Atomicable Consulting | Atomistic Simulations Experts

Publications

Prediction of low energy phase transition in metal doped MoTe2 from first principle calculations
Kumar, Abhinav and Strachan, Alejandro and Onofrio, Nicolas
JOURNAL OF APPLIED PHYSICS, 125, 2019
https://doi.org/10.1063/1.5064394
The dynamics of copper intercalated molybdenum ditelluride
Onofrio, Nicolas and Guzman, David and Strachan, Alejandro
JOURNAL OF CHEMICAL PHYSICS, 145, 2016
https://doi.org/10.1063/1.4967808
Atomistic simulations of electrochemical metallization cells: mechanisms of ultra-fast resistance switching in nanoscale devices
Onofrio, Nicolas and Guzman, David and Strachan, Alejandro
NANOSCALE, 8, 2016
https://doi.org/10.1039/c6nr01335j
Voltage equilibration for reactive atomistic simulations of electrochemical processes
Onofrio, Nicolas and Strachan, Alejandro
JOURNAL OF CHEMICAL PHYSICS, 143, 2015
https://doi.org/10.1063/1.4927562
Stability and migration of small copper clusters in amorphous dielectrics
Guzman, David M. and Onofrio, Nicolas and Strachan, Alejandro
JOURNAL OF APPLIED PHYSICS, 117, 2015
https://doi.org/10.1063/1.4921059
Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells
Onofrio, Nicolas and Guzman, David and Strachan, Alejandro
NATURE MATERIALS, 14, 2015
https://doi.org/10.1038/NMAT4221
Ferromagnetic Spin Coupling through the 3,4-Biphenyl Moiety in Arylamine Oligomers-Experimental and Computational Study
Maurel, Vincent and Skorka, Lukasz and Onofrio, Nicolas and Szewczyk, Ewa and Djurado, David and Dubois, Lionel and Mouesca, Jean-Marie and Kulszewicz-Bajer, Irena
JOURNAL OF PHYSICAL CHEMISTRY B, 118, 2014
https://doi.org/10.1021/jp504223v
Magnetic properties of a doped linear polyarylamine bearing a high concentration of coupled spins (S=1)
Maurel, Vincent and Jouni, Mohammad and Baran, Piotr and Onofrio, Nicolas and Gambarelli, Serge and Mouesca, Jean-Marie and Djurado, David and Dubois, Lionel and Jacquot, Jean-Francois and Desfonds, Gerard and Kulszewicz-Bajer, Irena
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 2012
https://doi.org/10.1039/c1cp22766a
Analysis of the Singlet-Triplet Splitting Computed by the Density Functional Theory-Broken-Symmetry Method: Is It an Exchange Coupling Constant?
Onofrio, Nicolas and Mouesca, Jean-Marie
INORGANIC CHEMISTRY, 50, 2011
https://doi.org/10.1021/ic200198f
Valence Bond/Broken Symmetry Analysis of the Exchange Coupling Constant in Copper(II) Dimers. Ferromagnetic Contribution Exalted through Combined Ligand Topology and (Singlet) Covalent-Ionic Mixing
Onofrio, Nicolas and Mouesca, Jean-Marie
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 2010
https://doi.org/10.1021/jp912114d
First principles investigation of copper and silver intercalated molybdenum disulfide
Guzman, David and Onofrio, Nicolas and Strachan, Alejandro
JOURNAL OF APPLIED PHYSICS, 121, 2017
https://doi.org/10.1063/1.4975035
Molecular dynamic simulation of tip-polymer interaction in tapping-mode atomic force microscopy
Onofrio, Nicolas and Venturini, G. N. and Strachan, A.
JOURNAL OF APPLIED PHYSICS, 114, 2013
https://doi.org/10.1063/1.4820256
Modeling resistive switching materials and devices across scales
Ambrogio, Stefano and Magyari-Kope, Blanka and Onofrio, Nicolas and Islam, Md Mahbubul and Duncan, Dan and Nishi, Yoshio and Strachan, Alejandro
JOURNAL OF ELECTROCERAMICS, 39, 2017
https://doi.org/10.1007/s10832-017-0093-y
Interactions between copper and transition metal dichalcogenides: A density functional theory study
