Zobrazeno 1 - 10
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pro vyhledávání: '"Alfè A"'
Basis set incompleteness error (BSIE) is a common source of error in quantum chemistry (QC) calculations, but it has not been comprehensively studied in fixed-node Diffusion Monte Carlo (FN-DMC) calculations. FN-DMC, being a projection method, is oft
Externí odkaz:
http://arxiv.org/abs/2412.00368
Autor:
Della Pia, Flaviano, Zen, Andrea, Kapil, Venkat, Thiemann, Fabian L., Alfè, Dario, Michaelides, Angelos
Water confined in nanoscale cavities plays a crucial role in everyday phenomena in geology and biology, as well as technological applications at the water-energy nexus. However, even understanding the basic properties of nano-confined water is extrem
Externí odkaz:
http://arxiv.org/abs/2406.18448
Autor:
Popoola, Inioluwa Christianah, Shi, Benjamin Xu, Berger, Fabian, Zen, Andrea, Alfè, Dario, Michaelides, Angelos, Al-Hamdani, Yasmine S.
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction between CO
Externí odkaz:
http://arxiv.org/abs/2406.03795
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a delicate in
Externí odkaz:
http://arxiv.org/abs/2402.13059
Publikováno v:
J. Chem. Theory Comput. 2024
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints, which is a
Externí odkaz:
http://arxiv.org/abs/2402.01458
Publikováno v:
J. Chem. Phys. 159, 204708 (2023)
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use as curren
Externí odkaz:
http://arxiv.org/abs/2308.15160
Autor:
Grazioli, C., Alfè, Dario, Krishnakumar, S. R., Gupta, Subhra Sen, Veronese, M., Turchini, S., Bonini, Nicola, Corso, Andrea Dal, Sarma, D. D., Baroni, Stefano, Carbone, C.
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed experimentally, using x-ray magnetic circular dichroism (XMCD) and lin
Externí odkaz:
http://arxiv.org/abs/2307.11586
Autor:
De Angelis, Dario, Presel, Francesco, Jabeen, Naila, Bignardi, Luca, Lizzit, Daniel, Lacovig, Paolo, Lizzit, Silvano, Montini, Tiziano, Fornasiero, Paolo, Alfè, Dario, Baraldi, Alessandro
Publikováno v:
Carbon, 157 (2020) 350-357
A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxial graphene and titanium dioxide nanoparticles. In particular, it has
Externí odkaz:
http://arxiv.org/abs/2305.06708
Autor:
Blesio, German G., Pourovskii, Leonid V., Aichhorn, Markus, Pozzo, Monica, Alfè, Dario, Mravlje, Jernej
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be influenced
Externí odkaz:
http://arxiv.org/abs/2304.13962
Autor:
Federico Loi, Luca Bignardi, Deborah Perco, Andrea Berti, Paolo Lacovig, Silvano Lizzit, Aras Kartouzian, Ulrich Heiz, Dario Alfè, Alessandro Baraldi
Publikováno v:
Small Structures, Vol 5, Iss 11, Pp n/a-n/a (2024)
The concept of preferential atomic and molecular adsorption site is of primary relevance in heterogeneous catalysis. In the case of ultrasmall size‐selected clusters, distinguishing the role played by each atom in a reaction is extremely challengin
Externí odkaz:
https://doaj.org/article/59ba91692c494b2dbab8a5e2e6ad5dea
