitters (SPEs) in hBN are promising for quantum technologies; however, in exfoliated samples their activation is required, limiting reproducibility of previous studies. This work introduces a large‐area MOVPE‐grown hBN platform that hosts SPEs without prior activation.
Piotr Tatarczak, Tomasz Fąs, Jan Pawłowski, Aleksandra Krystyna Dąbrowska, Jan Suffczyński, Mateusz Tokarczyk, Piotr Wróbel, Andrzej Wysmołek, Johannes Binder   +8 more
wiley   +1 more source