Helfrecht, Benjamin and Guzman, David and Onofrio, Nicolas and Strachan, Alejandro
PHYSICAL REVIEW MATERIALS, 1, 2017
https://doi.org/10.1103/PhysRevMaterials.1.034001
Novel doping alternatives for single-layer transition metal dichalcogenides
Onofrio, Nicolas and Guzman, David and Strachan, Alejandro
JOURNAL OF APPLIED PHYSICS, 122, 2017
https://doi.org/10.1063/1.4994997
Exceptional catalytic effects of black phosphorus quantum dots in shuttling-free lithium sulfur batteries
Xu, Zheng-Long and Lin, Shenghuang and Onofrio, Nicolas and Zhou, Limin and Shi, Fangyi and Lu, Wei and Kang, Kisuk and Zhang, Qiang and Lau, Shu Ping
NATURE COMMUNICATIONS, 9, 2018
https://doi.org/10.1038/s41467-018-06629-9
Exploring the Compositional Ternary Diagram of Ge/S/Cu Glasses for Resistance Switching Memories
Onofrio, Nicolas and Ko, Tsz Wai
THE JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2019
https://doi.org/10.1021/acs.jpcc.8b12020
Enhanced sieving from exfoliated MoS2 membranes via covalent functionalization
Ries, Lucie and Petit, Eddy and Michel, Thierry and Diogo, Cristina Coelho and Gervais, Christel and Salameh, Chrystelle and Bechelany, Mikhael and Balme, Sebastien and Miele, Philippe and Onofrio, Nicolas and Voiry, Damien
NATURE MATERIALS, 18, 2019
https://doi.org/10.1038/s41563-019-0464-7
A dual mode electronic synapse based on layered SnSe films fabricated by pulsed laser deposition
Chen, Xinxin and Suen, Chun-Hung and Yau, Hei-Man and Zhou, Feichi and Chai, Yang and Tang, Xiaodan and Zhou, Xiaoyuan and Onofrio, Nicolas and Dai, Ji-Yan
NANOSCALE ADVANCES, 2, 2020
https://doi.org/10.1039/C9NA00447E
Boosting the anchoring and catalytic capability of MoS2 for high-loading lithium sulfur batteries
Xu, Zheng-Long and Onofrio, Nicolas and Wang, Jian
JOURNAL OF MATERIALS CHEMISTRY A, 8, 2020
https://doi.org/10.1039/D0TA05948J
Opportunities and challenges of 2D materials in back-end-of-line interconnect scaling
Lo, Chun-Li and Helfrecht, Benjamin A and He, Yanbo and Guzman, David M and Onofrio, Nicolas and Zhang, Shengjiao and Weinstein, Dana and Strachan, Alejandro and Chen, Zhihong
JOURNAL OF APPLIED PHYSICS, 28, 2020
https://doi.org/10.1063/5.0013737
Biomimetic electro-oxidation of alkyl sulfides from exfoliated molybdenum disulfide nanosheets
Maachou, Lahcene and Qi, Kun and Petit, Eddy and Qin, Zhaodan and Zhang, Yang and Cot, Didier and Flaud, Valérie and Reibel, Corine and El-Maghrbi, Heba and Li, Lei and Miele, Philippe Miele and Kaplan, Daniel and Chhowalla, Manish and Onofrio, Nicolas and Voiry, Damien
JOURNAL OF MATERIALS CHEMISTRY A, 8, 2020
https://doi.org/10.1039/D0TA09045J
Universality in Spatio-Temporal High-Mobility Domains Across the Glass Transition from Bulk Polymers to Single Chains
Alzate-Vargas, Lorena and Onofrio, Nicolas and Strachan, Alejandro
MACROMOLECULES, 53, 2020
https://doi.org/10.1021/acs.macromol.0c00853

Degree	Date	School
Ph.D. Physical Chemistry	2011	University Joseph-Fourier, France
M.Sc. Physical Chemistry	2008	University Joseph-Fourier, France
B.Sc. Physical Chemistry	2007	University Joseph-Fourier, France

Date	Position
2016-2020	Assistant Professor, Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong
2014-2016	Visiting Assistant Professor, School of Materials Engineering, Purdue University, USA
2012-2014	Postdoctoral Scholar, School of Materials Engineering, Purdue University, USA
2008-2011	Graduate Teaching Assistant, University Joseph-Fourier, France

Our atomistic simulation experts

Dr. Nicolas Onofrio

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