Computationally efficient characterization of potential energy surfaces based on fingerprint distances

Stabilized quasi-Newton optimization of noisy potential energy surfaces

(2015) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction sampling and reactivity prediction using the stochastic surface walking method

(2015) Xiao-Jie Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

(2014) Bastian Schaefer et al.   ACS Nano

Daubechies wavelets for linear scaling density functional theory

(2014) Stephan Mohr et al.   JOURNAL OF CHEMICAL PHYSICS

Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways

(2014) Bastian Schaefer et al.   JOURNAL OF CHEMICAL PHYSICS

Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape

(2014) Sandip De et al.   PHYSICAL REVIEW LETTERS

Metrics for measuring distances in configuration spaces

(2013) Ali Sadeghi et al.   JOURNAL OF CHEMICAL PHYSICS

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

(2013) Alex Willand et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Eduardo Machado-Charry et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient moves for global geometry optimization methods and their application to binary systems

(2011) Michael Sicher et al.   JOURNAL OF CHEMICAL PHYSICS

Role of the Prestructured Surface Cloud in Crystal Nucleation

(2011) Wolfgang Lechner et al.   PHYSICAL REVIEW LETTERS

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

Nucleation and Growth in Structural Transformations of Nanocrystals

(2009) Michael Grünwald et al.   NANO LETTERS

Precision shooting: Sampling long transition pathways

(2008) Michael Grünwald 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

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization

(2008) Shantanu Roy et al.   PHYSICAL REVIEW E