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Microscopic studies on nuclear spinisospin propertiesa personal perspective on covariant density functional theory. 
H. Liang 
27th Mar 2017 
0 

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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 
27th Mar 2017 
0 

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Numerical Methods for the Inverse Problem of Density Functional Theory. 
D. Jensen, A. Wasserman 
16th Mar 2017 
2 

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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 
6th Mar 2017 
0 

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Density functional theory for dense nematics with steric interactions. 
X. Zheng, P. P. . J. M. T. . E. G. Virga 
3rd Mar 2017 
0 

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Optimal transport with Coulomb cost and the semiclassical limit of Density Functional Theory. 
U. Bindini, L. D. Pascale 
17th Feb 2017 
1 

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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 
15th Feb 2017 
NA 

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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 
9th Feb 2017 
0 

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Density Functional Theory is Not Straying from the Path toward the Exact Functional. 
K. P. Kepp 
6th Feb 2017 
23 

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Wavelet Scattering Regression of Quantum Chemical Energies. 
M. Hirn, St, N. P. P. Mallat 
10th Jan 2017 
10 

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Nonequilibrium Anderson model made simple with density functional theory 
S. Kurth, G. Stefanucci, 
10th Jan 2017 
1 

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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 
7th Jan 2017 
1 

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Distal [FeS]Cluster Coordination in [NiFe]Hydrogenase Facilitates Intermolecular Electron Transfer 
A. Petrenko, M. Stein, 
6th Jan 2017 
NA 

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TightBinding Approximations to TimeDependent Density Functional Theory  a fast approach for the calculation of electronically excited states 
R. Rü... L. Visscher 
May 2016 
2 

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Ground state structure of BaFeO$_{3}$: Density Functional Theory Calculations 
G. Rahman, S. Sarwar, 
Apr 2016 
1 

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TimeDependent Density Functional Theory Beyond KohnSham Slater Determinants 
J. I. Fuks... N. T. Maitra 
Apr 2016 
1 

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Nuclear chiral and magnetic rotation in covariant density functional theory 
J. Meng, P. Zhao, 
Apr 2016 
NA 

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Achieving accurate ionization potential of semiconductors by the efficient KohnSham scheme of density functional theory 
L. Ye, 
Apr 2016 
1 

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Cohesive properties of noble metals by van der Waalscorrected Density Functional Theory 
A. Ambrosetti, P. L. Silvestrelli, 
Mar 2016 
1 

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Fission fragment charge and mass distributions in 239Pu(n,f) in the adiabatic nuclear energy density functional theory 
D. Regnier... M. Verriere 
Mar 2016 
NA 

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