Erratum: “Water wettability of graphene and graphite, optimization of solid-liquid interaction force fields, and insights from mean-field modeling” [J. Chem. Phys. 151, 114701 (2019)]

2019 ◽  
Vol 151 (20) ◽  
pp. 209901
Author(s):  
Bladimir Ramos-Alvarado
Keyword(s):  
Force Fields ◽  
Mean Field ◽  
Interaction Force ◽  
Chem Phys ◽  
Field Modeling ◽  
Water Wettability ◽  
Solid Liquid

scholarly journals Simultaneous Use Of Class-i And Class-ii Force Fields In CHARMM For Solid-liquid Multiphase Simulation Of Protein-surface Interaction

2009 ◽  
Vol 96 (3) ◽  
pp. 405a-406a ◽  
Author(s):  
Pradip K. Biswas ◽  
Chris O. O'Brien ◽  
Steve J. Stuart ◽  
Robert A. Latour ◽  
Bernard R. Brooks
Keyword(s):  
Force Fields ◽  
Class Ii ◽  
Surface Interaction ◽  
Class I ◽  
Protein Surface ◽  
Simultaneous Use ◽  
Solid Liquid

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

scholarly journals Low-Cost Molecular Excited States from a State-Averaged Resonating Hartree-Fock Approach

2019 ◽  
Author(s):  
Jacob Nite ◽  
Carlos A. Jimenez-Hoyos
Keyword(s):  
Excited States ◽  
Configuration Interaction ◽  
Low Cost ◽  
Computational Cost ◽  
Mean Field ◽  
Chem Phys ◽  
Spin Projection ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Orbital Relaxation

Quantum chemistry methods that describe excited states on the same footing as the ground state are generally scarce. In previous work, Gill et al. (J. Phys. Chem. A 112, 13164 (2008)) and later Sundstrom and Head-Gordon (J. Chem. Phys. 140, 114103 (2014)) considered excited states resulting from a non-orthogonal configuration interaction (NOCI) on stationary solutions of the Hartree–Fock equations. We build upon those contributions and present the state-averaged resonating Hartree–Fock (sa-ResHF) method, which differs from NOCI in that spin-projection and orbital relaxation effects are incorporated from the onset. Our results in a set of small molecules (alanine, formaldehyde, acetaldehyde, acetone, formamide, and ethylene) suggest that sa-ResHF excitation energies are a notable improvement over configuration interaction singles (CIS), at a mean-field computational cost. The orbital relaxation in sa-ResHF, in the presence of a spin-projection operator, generally results in excitation energies that are closer to the experimental values than the corresponding NOCI ones.

scholarly journals Understanding Depletion Induced Like-Charge Attraction from Self-Consistent Field Model

2017 ◽  
Vol 22 (1) ◽  
pp. 95-111 ◽  
Author(s):  
Pei Liu ◽  
Manman Ma ◽  
Zhenli Xu
Keyword(s):  
Mean Field ◽  
Interaction Force ◽  
Systematic Investigation ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Anomalous Feature ◽  
Long Time ◽  
Ionic Size ◽  
Poisson Boltzmann ◽  
Force Calculation

AbstractThe interaction force between likely charged particles/surfaces is usually repulsive due to the Coulomb interaction. However, the counterintuitive like-charge attraction in electrolytes has been frequently observed in experiments, which has been theoretically debated for a long time. It is widely known that the mean field Poisson-Boltzmann theory cannot explain and predict this anomalous feature since it ignores many-body properties. In this paper, we develop efficient algorithm and perform the force calculation between two interfaces using a set of self-consistent equations which properly takes into account the electrostatic correlation and the dielectric-boundary effects. By solving the equations and calculating the pressure with the Debye-charging process, we show that the self-consistent equations could be used to study the attraction between like-charge surfaces from weak-coupling to mediate-coupling regimes, and that the attraction is due to the electrostatics-driven entropic force which is significantly enhanced by the dielectric depletion of mobile ions. A systematic investigation shows that the interaction forces can be tuned by material permittivity, ionic size and valence, and salt concentration, and that the like-charge attraction exists only for specific regime of these parameters.

scholarly journals Correction: Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions

2018 ◽  
Vol 20 (44) ◽  
pp. 28346-28347 ◽  
Author(s):  
Sadra Kashefolgheta ◽  
Ana Vila Verde
Keyword(s):  
Experimental Data ◽  
Force Fields ◽  
Chem Phys ◽  
Phys Chem Chem Phys

Correction for ‘Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions’ by Sadra Kashefolgheta et al., Phys. Chem. Chem. Phys., 2017, 19, 20593–20607.

scholarly journals Cyclic response of electrodeposited copper films. Experiments and elastic–viscoplastic mean-field modeling

2021 ◽  
Vol 153 ◽  
pp. 103685
Author(s):  
G. Girard ◽  
K. Frydrych ◽  
K. Kowalczyk-Gajewska ◽  
M. Martiny ◽  
S. Mercier
Keyword(s):  
Mean Field ◽  
Copper Films ◽  
Cyclic Response ◽  
Field Modeling
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