Zobrazeno 1 - 10
of 39
pro vyhledávání: '"Ali Kachmar"'
Autor:
Waldemar Kaiser, Marcelo Carignano, Asma A. Alothman, Edoardo Mosconi, Ali Kachmar, William A. Goddard, Filippo De Angelis
Publikováno v:
The Journal of Physical Chemistry Letters. 12:11886-11893
First-principles molecular dynamics (FPMD) represents a valuable tool to probe dynamical properties of metal-halide perovskites (MHPs) which are key to their success in optoelectronic devices. Most FPMD studies rely on generalized gradient approximat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::496c90465b10e94b2209b9be3de04c64
https://doi.org/10.1021/acs.jpclett.1c03428
https://doi.org/10.1021/acs.jpclett.1c03428
Autor:
Eros Radicchi, Edoardo Mosconi, Ali Kachmar, Filippo De Angelis, Beatrice Bizzarri, Francesca Nunzi
Publikováno v:
The Journal of Physical Chemistry Letters
We employ a fine-tuned theoretical framework, combiningab initiomolecular dynamics (AIMD), density functional theory (DFT), and time-dependent (TD) DFT methods, to investigate the interactions and optical properties of the iodoplumbates within the lo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06891b222c7d26bdff950955998f662b
https://doi.org/10.1021/acs.jpclett.0c01890
https://doi.org/10.1021/acs.jpclett.0c01890
Publikováno v:
The Journal of Physical Chemistry C. 123:4056-4063
Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH3NH3SnI3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fa3bbb2b252742ad59680b4ccd812e67
https://doi.org/10.1021/acs.jpcc.8b11651
https://doi.org/10.1021/acs.jpcc.8b11651
Autor:
Ali Kachmar, Wissam A. Saidi
Publikováno v:
The Journal of Physical Chemistry Letters. 9:7090-7097
Temperature can have a dramatic effect on the solar efficiency of methylammonium lead iodide (CH3NH3PbI3) absorbers due to changes in the electronic structure of the system even within the range of...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::29d6ba497bcfef8b0d1dba1bff2216a2
https://doi.org/10.1021/acs.jpclett.8b03164
https://doi.org/10.1021/acs.jpclett.8b03164
Publikováno v:
The Journal of Physical Chemistry C. 121:1399-1403
Layered materials are the best candidates for thermoelectric application due to their in-plane low thermal conductivity that is a key property to achieve high efficiency. Owing to that, here we present our investigations on electronic as well as ther
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::86039c8ea84f21e3a8ac880eaa9e70b0
https://doi.org/10.1021/acs.jpcc.6b08067
https://doi.org/10.1021/acs.jpcc.6b08067
Publikováno v:
The Journal of Physical Chemistry C. 120:16259-16270
Using density functional theory in combination with the nonequilibrium Green’s function formalism we study the role of organic (methylammonium, MA) and inorganic (cesium, Cs) cations on the electronic transport and optical properties of single crys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::306340675d15260d6d3f8e3d4fb92b46
https://doi.org/10.1021/acs.jpcc.6b01818
https://doi.org/10.1021/acs.jpcc.6b01818
Publikováno v:
Scientific Reports
Scientific Reports, Vol 9, Iss 1, Pp 1-10 (2019)
Scientific Reports, Vol 9, Iss 1, Pp 1-10 (2019)
We present the enhanced properties observed in the phase change memory alloy Ge2Sb2Te5 (GST) when doped with arsenic. Although arsenic is known as a toxic element, our observations show that significant improvement can be obtained in GST systems on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4167f4104df7c68e785244a1f63ca58e
https://pubmed.ncbi.nlm.nih.gov/31506508
https://pubmed.ncbi.nlm.nih.gov/31506508
Autor:
Kai, Yang, Ali, Kachmar, Bu, Wang, N M Anoop, Krishnan, Magdalena, Balonis, Gaurav, Sant, Mathieu, Bauchy
Publikováno v:
The Journal of chemical physics. 149(9)
Amorphous TiO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::792596c82d7c77046cf7f23eeea618ba
https://pubmed.ncbi.nlm.nih.gov/30195301
https://pubmed.ncbi.nlm.nih.gov/30195301
Autor:
Ali Kachmar, William A. Goddard
Na is known to deliver very low energy capacity for sodium intercalation compared to Lithium. In this study, we use quantum mechanics based metadynamics simulations to obtain the free energy landscape for sodium ion intercalation from Dimethyl sulfox
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0718409ad4537019681229474756cbd6
https://resolver.caltech.edu/CaltechAUTHORS:20180724-154352673
https://resolver.caltech.edu/CaltechAUTHORS:20180724-154352673
Publikováno v:
Scientific Reports
Scientific Reports, Vol 9, Iss 1, Pp 1-9 (2019)
Scientific Reports, Vol 9, Iss 1, Pp 1-9 (2019)
Understanding the degradation mechanisms of lead-halide perovskites (CH3NH3PbI3) under exposure to liquid/aerosol water is an essential problem within the photovoltaic community. Herein we investigate both the static and the dynamic properties of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae723f62b7857578f8da869394eba091
https://pubmed.ncbi.nlm.nih.gov/30679543
https://pubmed.ncbi.nlm.nih.gov/30679543