Second generation Car-Parrinello molecular dynamics

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

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

(2013) D. Richters et al.   JETP LETTERS

On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields

(2013) Tod A. Pascal et al.   JOURNAL OF CHEMICAL PHYSICS

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

Inverse simulated annealing for the determination of amorphous structures

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

First principles simulation of amorphous InSb

(2013) Jan H. Los et al.   PHYSICAL REVIEW B

Optimal calculation of the pair correlation function for an orthorhombic system

(2013) Kai A. F. Röhrig et al.   PHYSICAL REVIEW E

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase

(2012) Joost VandeVondele et al.   Journal of Chemical Theory and Computation

Reply to Comment on “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

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

Car-Parrinello molecular dynamics

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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

Large-scale efficient Langevin dynamics, and why it works

(2009) Jiayu Dai et al.   EPL

Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation

(2009) Anders M. N. Niklasson et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

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

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon 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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Formalism for Large-ScaleAb InitioMolecular Dynamics based on Time-Dependent Density Functional Theory

(2008) J. L. Alonso et al.   PHYSICAL REVIEW LETTERS