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Autor:
Yann Damour, Anthony Scemama, Mickaël Véril, Denis Jacquemin, Michel Caffarel, F. Kossoski, Pierre-François Loos
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c
Publikováno v:
Journal of Chemical Physics, 155(12):124109. American Institute of Physics
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD lacks a mathe
Publikováno v:
The Journal of chemical physics. 154(23)
Since the seminal work of Tully [J. Chem. Phys. 93, 1061 (1990)], two-level scattering models have been extensively adopted as the standard benchmark systems to assess the performance of different trajectory surface hopping methods for nonadiabatic d
Autor:
Benjamin Nebgen, Tetiana Zubatiuk, Kipton Barros, Olexandr Isayev, Nicholas Lubbers, Sergei Tretiak, Guoqing Zhou, Justin S. Smith, Christopher Koh, Roman Zubatyuk
Publikováno v:
The Journal of chemical physics. 154(24)
The Huckel Hamiltonian is an incredibly simple tight-binding model known for its ability to capture qualitative physics phenomena arising from electron interactions in molecules and materials. Part of its simplicity arises from using only two types o
Autor:
Roland Roth, Nikolas Ditz
Publikováno v:
The Journal of chemical physics. 154(20)
If, in a hard sphere fluid, a single (test) particle is fixed, the other particles display a density profile that possesses long-ranged oscillations. Surprisingly, one can show via classical density functional theory that it takes a simple, purely re
Autor:
Giuseppe Graziano
Publikováno v:
The Journal of chemical physics. 154(18)
It is pointed out that the unexpected result that the magnitude of the reversible work of cavity creation in ethylene glycol proves to be larger than that in water [I. Sedov and T. Magsumov, J. Chem. Phys. 153, 134501 (2020)] could be due to that (a)
Publikováno v:
The Journal of chemical physics. 154(23)
Post-self-consistent dispersion corrections are now the norm when applying density-functional theory to systems where non-covalent interactions play an important role. However, there is a wide range of base functionals and dispersion corrections avai
Autor:
Beth A. Lindquist
Publikováno v:
The Journal of chemical physics. 154(17)
Inverse design strategies have proven highly useful for the discovery of interaction potentials that prompt self-assembly of a variety of interesting structures. However, often the optimized particle interactions do not have a direct relationship to
Publikováno v:
The Journal of chemical physics. 154(22)
Controlling the thermochemistry and kinetics of chemical reactions is a central problem in chemistry. Among factors permitting this control, the substituent effect constitutes a remarkable example. Here, we develop a model accounting for the effect o
Autor:
Abhilasha Batra, Rati Sharma
Publikováno v:
The Journal of chemical physics. 154(19)
Biological processes at the cellular level are stochastic in nature, and the immune response system is no different. Therefore, models that attempt to explain this system need to also incorporate noise or fluctuations that can account for the observe