Optimized energy landscape exploration using the ab initio based activation-relaxation technique

Vacancy-mediated diffusion in biaxially strained Si

(2011) Damien Caliste et al.   APPLIED PHYSICS LETTERS

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

(2011) Pascal Pochet et al.   PHYSICAL REVIEW B

Energy landscape of small clusters of self-interstitial dumbbells in iron

(2011) M.-C. Marinica et al.   PHYSICAL REVIEW B

Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt

(2010) Margaret A. Gabriel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles prediction of stable SiC cage structures and their synthesis pathways

(2010) Pascal Pochet et al.   PHYSICAL REVIEW B

Evolution of the Potential-Energy Surface of Amorphous Silicon

(2010) Houssem Kallel et al.   PHYSICAL REVIEW LETTERS

Transition state-finding strategies for use with the growing string method

(2009) Anthony Goodrow et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures

(2009) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods

(2009) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

Graphene on the C-terminated SiC(0001¯)surface: Anab initiostudy

(2009) L. Magaud et al.   PHYSICAL REVIEW B

Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations

(2009) C. R. Hsing et al.   PHYSICAL REVIEW B

Stress enhanced self-diffusion in Si: Entropy effect in anisotropic elastic environment

(2008) Konstantin Z. Rushchanskii et al.   APPLIED PHYSICS LETTERS

Numerical characterization of the Ga interstitial self-diffusion mechanisms in GaAs

(2008) Kevin Levasseur-Smith et al.   JOURNAL OF APPLIED PHYSICS

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

A Theoretical Investigation of the Selective Oxidation of Methanol to Formaldehyde on Isolated Vanadate Species Supported on Titania

(2008) Anthony Goodrow et al.   Journal of Physical Chemistry C

Why Multilayer Graphene on4H−SiC(0001¯)Behaves Like a Single Sheet of Graphene

(2008) J. Hass et al.   PHYSICAL REVIEW LETTERS