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pro vyhledávání: '"Coudert, François"'
Autor:
Coudert, François-Xavier
Publikováno v:
J. Non-Cryst. Solids, 2023, 615, 122423
We reproduced the simulations described in Wang et al [J. Non-Cryst. Sol., 498 (2018) 294-304] and found we could not obtain the results reported. The root cause was identified to be incorrect atom masses in the original simulation files. As a conseq
Externí odkaz:
http://arxiv.org/abs/2305.14958
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing number of
Externí odkaz:
http://arxiv.org/abs/2202.09886
There is an increasing interest in the amorphous states of metal-organic frameworks (MOFs) and porous coordination polymers, which can be produced by pressure-induced amorphization, temperature-induced amorphization, melt-quenching, ball-milling, irr
Externí odkaz:
http://arxiv.org/abs/2202.07059
Autor:
Singh, Sobhit, Lang, Logan, Dovale-Farelo, Viviana, Herath, Uthpala, Tavadze, Pedram, Coudert, François-Xavier, Romero, Aldo H.
Publikováno v:
Computer Physics Communications 267, 108068 (2021)
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of this pack
Externí odkaz:
http://arxiv.org/abs/2012.04758
Autor:
Coudert, François-Xavier
Publikováno v:
Acc. Chem. Res. 2020, 53 (7), 1342-1350
Liquids under confinement differ in behavior from their bulk counterparts and can acquire properties that are specific to the confined phase and linked to the nature and structure of the host matrix. While confined liquid water is not a new topic of
Externí odkaz:
http://arxiv.org/abs/2004.08192
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Publikováno v:
Nature Communications, 2020, 11, 1566
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot properly des
Externí odkaz:
http://arxiv.org/abs/1911.04987
Autor:
Yan, Jingjing, Wilbraham, Liam, Basa, Prem N., Shuettel, Mischa, MacDonald, John C., Ciofini, Ilaria, Coudert, François-Xavier, Burdette, Shawn C.
Publikováno v:
Inorg. Chem. 2018, 57 (23) 15009-15022
Azobenzene has become a ubiquitous component of functional molecules and polymeric materials because of the light-induced trans-cis isomerization of the diazene group. In contrast, there are very few applications utilizing azobenzene luminescence, si
Externí odkaz:
http://arxiv.org/abs/1907.08181
Autor:
Coudert, François-Xavier
Publikováno v:
Adv. Theory Simul., 2019, 2, 1900131
Driven by the recent rapid increase in the number of materials databases published (open and commercial), I discuss here some perspectives on the growing need for standardized, interoperable, open databases. The field of computational materials disco
Externí odkaz:
http://arxiv.org/abs/1907.02791
Autor:
Ferlat, Guillaume, Hellgren, Maria, Coudert, François-Xavier, Hay, Henri, Mauri, Francesco, Casula, Michele
Publikováno v:
Physical Review Materials, 3, 063603 (2019)
The cohesive energies and structural properties of recently predicted, and never synthesized, B$_2$O$_3$ polymorphs are investigated from first principles using density functional theory and high-accuracy many-body methods, namely, the random phase a
Externí odkaz:
http://arxiv.org/abs/1906.10605