Recognizing molecular patterns by machine learning: An agnostic structural definition of the hydrogen bond

What is a hydrogen bond? Resonance covalency in the supramolecular domain

(2014) Frank Weinhold et al.   Chemistry Education Research and Practice

Effect of quantum nuclear motion on hydrogen bonding

(2014) Ross H. McKenzie et al.   JOURNAL OF CHEMICAL PHYSICS

Describing the Conformational Landscape of Small Organic Molecules through Gaussian Mixtures in Dihedral Space

(2014) Pasquale Pisani 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

Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions

(2013) Mary A. Rohrdanz et al.   Annual Review of Physical Chemistry

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

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Metrics for measuring distances in configuration spaces

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

Structural cluster analysis of chemical reactions in solution

(2013) Grégoire A. Gallet et al.   JOURNAL OF 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

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Using sketch-map coordinates to analyze and bias molecular dynamics simulations

(2012) G. A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A flexible model for water based on TIP4P/2005

(2011) Miguel A. González et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated Tunneling in Hydrogen Bonds

(2011) Lin Lin et al.   JOURNAL OF STATISTICAL PHYSICS

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

(2011) Fabio Pietrucci et al.   PHYSICAL REVIEW LETTERS

Defining the hydrogen bond: An account (IUPAC Technical Report)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

Estimating the Hydrogen Bond Energy

(2010) Katharina Wendler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Systematic determination of order parameters for chain dynamics using diffusion maps

(2010) A. L. Ferguson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A self-learning algorithm for biased molecular dynamics

(2010) Gareth A. Tribello et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Gaussian-Mixture Umbrella Sampling

(2009) Paul Maragakis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER