Properties of hydrogen bonds in the protic ionic liquid ethylammonium nitrate

A network approach to unravel correlated ion pair dynamics in protic ionic liquids. The case of triethylammonium nitrate

(2017) Tobias Zentel et al.   JOURNAL OF MOLECULAR LIQUIDS

Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations

(2016) Tobias Zentel et al.   JOURNAL OF CHEMICAL PHYSICS

Computer-Aided Design of Ionic Liquids as CO2Absorbents

(2015) Dzmitry S. Firaha et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen bonding in ionic liquids

(2015) Patricia A. Hunt et al.   CHEMICAL SOCIETY REVIEWS

Vibrational Dephasing in Ionic Liquids as a Signature of Hydrogen Bonding

(2015) Susana Chatzipapadopoulos et al.   CHEMPHYSCHEM

Direct Correlation between Ionic Liquid Transport Properties and Ion Pair Lifetimes: A Molecular Dynamics Study

(2015) Yong Zhang et al.   Journal of Physical Chemistry Letters

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

(2015) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

(2014) Martin Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids

(2014) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains

(2014) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multiresolution calculation of ionic liquids

(2014) Barbara Kirchner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF4] through cryogenic ion spectroscopy

(2013) Christopher J. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy

(2013) E. Bodo et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Aggregation in the 1-Alkyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Homologous Series

(2013) Karina Shimizu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2

(2013) Kai Welke et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical spectroscopy using molecular dynamics: theory and application to CH5+ and its isotopologues

(2013) Sergei D. Ivanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low-Frequency Vibrational Modes of Protic Molten Salts and Ionic Liquids: Detecting and Quantifying Hydrogen Bonds

(2012) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

(2012) Katharina Wendler et al.   Journal of Chemical Theory and Computation

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Structural Heterogeneity and Unique Distorted Hydrogen Bonding in Primary Ammonium Nitrate Ionic Liquids Studied by High-Energy X-ray Diffraction Experiments and MD Simulations

(2012) Xuedan Song et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unravelling the Structure of Protic Ionic Liquids with Theoretical and Experimental Methods: Ethyl-, Propyl- and Butylammonium Nitrate Explored by Raman Spectroscopy and DFT Calculations

(2012) E. Bodo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen bonding in ionic liquids probed by linear and nonlinear vibrational spectroscopy

(2012) C Roth et al.   NEW JOURNAL OF PHYSICS

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1

(2012) Martin Brehm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Collective translational motions and cage relaxations in molecular ionic liquids

(2011) Christian Schröder   JOURNAL OF CHEMICAL PHYSICS

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations

(2011) Gerald Mathias et al.   Journal of Chemical Theory and Computation

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations

(2010) Stefan Zahn et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Amphiphilicity determines nanostructure in protic ionic liquids

(2010) Robert Hayes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges

(2009) Wei Zhuang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen Bonding in Protic Ionic Liquids: Reminiscent of Water

(2009) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Temperature Dependence of the Solubility of Carbon Dioxide in Imidazolium-Based Ionic Liquids

(2009) Daniela Kerlé et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular simulation of ionic liquids: current status and future opportunities

(2009) E J Maginn   JOURNAL OF PHYSICS-CONDENSED MATTER

Strong, Localized, and Directional Hydrogen Bonds Fluidize Ionic Liquids

(2008) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION