• 2593 Citations
  • 27 h-Index
1992 …2019
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Research Output 1992 2019

  • 2593 Citations
  • 27 h-Index
  • 89 Article
  • 3 Conference contribution
  • 1 Chapter
2019

Crystallization properties of arsenic doped GST alloys

Madhavan, V., Carignano, M., Kachmar, A. & Sangunni, K. S., 10 Sep 2019, In : Scientific reports. 9, 1, 1 p.

Research output: Contribution to journalArticle

Open Access
Arsenic
Crystallization
Transition Temperature
Temperature
Hot Temperature
2 Citations (Scopus)

Domain boundaries in Luttinger-Tisza ordered dipole lattices

Ashhab, S., Carignano, M. & Madjet, M., 28 Apr 2019, In : Journal of Applied Physics. 125, 16, 163103.

Research output: Contribution to journalArticle

dipoles
methylidyne
cubic lattices
boundary conditions
energy
5 Citations (Scopus)

Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites

Marronnier, A., Roma, G., Carignano, M., Bonnassieux, Y., Katan, C., Even, J., Mosconi, E. & De Angelis, F., 1 Oct 2019, In : Journal of Physical Chemistry C. 123, 1, p. 291-298 8 p.

Research output: Contribution to journalArticle

perovskites
halides
Cations
Lead
Positive ions
strands
Molecular dynamics
Polymers
Gels
gels
Crystal lattices
Ground state
dipoles
ground state
configurations
2018
12 Citations (Scopus)

Density of States Broadening in CH3NH3PbI3 Hybrid Perovskites Understood from ab Initio Molecular Dynamics Simulations

Zhou, L., Neukirch, A. J., Vogel, D. J., Kilin, D. S., Pedesseau, L., Carignano, M., Mohite, A. D., Even, J., Katan, C. & Tretiak, S., 13 Apr 2018, In : ACS Energy Letters. 3, 4, p. 787-793 7 p.

Research output: Contribution to journalArticle

Optoelectronic devices
Molecular dynamics
Lead
Molecular vibrations
Molecular electronics

Starch-lipid and starch-protein complexes and their application

Feng, T., Zhuang, H., Chen, F., Campanella, O., Bhopatkar, D., Carignano, M. & Hyun Park, S., 1 Jan 2018, Functional Starch and Applications in Food. Springer Singapore, p. 177-226 50 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Amylose
Linoleic acid
Starch
amylose
Lipids
4 Citations (Scopus)
Glyoxal
Stereoselectivity
Solvation
Isomerization
Tuning
2017
18 Citations (Scopus)

A surface-stabilized ozonide triggers bromide oxidation at the aqueous solution-vapour interface

Artiglia, L., Edebeli, J., Orlando, F., Chen, S., Lee, M. T., Corral Arroyo, P., Gilgen, A., Bartels-Rausch, T., Kleibert, A., Vazdar, M., Carignano, M., Francisco, J. S., Shepson, P. B., Gladich, I. & Ammann, M., 1 Dec 2017, In : Nature Communications. 8, 1, 700.

Research output: Contribution to journalArticle

ozonides
Ozone
Bromides
ozone
bromides
14 Citations (Scopus)

Critical Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulations

Carignano, M., Aravindh, S. A., Roqan, I. S., Even, J. & Katan, C., 28 Sep 2017, In : Journal of Physical Chemistry C. 121, 38, p. 20729-20738 10 p.

Research output: Contribution to journalArticle

Iodides
perovskites
iodides
Molecular dynamics
Lead
1 Citation (Scopus)
Hydrostatics
Electronic Properties
Transport Properties
hydrostatics
Transport properties
10 Citations (Scopus)
thermoelectric materials
Transport properties
Monolayers
transport properties
thermal conductivity
4 Citations (Scopus)

Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study

Kachmar, A., Carignano, M., Laino, T., Iannuzzi, M. & Hutter, J., 1 Jan 2017, In : ChemSusChem. 10, 15, p. 3083-3090 8 p.

Research output: Contribution to journalArticle

Ionic Liquids
Solvation
lithium
Lithium
Ionic liquids
3 Citations (Scopus)

Modeling polymeric gels: The role of chain flexibility on the structure of physical gels

Pereyra, R. G., Al-Maadeed, M. A. & Carignano, M., 1 Mar 2017, In : Express Polymer Letters. 11, 3, p. 199-208 10 p.

Research output: Contribution to journalArticle

flexibility
Gels
gels
Polymers
cavities
1 Citation (Scopus)

Molecular dynamics simulation of amylose-linoleic acid complex behavior in water

Feng, T., Wang, K., Zhuang, H., Bhopatkar, D., Carignano, M., Park, S. H. & Bing, F., 1 Jan 2017, In : Journal of Nanoscience and Nanotechnology. 17, 7, p. 4724-4734 11 p.

Research output: Contribution to journalArticle

Linoleic acid
Amylose
Linoleic Acid
Molecular Dynamics Simulation
Molecular dynamics
1 Citation (Scopus)

Molecular dynamics simulation of self-assembling process of ternary nanoparticle

Feng, T., Wang, K., Zhou, J., Deepak, B., Chen, F., Campanella, O., Hamaker, B. R., Carignano, M. & Zhuang, H., 1 Feb 2017, In : Nongye Gongcheng Xuebao/Transactions of the Chinese Society of Agricultural Engineering. 33, 3, p. 300-306 7 p.

Research output: Contribution to journalArticle

molecular dynamics
nanoparticles
Molecular Dynamics Simulation
Nanoparticles
Amylose
2016
26 Citations (Scopus)

A close examination of the structure and dynamics of HC(NH2)2PbI3 by MD simulations and group theory

Carignano, M., Saeed, Y., Aravindh, S. A., Roqan, I. S., Even, J. & Katan, C., 2016, In : Physical Chemistry Chemical Physics. 18, 39, p. 27109-27118 10 p.

Research output: Contribution to journalArticle

Group theory
group theory
examination
iodides
Temperature
11 Citations (Scopus)
electrostatics
electronic structure
dipole moments
molecules
metal halides
2 Citations (Scopus)

Dynamic Heterogeneity in the Monoclinic Phase of CCl4

Caballero, N. B., Zuriaga, M., Carignano, M. & Serra, P., 4 Feb 2016, In : Journal of Physical Chemistry B. 120, 4, p. 860-865 6 p.

Research output: Contribution to journalArticle

Carbon tetrachloride
Molecules
Carbon Tetrachloride
carbon tetrachloride
Crystal orientation
15 Citations (Scopus)

Hydrogen bonding and orientation effects on the accommodation of methylamine at the air-water interface

Hoehn, R., Carignano, M., Kais, S., Zhu, C., Zhong, J., Zeng, X. C., Francisco, J. S. & Gladich, I., 7 Jun 2016, In : Journal of Chemical Physics. 144, 21, 214701.

Research output: Contribution to journalArticle

accommodation
Amines
Hydrogen bonds
Aerosols
aerosols
61 Citations (Scopus)

Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites

Even, J., Carignano, M. & Katan, C., 28 Mar 2016, In : Nanoscale. 8, 12, p. 6222-6236 15 p.

Research output: Contribution to journalArticle

Plastics
Group theory
Crystals
Molecular dynamics
Semiconductor materials
1 Citation (Scopus)

Optoelectronics Properties Tunability by Controlled Deformation

Alharbi, F., Serra, P., Carignano, M. & Kais, S., 4 May 2016, In : Journal of Physics: Conference Series. 707, 1, 012010.

Research output: Contribution to journalArticle

energy levels
quantum wells
oscillations
electrons
perovskites
30 Citations (Scopus)
Iodides
perovskites
Transport properties
iodides
Density functional theory
3 Citations (Scopus)

Theoretical insights into hybrid perovskites for photovoltaic applications

Even, J., Boyer-Richard, S., Carignano, M., Pedesseau, L., Jancu, J. M. & Katan, C., 2016, Physics and Simulation of Optoelectronic Devices XXIV. SPIE, Vol. 9742. 97421A

Research output: Chapter in Book/Report/Conference proceedingConference contribution

perovskites
Solid state physics
Hamiltonians
solid state physics
Optoelectronic devices
2015
8 Citations (Scopus)

Ab initio study of the reaction of ozone with bromide ion

Gladich, I., Francisco, J. S., Buszek, R. J., Vazdar, M., Carignano, M. & Shepson, P. B., 14 May 2015, In : Journal of Physical Chemistry A. 119, 19, p. 4482-4488 7 p.

Research output: Contribution to journalArticle

Ozone
Bromides
ozone
bromides
Ions
3 Citations (Scopus)

A statistical study of heterogeneous nucleation of ice by molecular dynamics

Bermúdez Di Lorenzo, A. J., Carignano, M. & Pereyra, R. G., 2 Jul 2015, In : Chemical Physics Letters. 635, p. 45-49 5 p., 33078.

