Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
Advanced Materials, EarlyView.This review highlights the significance of molecular simulations in expanding the understanding of metal–organic frameworks (MOFs) and improving their gas adsorption applications. The historical development and implementation of molecular simulations in the MOF field are given, high‐throughput computational screening studies used to unlock the ...
Hilal Daglar +3 more
wiley +1 more source
Mednykh's Formula via Lattice Topological Quantum Field Theories
, 2007 Mednykh proved that for any finite group G and any orientable surface S, there is a formula for #Hom(pi_1(S), G) in terms of the Euler characteristic of S and the dimensions of the irreducible representations of G. A similar formula in the nonorientable case was proved by Frobenius and Schur.
openaire +3 more sources
Computational Modeling of Reticular Materials: The Past, the Present, and the Future
Advanced Materials, EarlyView.Reticular materials are advanced materials with applications in emerging technologies. A thorough understanding of material properties at operating conditions is critical to accelerate the deployment at an industrial scale. Herein, the status of computational modeling of reticular materials is reviewed, supplemented with topical examples highlighting ...
Wim Temmerman +3 more
wiley +1 more source
Quantum effective action of multi-instanton configurations from lattice field theory [PDF]
, 2010 Pietro Faccioli
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Covalent Organic Frameworks for Photocatalysis
Advanced Materials, EarlyView.This review provides an overview of recent advances in covalent organic frameworks (COFs) for photocatalysis, focusing on sustainable energy applications like water splitting, hydrogen peroxide generation, and CO2 and N2 reduction. It discusses design principles, structure‐function relationships, challenges in COF photocatalysis, and strategies to ...
Bikash Mishra +6 more
wiley +1 more source
Quantum simulating continuum field theories with large-spin lattice models [PDF]
Gabriele Calliari +3 more
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Quantum Electrodynamics from Quantum Cellular Automata, and the Tension Between Symmetry, Locality, and Positive Energy. [PDF]
Entropy (Basel)Brun TA, Mlodinow L.
europepmc +1 more source
MONTE CARLO CALCULATION OF THE LATERAL CASIMIR FORCES BETWEEN RECTANGULAR GRATINGS WITHIN THE FORMALISM OF LATTICE QUANTUM FIELD THEORY [PDF]
, 2011 Oleg Pavlovsky, Maksim Ulybyshev
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Adsorption and Separation by Flexible MOFs
Advanced Materials, EarlyView.Flexible metal–organic frameworks (MOFs) present significant potential for gas storage and separation due to their structural dynamic. This review explores the rationale behind the flexible MOFs' enhanced working capacity and separation factors. It also addresses key challenges, including phase transition kinetics, crystal robustness, cycling, shaping,
Irena Senkovska +4 more
wiley +1 more source
Cluster dynamical mean field theory of quantum phases on a honeycomb lattice [PDF]
, 2012 Rong-Qiang He, Zhong-Yi Lu
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