A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis

ReaxFF Reactive Force-Field Study of Molybdenum Disulfide (MoS2)

(2017) Alireza Ostadhossein et al.   Journal of Physical Chemistry Letters

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anharmonicity of optic modes in monolayer MoS2

(2016) P. Anees et al.   APPLIED PHYSICS LETTERS

Path-space variational inference for non-equilibrium coarse-grained systems

(2016) Vagelis Harmandaris et al.   JOURNAL OF COMPUTATIONAL PHYSICS

A KIM-compliantpotfitfor fitting sloppy interatomic potentials: application to the EDIP model for silicon

(2016) Mingjian Wen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Path-Space Information Bounds for Uncertainty Quantification and Sensitivity Analysis of Stochastic Dynamics

(2016) Paul Dupuis et al.   SIAM-ASA Journal on Uncertainty Quantification

Parametric sensitivity analysis for stochastic molecular systems using information theoretic metrics

(2015) Anastasios Tsourtis et al.   JOURNAL OF CHEMICAL PHYSICS

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

(2015) Evangelia Kalligiannaki et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolation effects in tabulated interatomic potentials

(2015) M Wen et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Classical interaction potentials for diverse materials fromab initiodata: a review ofpotfit

(2015) Peter Brommer et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Parametrization of Stillinger–Weber potential based on valence force field model: application to single-layer MoS2and black phosphorus

(2015) Jin-Wu Jiang   NANOTECHNOLOGY

Mechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative study

(2014) Deniz Çakır et al.   APPLIED PHYSICS LETTERS

Assessment on lattice thermal properties of two-dimensional honeycomb structures: Graphene,h-BN,h-MoS2, andh-MoSe2

(2014) C. Sevik   PHYSICAL REVIEW B

Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layerMoS2

(2014) Liang Feng Huang et al.   PHYSICAL REVIEW B

Molecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity

(2013) Jin-Wu Jiang et al.   JOURNAL OF APPLIED PHYSICS

A relative entropy rate method for path space sensitivity analysis of stationary complex stochastic dynamics

(2013) Yannis Pantazis et al.   JOURNAL OF CHEMICAL PHYSICS

Information-theoretic tools for parametrized coarse-graining of non-equilibrium extended systems

(2013) Markos A. Katsoulakis et al.   JOURNAL OF CHEMICAL PHYSICS

Fitting coarse-grained distribution functions through an iterative force-matching method

(2013) Lanyuan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te

(2013) X. W. Zhou et al.   PHYSICAL REVIEW B

Nonlinear elastic behavior of two-dimensional molybdenum disulfide

(2013) Ryan C. Cooper et al.   PHYSICAL REVIEW B

Single-layer MoS2 as an efficient photocatalyst

(2013) Yunguo Li et al.   Catalysis Science & Technology

Single-Layer MoS2 Phototransistors

(2011) Zongyou Yin et al.   ACS Nano

The potential of atomistic simulations and the knowledgebase of interatomic models

(2011) E. B. Tadmor et al.   JOM

Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy

(2011) Duhee Yoon et al.   NANO LETTERS

First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

(2011) Yi Ding et al.   PHYSICA B-CONDENSED MATTER

Obtaining fully dynamic coarse-grained models from MD

(2011) Pep Español et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry of nonlinear least squares with applications to sloppy models and optimization

(2011) Mark K. Transtrum et al.   PHYSICAL REVIEW E

Why are Nonlinear Fits to Data so Challenging?

(2010) Mark K. Transtrum et al.   PHYSICAL REVIEW LETTERS

Coherent Nonlinear Optical Response of Graphene

(2010) E. Hendry et al.   PHYSICAL REVIEW LETTERS

Atomically ThinMoS2: A New Direct-Gap Semiconductor

(2010) Kin Fai Mak et al.   PHYSICAL REVIEW LETTERS

Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties

(2009) Chunyi Zhi et al.   ADVANCED MATERIALS

Electronic structure of two-dimensional crystals fromab initiotheory

(2009) S. Lebègue et al.   PHYSICAL REVIEW B

Parametrization of a reactive many-body potential for Mo–S systems

(2009) Tao Liang et al.   PHYSICAL REVIEW B

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE