Results 71 to 80 of about 725,727 (302)
Reaction blockading in charged-neutral excited-state chemistry at low collision energy
, 2019 We study an excited atom-polar molecular ion chemical reaction (Ca$^*$ + BaCl$^+$) at low temperature by utilizing a hybrid atom-ion trapping system. The reaction rate and product branching fractions are measured and compared to model calculations as a ...
Côté, Robin +7 more
core +1 more source
Grand Canonical Adaptive Resolution Simulation for Molecules with Electrons: A Theoretical Framework based on Physical Consistency [PDF]
, 2017 A theoretical scheme for the treatment of an open molecular system with electrons and nuclei is proposed. The idea is based on the Grand Canonical description of a quantum region embedded in a classical reservoir of molecules.
Bing Zhang (129) +9 more
core +2 more sources
Quantum chemical approaches to [NiFe] hydrogenase [PDF]
Essays in Biochemistry, 2017 The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes.
Vaissier, Valerie, Van Voorhis, Troy
openaire +4 more sources
Advanced Functional Materials, EarlyView.The layer‐by‐layer (LbL) assembly of coordination solids, enabled by the surface‐mounted metal‐organic framework (SURMOF) platform, is on the cusp of generating the organic counterpart of the epitaxy of inorganics. The programmable and sequential SURMOF protocol, optimized by machine learning (ML), is suited for accessing high‐quality thin films of ...
Zhengtao Xu +2 more
wiley +1 more source
Observation of Wave-Packet Branching through an Engineered Conical Intersection
Physical Review X, 2023 Analog quantum simulators, which efficiently represent model systems, have the potential to provide new insight toward naturally occurring phenomena beyond the capabilities of classical computers.
Christopher S. Wang +6 more
doaj +1 more source
Quantum phase transition in Bose-Fermi mixtures
, 2011 We study a quantum Bose-Fermi mixture near a broad Feshbach resonance at zero temperature. Within a quantum field theoretical model a two-step Gaussian approximation allows to capture the main features of the quantum phase diagram.
A. Altland +6 more
core +1 more source
Quantum Magnetic Properties in Perovskite with Anderson Localized Artificial Spin-1/2 [PDF]
, 2018 Quantum magnetic properties in a geometrically frustrated lattice of spin-1/2 magnet, such as quantum spin liquid or solid and the associated spin fractionalization, are considered key in developing a new phase of matter. The feasibility of observing the
Chen, Y. +9 more
core +2 more sources
Quantum chemical treatment of β-sitosterol molecule
Pharmaceutical Biology, 2010 Beta-sitosterol is used as a dietary supplement for lowering plasma cholesterol, and has atherosclerosis preventive, anti-inflammatory, antimicrobial, antipyretic, induced apoptosis, and anticancer effects. In order to understand the effect of the molecule we have investigated the molecule theoretically.
Kurban, Sevil +2 more
openaire +4 more sources
Advanced Functional Materials, EarlyView.This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner +9 more
wiley +1 more source
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions [PDF]
, 2017 Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space. While convolutional neural networks have proven to be the first choice
Chmiela, Stefan +5 more
core +1 more source