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| Preprint |
Authors |
Date
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Reviews & Comments |
Intersect |
Actions |
| Solvation and Aggregation of Meta-aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study |
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8th Jan 2018 |
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Bookmark |
| Density Functional Theory, Atoms in Molecule and Becke Surface Studies on the Interaction Mechanism in Dioxin Imprinted Polymers |
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Oct 2017 |
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| Fast Treatment of Noncovalent Packing Using Dispersion-Corrected 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 Open-Source 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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| Source-free exchange-correlation 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 spin-isospin properties---a 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 angle-resolved 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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| Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized 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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| First-principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond. |
J. C. A. Prentice, R. J. N. . B. Monserrat |
Jan 2017 |
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