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Pronervon T

Known as: Scheffler Brand of Temazepam 
 
National Institutes of Health

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Temazepam

Papers overview

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2018
2018
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions.
Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko… Expand
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2017
2017
A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.
A methodology to account for nonelectrostatic interactions in Quantum Mechanical (QM)/Molecular Mechanics (MM) approaches is… Expand
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2017
2017
The AFLOW Fleet for Materials Discovery
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With… Expand
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2016
2016
Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.
We analyze the energy landscape of the sixth crystal structure prediction blind test targets with various first principles and… Expand
2016
2016
Efficient modelling of linear electronic polarization in materials using atomic response functions
The study of matter interacting with external fields is important to understand and design materials with desired (opto… Expand
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Highly Cited
2015
Highly Cited
2015
First-Principles Molecular Structure Search with a Genetic Algorithm
The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and… Expand
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Highly Cited
2014
Highly Cited
2014
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning.
Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion… Expand
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Highly Cited
2013
Highly Cited
2013
Many-body dispersion interactions in molecular crystal polymorphism.
Polymorphs of molecular crystals are often very close in energy, yet they may possess very different physical and chemical… Expand
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Highly Cited
2012
Highly Cited
2012
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials… Expand
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2012
2012
Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.
We study the initial steps of the interaction of water molecules with two unsolvated peptides: Ac-Ala(5)-LysH(+) and Ac-Ala(8… Expand
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