Research output: Contribution to journalArticle

Ice
Molecular dynamics
ice
Nucleation
nucleation
19 Citations (Scopus)

Exfoliation of Electrolyte-Intercalated Graphene: Molecular Dynamics Simulation Study

Lee, O-S. & Carignano, M., 20 Aug 2015, In : Journal of Physical Chemistry C. 119, 33, p. 19415-19422 8 p.

Research output: Contribution to journalArticle

Graphite
Graphene
Electrolytes
Molecular dynamics
Carbonates
4 Citations (Scopus)

Molecular Dynamics Simulation of Ice Indentation by Model Atomic Force Microscopy Tips

Gelman Constantin, J., Carignano, M., Corti, H. R. & Szleifer, I., 9 Nov 2015, In : Journal of Physical Chemistry C. 119, 48, p. 27118-27124 7 p.

Research output: Contribution to journalArticle

Ice
indentation
Indentation
Molecular dynamics
Atomic force microscopy
12 Citations (Scopus)

Self-assembled nanoparticle of common food constituents that carries a sparingly soluble small molecule

Bhopatkar, D., Feng, T., Chen, F., Zhang, G., Carignano, M., Park, S. H., Zhuang, H., Campanella, O. H. & Hamaker, B. R., 6 May 2015, In : Journal of Agricultural and Food Chemistry. 63, 17, p. 4312-4319 8 p.

Research output: Contribution to journalArticle

1-naphthol
nanoparticles
Nanoparticles
Amylose
Food
73 Citations (Scopus)
Perovskite
Thermal effects
temperature effects
Molecular dynamics
molecular dynamics
2014
39 Citations (Scopus)

Electrostatic unfolding and interactions of albumin driven by pH changes: A molecular dynamics study

Baler, K., Martin, O. A., Carignano, M., Ameer, G. A., Vila, J. A. & Szleifer, I., 30 Jan 2014, In : Journal of Physical Chemistry B. 118, 4, p. 921-930 10 p.

Research output: Contribution to journalArticle

albumins
Molecular dynamics
Albumins
Electrostatics
electrostatics
2013
10 Citations (Scopus)

Cooperative dynamic and diffusion behavior above and below the dynamical crossover of supercooled water

Picasso, G. C., Malaspina, D. C., Carignano, M. & Szleifer, I., 28 Jul 2013, In : Journal of Chemical Physics. 139, 4, 044509.

Research output: Contribution to journalArticle

crossovers
Temperature
Water
water
Molecular Dynamics Simulation
14 Citations (Scopus)

Effective attractive range and viscoelasticity of colloidal gels

Santos, P. H. S., Campanella, O. H. & Carignano, M., 21 Jan 2013, In : Soft Matter. 9, 3, p. 709-714 6 p.

Research output: Contribution to journalArticle

viscoelasticity
Viscoelasticity
Gels
gels
simulation
4 Citations (Scopus)

Molecular kinetics of solid and liquid CHCl3

Caballero, N. B., Zuriaga, M., Carignano, M. & Serra, P., 16 Sep 2013, In : Chemical Physics Letters. 585, p. 69-73 5 p.

Research output: Contribution to journalArticle

solid phases
liquid phases
melting
molecular rotation
Kinetics
5 Citations (Scopus)

Quantum confinement and negative heat capacity

Serra, P., Carignano, M., Alharbi, F. & Kais, S., 1 Oct 2013, In : EPL. 104, 1, 16004.

Research output: Contribution to journalArticle

specific heat
atomic clusters
thermodynamics
8 Citations (Scopus)

Structure and dynamics of [PF6][P1,2,2,4] from molecular dynamics simulations

Carignano, M., 5 Dec 2013, In : Journal of Physical Chemistry B. 117, 48, p. 15176-15183 8 p.

Research output: Contribution to journalArticle

Molecular dynamics
plastics
molecular dynamics
Plastics
Computer simulation
14 Citations (Scopus)

The water supercooled regime as described by four common water models

Malaspina, D. C., Di Lorenzo, A. J. B., Pereyra, R. G., Szleifer, I. & Carignano, M. A., 14 Jul 2013, In : Journal of Chemical Physics. 139, 2, 024506.

Research output: Contribution to journalArticle

Temperature
Water
water
Temperature scales
Ice
2012
48 Citations (Scopus)

Molecular dynamics simulation of lysozyme adsorption/desorption on hydrophobic surfaces

Wei, T., Carignano, M. & Szleifer, I., 30 Aug 2012, In : Journal of Physical Chemistry B. 116, 34, p. 10189-10194 6 p.

