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

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

Second generation Car-Parrinello molecular dynamics

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

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

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

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

Chemical shift tensor – The heart of NMR: Insights into biological aspects of proteins

(2010) Hazime Saitô et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

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

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

(2009) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

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

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Further Conventions for NMR Shielding and Chemical Shifts (IUPAC Recommendations 2008)

(2008) Robin K. Harris et al.   MAGNETIC RESONANCE IN CHEMISTRY

Nuclear Quantum Effects in Water

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