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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
National licenceAmerican Institute of Physics | 2010|Publisher: American Institute of Physics -
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
National licenceAmerican Institute of Physics | 2005|Publisher: American Institute of Physics -
Perspective: Fifty years of density-functional theory in chemical physics
Free accessAmerican Institute of Physics | 2014|Publisher: American Institute of Physics -
Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
American Institute of Physics | 2014|Publisher: American Institute of Physics -
The metallization and superconductivity of dense hydrogen sulfide
American Institute of Physics | 2014|Publisher: American Institute of Physics -
An efficient and near linear scaling pair natural orbital based local coupled cluster method
National licenceAmerican Institute of Physics | 2013|Publisher: American Institute of Physics -
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Perspective: Coarse-grained models for biomolecular systems
Free accessAmerican Institute of Physics | 2013|Publisher: American Institute of Physics -
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
American Institute of Physics | 2013|Publisher: American Institute of Physics -
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Long-range correlation energy calculated from coupled atomic response functions
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Free accessAmerican Institute of Physics | 2012|Publisher: American Institute of Physics -
Identification of slow molecular order parameters for Markov model construction
National licenceAmerican Institute of Physics | 2013|Publisher: American Institute of Physics -
Accurate and efficient algorithm for Bader charge integration
National licenceAmerican Institute of Physics | 2011|Publisher: American Institute of Physics -
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Improved initial guess for minimum energy path calculations
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Accurate statistical associating fluid theory for chain molecules formed from Mie segments
Free accessAmerican Institute of Physics | 2013|Publisher: American Institute of Physics -
Electronic and thermoelectric properties of few-layer transition metal dichalcogenides
American Institute of Physics | 2014|Publisher: American Institute of Physics -
Canonical sampling through velocity rescaling
National licenceAmerican Institute of Physics | 2007|Publisher: American Institute of Physics -
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
National licenceAmerican Institute of Physics | 2013|Publisher: American Institute of Physics
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