“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics

(2014) Martin Dračínský et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Quantum Monte Carlo Study of the Protonated Water Dimer

(2014) Mario Dagrada et al.   Journal of Chemical Theory and Computation

Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water

(2014) Thomas D. Kühne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations

(2013) Ondřej Svoboda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti 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

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

(2012) Ali A. Hassanali et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics

(2011) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Isotope-Effect in the Phase Transition of KH2PO4: New Insights from Ab Initio Path-Integral Simulations

(2011) Varadharajan Srinivasan et al.   Journal of Physical Chemistry C

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide

(2010) Guillermo A. Ludueña et al.   CHEMPHYSCHEM

The chemical shift of deprotonated water dimer: Ab initio path integral simulation

(2010) Motoyuki Shiga et al.   JOURNAL OF CHEMICAL PHYSICS

OHO Hydrogen Bond Geometries and NMR Chemical Shifts: From Equilibrium Structures to Geometric H/D Isotope Effects, with Applications for Water, Protonated Water, and Compressed Ice

(2009) Hans-Heinrich Limbach et al.   ISRAEL JOURNAL OF CHEMISTRY

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

Quantum Effects on Vibrational and Electronic Spectra of Hydrazine Studied by “On-the-Fly” ab Initio Ring Polymer Molecular Dynamics†

(2009) Anna Kaczmarek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules

(2007) Motoyuki Shiga et al.   CHEMICAL PHYSICS LETTERS

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

(2007) Michael E. Harding et al.   Journal of Chemical Theory and Computation