selected publications
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academic article
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The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals.
2D Materials.
5.
2018
A Strategy to Suppress Phonon Transport in Molecular Junctions Using π-Stacked Systems.
The Journal of Physical Chemistry C.
121.
2017
Complex band structure and electronic transmission eigenchannels.
The Journal of Chemical Physics.
147.
2017
Dynamic breaking of a single gold bond.
Nature Communications.
8.
2017
The atomic simulation environment—a Python library for working with atoms.
Journal of Physics Condensed Matter.
29.
2017
Close relation between quantum interference in molecular conductance and diradical existence.
Proceedings of the National Academy of Sciences of the United States of America.
113.
2016
Tuning Conductance in Aromatic Molecules: Constructive and Counteractive Substituent Effects.
The Journal of Physical Chemistry C.
120.
2016
Illusory Connection between Cross-Conjugation and Quantum Interference.
The Journal of Physical Chemistry C.
119.
2015
Interference enhanced thermoelectricity in quinoid type structures.
The Journal of Chemical Physics.
142.
2015
Reply to "Comment on 'Breakdown of Interference Rules in Azulene, a Nonalternant Hydrocarbon'"..
Nano Letters.
15.
2015
Breakdown of interference rules in azulene, a nonalternant hydrocarbon..
Nano Letters.
14.
2014
Quantum interference in off-resonant transport through single molecules.
Physical Review B.
90.
2014
Understanding the length dependence of molecular junction thermopower.
The Journal of Chemical Physics.
140.
2014
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Energy level alignment and quantum conductance of functionalized metal-molecule junctions: density functional theory versus GW calculations..
The Journal of Chemical Physics.
2013