Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

Robert C. Chapleski; Alexander S. Ivanov; Kirk A. Peterson; Vyacheslav S. Bryantsev

doi:10.1039/d1cp02466c

Improving the theoretical description of Ln(iii)/An(iii) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02466c ◽

2021 ◽

Vol 23 (35) ◽

pp. 19558-19570

Author(s):

Robert C. Chapleski ◽

Alexander S. Ivanov ◽

Kirk A. Peterson ◽

Vyacheslav S. Bryantsev

Keyword(s):

Phosphinic Acid ◽

Theoretical Description ◽

Density Functionals ◽

Exact Exchange

Density functionals with high exact exchange (EHFX ≥ 50%) show the best agreement with CCSD(T)-DKH2 Am(iii)/Eu(iii) selectivities and MP2-DKH2 distances.

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Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

Journal of Chemical Theory and Computation ◽

10.1021/ct5008586 ◽

2015 ◽

Vol 11 (2) ◽

pp. 518-527 ◽

Cited By ~ 35

Author(s):

Samuel F. Manzer ◽

Evgeny Epifanovsky ◽

Martin Head-Gordon

Keyword(s):

Efficient Implementation ◽

Atomic Resolution ◽

Density Functionals ◽

Resolution Of The Identity ◽

Exact Exchange

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The role of exact-exchange in the theoretical description of organic-metal interfaces

International Journal of Quantum Chemistry ◽

10.1002/qua.22548 ◽

2010 ◽

Vol 110 (12) ◽

pp. 2162-2171 ◽

Cited By ~ 16

Author(s):

Fabio Della Sala ◽

Eduardo Fabiano ◽

Savio Laricchia ◽

Stefania D'Agostino ◽

Manuel Piacenza

Keyword(s):

Theoretical Description ◽

Organic Metal ◽

Exact Exchange ◽

Metal Interfaces

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The effects of exact exchange of density functionals on the evaluation of second hyperpolarizabilities of streptocyanines using sum-over-states method

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.04.006 ◽

2016 ◽

Vol 1085 ◽

pp. 40-45 ◽

Cited By ~ 5

Author(s):

Chao Wang ◽

Yizhong Yuan ◽

Xiaohui Tian ◽

Jinyu Sun ◽

Jianyong Yuan

Keyword(s):

Density Functionals ◽

Exact Exchange

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Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Molecular Physics ◽

10.1080/00268976.2018.1535673 ◽

2018 ◽

Vol 117 (9-12) ◽

pp. 1226-1241 ◽

Cited By ~ 4

Author(s):

Benjamin G. Janesko ◽

Giovanni Scalmani ◽

Michael J. Frisch

Keyword(s):

Energy Density ◽

Upper Bound ◽

Exchange Energy ◽

Density Functionals ◽

Exact Exchange

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Reducing density-driven error without exact exchange

Physical Chemistry Chemical Physics ◽

10.1039/c6cp08108h ◽

2017 ◽

Vol 19 (6) ◽

pp. 4793-4801 ◽

Cited By ~ 8

Author(s):

Benjamin G. Janesko

Keyword(s):

Hydrogen Transfer ◽

Transfer Reaction ◽

Density Functionals ◽

Hydrogen Transfer Reaction ◽

Exact Exchange ◽

Reaction Barriers ◽

Improved Performance

PBE calculations, performed non-self-consistently on densities evaluated with Rung 3.5 density functionals, give improved performance for hydrogen transfer reaction barriers.

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Density functionals and chemical bond, diatomic molecules

Journal de Chimie Physique ◽

10.1051/jcp/1989860853 ◽

1989 ◽

Vol 86 ◽

pp. 853-859 ◽

Cited By ~ 6

Author(s):

Federico Moscardó ◽

José Pérez-Jordá ◽

Emilio San-Fabián

Keyword(s):

Chemical Bond ◽

Diatomic Molecules ◽

Density Functionals

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Theoretical description of collisions in plasma : classical methods

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19797438 ◽

1979 ◽

Vol 40 (C7) ◽

pp. C7-171-C7-177 ◽

Cited By ~ 1

Author(s):

M. Gryziński

Keyword(s):

Theoretical Description

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Analysis of shear bands in slow granular flows using a frictional Cosserat model

MRS Proceedings ◽

10.1557/proc-627-bb4.3 ◽

2000 ◽

Vol 627 ◽

Author(s):

Prabhu R. Nott ◽

K. Kesava Rao ◽

L. Srinivasa Mohan

Keyword(s):

Scaling Laws ◽

Shear Bands ◽

Shear Layers ◽

Theoretical Description ◽

Field Variable ◽

Cosserat Continuum ◽

Momentum Balance ◽

Rigid Plastic ◽

Independent Field ◽

Cosserat Model

ABSTRACTThe slow flow of granular materials is often marked by the existence of narrow shear layers, adjacent to large regions that suffer little or no deformation. This behaviour, in the regime where shear stress is generated primarily by the frictional interactions between grains, has so far eluded theoretical description. In this paper, we present a rigid-plastic frictional Cosserat model that captures thin shear layers by incorporating a microscopic length scale. We treat the granular medium as a Cosserat continuum, which allows the existence of localised couple stresses and, therefore, the possibility of an asymmetric stress tensor. In addition, the local rotation is an independent field variable and is not necessarily equal to the vorticity. The angular momentum balance, which is implicitly satisfied for a classical continuum, must now be solved in conjunction with the linear momentum balances. We extend the critical state model, used in soil plasticity, for a Cosserat continuum and obtain predictions for flow in plane and cylindrical Couette devices. The velocity profile predicted by our model is in qualitative agreement with available experimental data. In addition, our model can predict scaling laws for the shear layer thickness as a function of the Couette gap, which must be verified in future experiments. Most significantly, our model can determine the velocity field in viscometric flows, which classical plasticity-based model cannot.

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