Computational laboratory for hybrid/organic photovoltaics, CNR-SCITEC, University of Perugia
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Thermal Effects on CH3NH3PbI3 Perovskite from Ab Initio Molecular Dynamics Simulations
MA Carignano, A Kachmar, J Hutter
The Journal of Physical Chemistry C 119 (17), 8991-8997, 2015
Structure, topology, rings, and vibrational and electronic properties of GeSe glasses across the rigidity transition: A numerical study
M Micoulaut, A Kachmar, M Bauchy, S Le Roux, C Massobrio, M Boero
Physical Review B 88 (5), 054203, 2013
Role of cations on the electronic transport and optical properties of lead-iodide perovskites
GR Berdiyorov, A Kachmar, F El-Mellouhi, MA Carignano, ...
The Journal of Physical Chemistry C 120 (30), 16259-16270, 2016
A new class of efficient electrocatalysts for the reduction of protons into hydrogen based on the [Mo2O2S2] 2+ building block
B Keita, S Floquet, JF Lemonnier, E Cadot, A Kachmar, M Benard, ...
The Journal of Physical Chemistry C 112 (4), 1109-1114, 2008
Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics
M Bauchy, A Kachmar, M Micoulaut
The Journal of chemical physics 141 (19), 194506, 2014
Effects of electron–phonon coupling on electronic properties of methylammonium lead iodide perovskites
WA Saidi, A Kachmar
The Journal of Physical Chemistry Letters 9 (24), 7090-7097, 2018
First-Principles Study of the Transport Properties in Bulk and Monolayer MX3 (M = Ti, Zr, Hf and X = S, Se) Compounds
Y Saeed, A Kachmar, MA Carignano
The Journal of Physical Chemistry C 121 (3), 1399-1403, 2017
Multi-scale modeling-based prediction of PEM Fuel Cells MEA durability under automotive operating conditions
AA Franco, R Coulon, RF de Morais, SK Cheah, A Kachmar, MA Gabriel
ECS Transactions 25 (1), 65, 2009
Host–guest adaptability within oxothiomolybdenum wheels: structures, studies in solution and DFT calculations
JF Lemonnier, S Floquet, A Kachmar, MM Rohmer, M Bénard, J Marrot, ...
Dalton Transactions, 3043-3054, 2007
Crystallization properties of arsenic doped GST alloys
VE Madhavan, M Carignano, A Kachmar, KS Sangunni
Scientific reports 9 (1), 1-10, 2019
Tuning the thermodynamic stability of oxothiomolybdenum wheels: crystal structures, studies in solution and DFT calculations
JF Lemonnier, A Kachmar, S Floquet, J Marrot, MM Rohmer, M Bénard, ...
Dalton Transactions, 4565-4574, 2008
Structural and Optical Properties of Solvated PbI2 in γ-Butyrolactone: Insight into the Solution Chemistry of Lead Halide Perovskite Precursors
E Radicchi, A Kachmar, E Mosconi, B Bizzarri, F Nunzi, F De Angelis
The journal of physical chemistry letters 11 (15), 6139-6145, 2020
Role of water on the rotational dynamics of the organic methylammonium cation: A first principles analysis
RD Hoehn, JS Francisco, S Kais, A Kachmar
Scientific reports 9 (1), 1-9, 2019
New insights in the electrocatalytic proton reduction and hydrogen oxidation by bioinspired catalysts: A DFT investigation
A Kachmar, V Vetere, P Maldivi, AA Franco
The Journal of Physical Chemistry A 114 (43), 11861-11867, 2010
Effect of Water on the Structural, Optical, and Hot-Carrier Cooling Properties of the Perovskite Material MASnI3
A Kachmar, G Berdiyorov, MEA Madjet
The Journal of Physical Chemistry C 123 (7), 4056-4063, 2019
Tetrahedral germanium in amorphous phase change materials: Exploring the isochemical scenario
M Micoulaut, A Kachmar, T Charpentier
physica status solidi (b) 249 (10), 1890-1896, 2012
Dynamic Properties of a Hexadecamolybdenum Wheel: Studies in Solution and Density Functional Theory Calculations
A Kachmar, S Floquet, JF Lemonnier, E Cadot, MM Rohmer, M Bénard
Inorganic chemistry 48 (14), 6852-6859, 2009
Mapping the free energy of lithium solvation in the Protic ionic liquid ethylammonuim nitrate: a metadynamics study
A Kachmar, M Carignano, T Laino, M Iannuzzi, J Hutter
ChemSusChem 10 (15), 3083-3090, 2017
New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics
K Yang, A Kachmar, B Wang, NMA Krishnan, M Balonis, G Sant, ...
The Journal of Chemical Physics 149 (9), 094501, 2018
Free energy landscape of sodium solvation into graphite
A Kachmar, WA Goddard III
The Journal of Physical Chemistry C 122 (35), 20064-20072, 2018
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