Engineering the Surface Architecture of Highly Dilute Alloys: An ab Initio Monte Carlo Approach

Konstantinos G. Papanikolaou; Matthew T. Darby; Michail Stamatakis

doi:10.1021/acscatal.9b04029

Engineering the Surface Architecture of Highly Dilute Alloys: An ab Initio Monte Carlo Approach

ACS Catalysis ◽

10.1021/acscatal.9b04029 ◽

2019 ◽

Vol 10 (2) ◽

pp. 1224-1236 ◽

Cited By ~ 7

Author(s):

Konstantinos G. Papanikolaou ◽

Matthew T. Darby ◽

Michail Stamatakis

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Monte Carlo Approach ◽

Dilute Alloys

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On the deviation from a Curie–Weiss behavior of the ZnFe2O4 susceptibility: A combined ab-initio and Monte-Carlo approach

Heliyon ◽

10.1016/j.heliyon.2019.e01170 ◽

2019 ◽

Vol 5 (1) ◽

pp. e01170

Author(s):

J. Melo Quintero ◽

K.L. Salcedo Rodríguez ◽

F.A. Gómez Albarracín ◽

H.D. Rosales ◽

P. Mendoza Zélis ◽

...

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Monte Carlo Approach

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An Ab Initio RRKM/Master Equation Investigation of SiH4 and GeH4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach

ECS Meeting Abstracts ◽

10.1149/ma2009-02/34/2517 ◽

2009 ◽

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Master Equation ◽

Kinetic Monte Carlo ◽

Decomposition Kinetics ◽

Monte Carlo Approach

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An ab initio Rice-Ramsperger-Kassel-Marcus/master equation investigation of SiH4 decomposition kinetics using a kinetic Monte Carlo approach

The Journal of Chemical Physics ◽

10.1063/1.3077561 ◽

2009 ◽

Vol 130 (7) ◽

pp. 074108 ◽

Cited By ~ 18

Author(s):

Alessandro Barbato ◽

Carlo Seghi ◽

Carlo Cavallotti

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Master Equation ◽

Kinetic Monte Carlo ◽

Decomposition Kinetics ◽

Monte Carlo Approach

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Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

The Journal of Chemical Physics ◽

10.1063/1.4901430 ◽

2014 ◽

Vol 141 (19) ◽

pp. 194112 ◽

Cited By ~ 19

Author(s):

Ye Luo ◽

Andrea Zen ◽

Sandro Sorella

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Ab Initio Molecular Dynamics ◽

Vibrational Properties ◽

Monte Carlo Approach

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Al-dependent electronic and magnetic properties of YCrO3 with magnetocaloric application: An ab-initio and Monte Carlo approach

Physica B Condensed Matter ◽

10.1016/j.physb.2020.412659 ◽

2021 ◽

Vol 606 ◽

pp. 412659

Author(s):

Tushar Kanti Bhowmik ◽

Tripurari Prasad Sinha

Keyword(s):

Monte Carlo ◽

Magnetic Properties ◽

Ab Initio ◽

Monte Carlo Approach ◽

Electronic And Magnetic Properties

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Ab initio path integral Monte Carlo approach to the momentum distribution of the uniform electron gas at finite temperature without fixed nodes

Physical Review B ◽

10.1103/physrevb.103.205142 ◽

2021 ◽

Vol 103 (20) ◽

Author(s):

Tobias Dornheim ◽

Maximilian Böhme ◽

Burkhard Militzer ◽

Jan Vorberger

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Path Integral ◽

Momentum Distribution ◽

Finite Temperature ◽

Electron Gas ◽

Path Integral Monte Carlo ◽

Monte Carlo Approach ◽

Uniform Electron Gas

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Ab-initio study of magnetic properties and phase transitions in Ga (Mn) N with Monte Carlo approach

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2015.08.032 ◽

2015 ◽

Vol 396 ◽

pp. 153-159 ◽

Cited By ~ 4

Author(s):

Y. Sbai ◽

A. Ait Raiss ◽

E. Salmani ◽

L. Bahmad ◽

A. Benyoussef

Keyword(s):

Monte Carlo ◽

Magnetic Properties ◽

Phase Transitions ◽

Ab Initio ◽

Ab Initio Study ◽

Monte Carlo Approach

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An Ab Initio RRKM/Master Equation Investigation of SiH4 and GeH4 Decomposition Kinetics Using a Kinetic Monte Carlo Approach

ECS Transactions ◽

10.1149/1.3207624 ◽

2019 ◽

Vol 25 (8) ◽

pp. 445-452 ◽

Cited By ~ 2

Author(s):

Carlo Cavallotti ◽

Daniela Polino ◽

Alessandro Barbato

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Master Equation ◽

Kinetic Monte Carlo ◽

Decomposition Kinetics ◽

Monte Carlo Approach

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Solute interaction with point defects in α Fe during thermal ageing: A combined ab initio and atomic kinetic Monte Carlo approach

Journal of Nuclear Materials ◽

10.1016/j.jnucmat.2006.02.018 ◽

2006 ◽

Vol 351 (1-3) ◽

pp. 88-99 ◽

Cited By ~ 78

Author(s):

E. Vincent ◽

C.S. Becquart ◽

C. Domain

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Point Defects ◽

Kinetic Monte Carlo ◽

Thermal Ageing ◽

Monte Carlo Approach ◽

Solute Interaction

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Ab initio path integral Monte Carlo approach to the static and dynamic density response of the uniform electron gas

Physical Review B ◽

10.1103/physrevb.99.235122 ◽

2019 ◽

Vol 99 (23) ◽

Cited By ~ 17

Author(s):

S. Groth ◽

T. Dornheim ◽

J. Vorberger

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Path Integral ◽

Electron Gas ◽

Dynamic Density ◽

Path Integral Monte Carlo ◽

Monte Carlo Approach ◽

Density Response ◽

Uniform Electron Gas

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