Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite

Efficient “On-the-Fly” calculation of Raman Spectra fromAb-Initiomolecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

(2015) Pouya Partovi-Azar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

(2015) Jan Kessler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate and efficient linear scaling DFT calculations with universal applicability

(2015) Stephan Mohr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments

(2015) Hossam Elgabarty et al.   Nature Communications

Self-consistent field theory based molecular dynamics with linear system-size scaling

(2014) Dorothee Richters et al.   JOURNAL OF CHEMICAL PHYSICS

On the role of interfacial hydrogen bonds in “on-water” catalysis

(2014) Kristof Karhan et al.   JOURNAL OF CHEMICAL PHYSICS

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

(2014) Fuyuki Shimojo et al.   JOURNAL OF CHEMICAL PHYSICS

Daubechies wavelets for linear scaling density functional theory

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

Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms

(2014) Michiaki Arita et al.   Journal of Chemical Theory and Computation

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

Liquid methane at extreme temperature and pressure: Implications for models of Uranus and Neptune

(2013) D. Richters et al.   JETP LETTERS

Efficient Linear-Scaling Density Functional Theory for Molecular Systems

(2013) Rustam Z. Khaliullin et al.   Journal of Chemical Theory and Computation

Vibrational Signature of Water Molecules in Asymmetric Hydrogen Bonding Environments

(2013) Chao Zhang et al.   Journal of Physical Chemistry Letters

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

(2013) Rustam Z. Khaliullin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

(2013) Thomas D. Kühne et al.   Nature Communications

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations

(2011) Guillermo A. Ludueña et al.   CHEMISTRY OF MATERIALS

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

Car-Parrinello molecular dynamics

(2011) Jürg Hutter   Wiley Interdisciplinary Reviews-Computational Molecular Science

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Density functional theory study of self-trapped holes in disorderedSiO2

(2009) Matteo Farnesi Camellone et al.   PHYSICAL REVIEW B

Unravelling the Mechanism of Pressure Induced Amorphization of Phase Change Materials

(2009) S. Caravati et al.   PHYSICAL REVIEW LETTERS

Superionic Conduction in Substoichiometric LiAl Alloy: AnAb InitioStudy

(2009) Clotilde S. Cucinotta et al.   PHYSICAL REVIEW LETTERS

An efficient and accurate decomposition of the Fermi operator

(2008) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS