Zobrazeno 1 - 10
of 133
pro vyhledávání: '"Scherlis, Damian"'
Autor:
Banerjee, Debarshi, Azizi, Khatereh, Egan, Colin K., Donkor, Edward Danquah, Malosso, Cesare, Di Pino, Solana, Miron, Gonzalo Diaz, Stella, Martina, Sormani, Giulia, Hozana, Germaine Neza, Monti, Marta, Morzan, Uriel N., Rodriguez, Alex, Cassone, Giuseppe, Jelic, Asja, Scherlis, Damian, Hassanali, Ali
Publikováno v:
Chem. Phys. Rev. 5, 021308 (2024)
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has been a tremendous growth in the use of data-driven approaches to develo
Externí odkaz:
http://arxiv.org/abs/2403.06236
Autor:
Di Pino, Solana, Donkor, Edward Danquah, Sánchez, Verónica M., Rodriguez, Alex, Cassone, Giuseppe, Scherlis, Damian, Hassanali, Ali
Publikováno v:
J. Phys. Chem. B, 2023, 127(45), 9822-9832
The structure of the excess proton in liquid water has been the subject of lively debate from both experimental and theoretical fronts for the last century. Fluctuations of the proton are typically interpreted in terms of limiting states referred to
Externí odkaz:
http://arxiv.org/abs/2308.15319
Autor:
Di Pino, Solana, Sirkin, Yamila A. Perez, Morzan, Uriel N., Sánchez, Verónica M., Hassanali, Ali, Scherlis, Damian A.
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from experiments and
Externí odkaz:
http://arxiv.org/abs/2104.12513
Autor:
Ramírez, Francisco, Dundas, Daniel, Sánchez, Cristián G., Scherlis, Damian A., Todorov, Tchavdar N.
Publikováno v:
The Journal of Physical Chemistry C 2019
The so called Driven Liouville-von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a time-dependent current in a grand-canonical framework. This approach introduces a damping term in the e
Externí odkaz:
http://arxiv.org/abs/1905.04393
Akademický článek
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Publikováno v:
Proceedings of the National Academy of Sciences of the United States of America; 10/8/2024, Vol. 121 Issue 41, p1-14, 21p
Akademický článek
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We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atom
Externí odkaz:
http://arxiv.org/abs/1604.08894
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to transport ha
Externí odkaz:
http://arxiv.org/abs/1604.06863
Autor:
Bustamante, Carlos M., Gadea, Esteban D., Todorov, Tchavdar N., Horsfield, Andrew, Stella, Lorenzo, Scherlis, Damian A.
Publikováno v:
Journal of Chemical Physics; 4/14/2023, Vol. 158 Issue 14, p1-11, 11p