Zobrazeno 1 - 10
of 87
pro vyhledávání: '"Sowa, Jakub K."'
Autor:
Sowa, Jakub K., Rossky, Peter J.
The use of machine learning (ML) algorithms in molecular simulations has become commonplace in recent years. There now exists, for instance, a multitude of ML force field algorithms that have enabled simulations approaching ab initio level accuracy a
Externí odkaz:
http://arxiv.org/abs/2410.14498
Autor:
Sowa, Jakub K., Cadena, Danielle M., Mehmood, Arshad, Levine, Benjamin G., Roberts, Sean T., Rossky, Peter J.
Publikováno v:
J. Phys. Chem. C 2024, 128, 21, 8724-8731
Surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands which exert significant effects on their optoelectronic properties and chemical stability. Experimentally, binding geometries of such ligands are typically investig
Externí odkaz:
http://arxiv.org/abs/2403.18779
Autor:
Bian, Xinya, Chen, Zhixin, Sowa, Jakub K., Evangeli, Charalambos, Limburg, Bart, Swett, Jacob L., Baugh, Jonathan, Briggs, G. Andrew D., Anderson, Harry L., Mol, Jan A., Thomas, James O.
The interplay between nuclear and electronic degrees of freedom strongly influences molecular charge transport. Herein, we report on transport through a porphyrin dimer molecule, weakly coupled to graphene electrodes, that displays sequential tunneli
Externí odkaz:
http://arxiv.org/abs/2202.12682
Autor:
Thomas, James O., Sowa, Jakub K., Limburg, Bart, Bian, Xinya, Evangeli, Charalambos, Swett, Jacob L., Tewari, Sumit, Baugh, Jonathan, Schatz, George C., Briggs, G. Andrew D., Anderson, Harry L., Mol, Jan A.
Many-body electron interactions are at the heart of chemistry and solid-state physics. Understanding these interactions is crucial for the development of molecular-scale quantum and nanoelectronic devices. Here, we investigate single-electron tunneli
Externí odkaz:
http://arxiv.org/abs/2105.00487
Autor:
Sowa, Jakub K., Marcus, Rudolph A.
Publikováno v:
J. Chem. Phys. 154, 034110 (2021)
Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer approach is
Externí odkaz:
http://arxiv.org/abs/2102.04637
Publikováno v:
J. Phys. Chem. C 123 (7), 4103-4108 (2019)
Thermoelectric energy conversion is perhaps the most promising of the potential applications of molecular electronics. Ultimately, it is desirable for this technology to operate at around room temperature, and it is therefore important to consider th
Externí odkaz:
http://arxiv.org/abs/2006.15204
Publikováno v:
J. Chem. Phys. 153, 034301 (2020)
Photochromic molecular structures constitute a unique platform for constructing molecular switches, sensors and memory devices. One of their most promising applications is as light-switchable electron acceptor or donor units. Here, we investigate a p
Externí odkaz:
http://arxiv.org/abs/2006.13896
Publikováno v:
The Journal of Chemical Physics 152 (6), 064103 (2020)
Marcus and Landauer-Buttiker approaches to charge transport through molecular junctions describe two contrasting mechanisms of electronic conduction. In previous work, we have shown how these charge transport theories can be unified in the single-lev
Externí odkaz:
http://arxiv.org/abs/1912.11003
Autor:
Harzheim, Achim, sowa, Jakub K., Swett, Jacob L., Briggs, G. Andrew D., Mol, Jan A., Gehring, Pascal
Publikováno v:
Phys. Rev. Research 2, 013140 (2020)
The power factor of a thermoelectric device is a measure of the heat-to-energy conversion efficiency in nanoscopic devices. Yet, even as interest in low-dimensional thermoelectric materials has increased, experimental research on what influences the
Externí odkaz:
http://arxiv.org/abs/1906.05401
Autor:
Thomas, James O., Limburg, Bart, Sowa, Jakub K., Willick, Kyle, Baugh, Jonathan, Briggs, G. Andrew D., Gauger, Erik M., Anderson, Harry L., Mol, Jan A.
Publikováno v:
Nat. Commun. 10, 4628 (2019)
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely, gaining a
Externí odkaz:
http://arxiv.org/abs/1812.07562