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Dan Mendels
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Collective variables from local fluctuations
D Mendels, GM Piccini, M Parrinello
The journal of physical chemistry letters 9 (11), 2776-2781, 2018
1422018
Metadynamics with discriminants: A tool for understanding chemistry
GM Piccini, D Mendels, M Parrinello
Journal of chemical theory and computation 14 (10), 5040-5044, 2018
612018
Drift and diffusion in disordered organic semiconductors: the role of charge density and charge energy transport
D Mendels, N Tessler
The Journal of Physical Chemistry C 117 (7), 3287-3293, 2013
502013
Thermoelectricity in disordered organic semiconductors under the premise of the Gaussian disorder model and its variants
D Mendels, N Tessler
The Journal of Physical Chemistry Letters 5 (18), 3247-3253, 2014
492014
Improving collective variables: The case of crystallization
YY Zhang, H Niu, GM Piccini, D Mendels, M Parrinello
The Journal of chemical physics 150 (9), 2019
472019
Folding a small protein using harmonic linear discriminant analysis
D Mendels, G Piccini, ZF Brotzakis, YI Yang, M Parrinello
The Journal of chemical physics 149 (19), 2018
442018
Blind search for complex chemical pathways using harmonic linear discriminant analysis
V Rizzi, D Mendels, E Sicilia, M Parrinello
Journal of chemical theory and computation 15 (8), 4507-4515, 2019
282019
Solubility prediction of organic molecules with molecular dynamics simulations
Z Bjelobrk, D Mendels, T Karmakar, M Parrinello, M Mazzotti
Crystal Growth & Design 21 (9), 5198-5205, 2021
232021
Searching for entropically stabilized phases: The case of silver iodide
D Mendels, J McCarty, PM Piaggi, M Parrinello
The Journal of Physical Chemistry C 122 (3), 1786-1790, 2018
172018
A comprehensive study of the effects of chain morphology on the transport properties of amorphous polymer films
D Mendels, N Tessler
Scientific Reports 6 (1), 29092, 2016
162016
The topology of hopping in the energy domain of systems with rapidly decaying density of states
D Mendels, N Tessler
The Journal of Physical Chemistry C 117 (47), 24740-24745, 2013
142013
Field dependent thermoelectric properties of organic semiconductors--A tool to determine the nature of charge transport in materials exhibiting thermally activated transport
D Mendels, N Tessler
Journal of Applied Physics 117, 105502, 2015
102015
Collective Variables for Free Energy Surface Tailoring: Understanding and Modifying Functionality in Systems Dominated by Rare Events
D Mendels, JJ de Pablo
J. Phys. Chem. Lett., 2830–2837, 2022
72022
Rigorous analysis of image force barrier lowering in bounded geometries: application to semiconducting nanowires
Y Calahorra, D Mendels, A Epstein
Nanotechnology 25 (14), 145203, 2014
72014
Solubility of Organic Salts in Solvent–Antisolvent Mixtures: A Combined Experimental and Molecular Dynamics Simulations Approach
Z Bjelobrk, AK Rajagopalan, D Mendels, T Karmakar, M Parrinello, ...
Journal of Chemical Theory and Computation 18 (8), 4952-4959, 2022
52022
Augmented harmonic linear discriminant analysis
ZF Brotzakis, D Mendels, M Parrinello
arXiv preprint arXiv:1902.08854, 2019
42019
Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity
CA Menendez, A Mohamed, GR Perez-Lemus, AM Weiss, BW Rawe, ...
Molecules 28 (18), 6643, 2023
12023
Systematic modification of functionality in disordered elastic networks through free energy surface tailoring
D Mendels, F Byléhn, TW Sirk, JJ de Pablo
Science Advances 9 (23), eadf7541, 2023
12023
Path collective variables without paths
D Mendels, GM Piccini, M Parrinello
arXiv preprint arXiv:1803.03076, 2018
12018
Finding Efficient Collective Variables: The Case of Crystallization
YY Zhang, H Niu, GM Piccini, D Mendels, M Parrinello
arXiv preprint arXiv:1809.04903, 2018
2018
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