Research output: Contribution to journalArticle

lysozyme
Muramidase
Molecular dynamics
Desorption
Enzymes
11 Citations (Scopus)

On the relation between hydrogen bonds, tetrahedral order and molecular mobility in model water

Pereyra, R. G., Bermúdez Di Lorenzo, A. J., Malaspina, D. C. & Carignano, M., 11 Jun 2012, In : Chemical Physics Letters. 538, p. 35-38 4 p.

Research output: Contribution to journalArticle

Hydrogen bonds
hydrogen bonds
Water
water
diffusion coefficient
12 Citations (Scopus)

The plastic and liquid phases of CCl 3Br studied by molecular dynamics simulations

Caballero, N. B., Zuriaga, M., Carignano, M. & Serra, P., 7 Mar 2012, In : Journal of Chemical Physics. 136, 9, 094515.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Plastics
Molecular dynamics
liquid phases
plastics
7 Citations (Scopus)

Viscoelastic properties of dibenzylidene sorbitol (DBS) physical gels at high frequencies

Santos, P. S., Abiad, M. G., Carignano, M. & Campanella, O. H., 1 Jan 2012, In : Rheologica Acta. 51, 1, p. 3-11 9 p.

Research output: Contribution to journalArticle

Gels
gels
viscometry
mineral oils
Mineral Oil
2011
16 Citations (Scopus)

Anomalies in supercooled NaCl aqueous solutions: A microscopic perspective

Longinotti, M. P., Carignano, M., Szleifer, I. & Corti, H. R., 28 Jun 2011, In : Journal of Chemical Physics. 134, 24, 244510.

Research output: Contribution to journalArticle

anomalies
aqueous solutions
Temperature
water
salts

Fluid properties of organic-nanoparticle and fumed silica systems for gelled materials

Santos, P. H. S., Carignano, M. & Campanella, O. H., 5 Oct 2011, AIP Conference Proceedings. Vol. 1373. p. 221-233 13 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

viscosity
silicon dioxide
nanoparticles
fluids
thixotropy
15 Citations (Scopus)

Halide affinity for the water-air interface in aqueous solutions of mixtures of sodium salts

Gladich, I., Shepson, P. B., Carignano, M. & Szleifer, I., 16 Jun 2011, In : Journal of Physical Chemistry A. 115, 23, p. 5895-5899 5 p.

Research output: Contribution to journalArticle

halides
affinity
Salts
Sodium
Air
3 Citations (Scopus)

Kinetics of string-gel formation in a system of dipolar colloidal particles

Marconi, V. I., Serra, P. & Carignano, M., 28 Jan 2011, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 369, 1935, p. 351-358 8 p.

Research output: Contribution to journalArticle

Particles (particulate matter)
strings
Gels
Strings
Kinetics
77 Citations (Scopus)

Lysozyme adsorption on polyethylene surfaces: Why are long simulations needed?

Wei, T., Carignano, M. & Szleifer, I., 4 Oct 2011, In : Langmuir. 27, 19, p. 12074-12081 8 p.

Research output: Contribution to journalArticle

lysozyme
Polyethylene
Muramidase
Adsorption
Polyethylenes
10 Citations (Scopus)

Qualitative study of thixotropy in gelled hydrocarbon fuels

Santos, P. H. S., Carignano, M. & Campanella, O. H., 10 Feb 2011, In : Engineering Letters. 19, 1

Research output: Contribution to journalArticle

Hydrocarbons
Liquid propellants
Solid propellants
Viscosity measurement
Atomization
14 Citations (Scopus)

Rotational relaxation characteristics of the monoclinic phase of CCl 4

Zuriaga, M., Carignano, M. & Serra, P., 28 Jul 2011, In : Journal of Chemical Physics. 135, 4, 044504.

Research output: Contribution to journalArticle

Molecules
Relaxation time
Temperature
molecules
relaxation time
6 Citations (Scopus)

Structure of supercooled water in clusters and bulk and its relation to the two-state picture of water: Results from the TIP4P-ice model

Gelman Constantin, J., Rodriguez Fris, A., Appignanesi, G., Carignano, M., Szleifer, I. & Corti, H., 1 Nov 2011, In : European Physical Journal E. 34, 11, 126.

Research output: Contribution to journalArticle

Ice
ice
Water
water
Molecules
36 Citations (Scopus)

Temperature dependence of ice critical nucleus size

Pereyra, R. G., Szleifer, I. & Carignano, M., 21 Jul 2011, In : Journal of Chemical Physics. 135, 3, 034508.

Research output: Contribution to journalArticle

Ice
ice
temperature dependence
Temperature
nuclei