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Solvation and Aggregation of Metaaminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study 

8th Jan 2018 


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Density Functional Theory, Atoms in Molecule and Becke Surface Studies on the Interaction Mechanism in Dioxin Imprinted Polymers 

Oct 2017 


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Fast Treatment of Noncovalent Packing Using DispersionCorrected Harris Approximate Density Functional Theory 
A. B. Sharapov, G. Hutchison, 
Aug 2017 


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Scalable Nuclear Density Functional Theory with Sky3D. 
M. Afibuzzaman, H. M. A. . B. Schuetrumpf 
Jul 2017 


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Towards a systematic strategy for defining a power counting in the construction of the energy density functional theory. 
C. Yang, D. L. . M. Grasso 
Jun 2017 


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How Large is the Elephant in the Density Functional Theory Room?. 
F. Jensen 
May 2017 


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An OpenSource Framework for $N$Electron Dynamics: II. Hybrid Density Functional Theory/Configuration Interaction Methodology. 
G. Hermann, J. C. T. . V. Pohl 
Apr 2017 


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Sourcefree exchangecorrelation magnetic fields in density functional theory. 
S. Sharma, A. S. . E. K. U. G. . J. K. Dewhurst 
Apr 2017 


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Microscopic studies on nuclear spinisospin propertiesa personal perspective on covariant density functional theory. 
H. Liang 
Mar 2017 


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Frontier molecular orbitals of single molecules adsorbed on thin insulating films supported by a metal substrate: A simplified density functional theory approach. 
I. Scivetti, M. Persson 
Mar 2017 


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Numerical Methods for the Inverse Problem of Density Functional Theory. 
D. Jensen, A. Wasserman 
Mar 2017 


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Band splitting and Weyl nodes in trigonal tellurium studied by angleresolved photoemission spectroscopy and density functional theory. 
K. Nakayama, K. Y. . M. K. . S. S. . K. S. . T. O. . T. S. . T. Takahashi 
Mar 2017 


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Density functional theory for dense nematics with steric interactions. 
X. Zheng, P. P. . J. M. T. . E. G. Virga 
Mar 2017 


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Optimal transport with Coulomb cost and the semiclassical limit of Density Functional Theory. 
U. Bindini, L. D. Pascale 
Feb 2017 


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Laplaciandependent models of the kinetic energy density: Applications in subsystem density functional theory with metageneralized gradient approximation functionals. 
S.
, Miga, L. A. C. . E. F. . F. D. Sala 
Feb 2017 


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Chlorine and Bromine Isotope Fractionation of Halogenated Organic Compounds in Electron Impact Ion Source and Interpretation Using Density Functional Theory Calculations. 
C. Tang, Z. S. . J. T. . C. T. . S. X. . J. L. . Y. F. . X. Peng 
Feb 2017 


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Density Functional Theory is Not Straying from the Path toward the Exact Functional. 
K. P. Kepp 
Feb 2017 


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Wavelet Scattering Regression of Quantum Chemical Energies. 
M. Hirn, St, N. P. P. Mallat 
Jan 2017 


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Nonequilibrium Anderson model made simple with density functional theory 
S. Kurth, G. Stefanucci, 
Jan 2017 


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Firstprinciples study of the dynamic JahnTeller distortion of the neutral vacancy in diamond. 
J. C. A. Prentice, R. J. N. . B. Monserrat 
Jan 2017 


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