Stochastic structure determination for conformationally flexible heterogenous molecular clusters: Application to ionic liquids

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer

(2013) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study

(2013) James X. Mao et al.   JOURNAL OF MOLECULAR STRUCTURE

Computational studies of ionic liquids: Size does matter and time too

(2012) Sonja Gabl et al.   JOURNAL OF CHEMICAL PHYSICS

Structural optimization of molecular clusters with density functional theory combined with basin hopping

(2012) Hainam Do et al.   JOURNAL OF CHEMICAL PHYSICS

SCC-DFTB Parametrization for Boron and Boranes

(2012) Bernhard Grundkötter-Stock et al.   Journal of Chemical Theory and Computation

Optimization of a Genetic Algorithm for the Functionalization of Fullerenes

(2012) Matthew A. Addicoat et al.   Journal of Chemical Theory and Computation

Polarizability, Ionization Potential, and Softness of Water and Methanol Clusters: An Interrelation

(2012) Kartick Gupta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids

(2012) Ioannis Skarmoutsos 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

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring

(2012) Jonathan P. Furtado et al.   Journal of Physical Chemistry Letters

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

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

Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids

(2012) Jason Rigby et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water clusters to nanodrops: a tight-binding density functional study

(2012) Pere Miró et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale ab initio calculations of archetypical ionic liquids

(2011) Ekaterina I. Izgorodina et al.   CHEMICAL COMMUNICATIONS

Optimization of a genetic algorithm for searching molecular conformer space

(2011) Zoe E. Brain et al.   JOURNAL OF CHEMICAL PHYSICS

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

Identifying clusters as low-lying mimina-efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels

(2011) Fabrice Avaltroni et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-methylimidazolium Bromide

(2011) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level

(2011) Kun Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dependence of the Conformational Isomerism in 1-n-Butyl-3-methylimidazolium Ionic Liquids on the Nature of the Halide Anion

(2010) Yasuhiro Umebayashi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I

(2010) Tianying Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride

(2010) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionic Liquid Structures from Large Density Functional Theory Calculations Using Mindless Configurations

(2010) Knut Angenendt et al.   Journal of Physical Chemistry C

Amphiphilicity determines nanostructure in protic ionic liquids

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

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

(2009) Somisetti V. Sambasivarao et al.   Journal of Chemical Theory and Computation

Microsolvation of Cysteine: A Density Functional Theory Study

(2009) Steven M. Bachrach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods?

(2009) Ekaterina I. Izgorodina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Kick: Constraining a stochastic search procedure with molecular fragments

(2008) Matthew A. Addicoat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microsolvation of Hydrogen Sulfide:  Exploration of H2S·(H2O)nand SH-·H3O+·(H2O)n-1(n= 5−7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method

(2008) Satoshi Maeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy

(2008) Yoonnam Jeon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic properties of ionic liquids—a cluster approach

(2008) Ralf Ludwig   PHYSICAL CHEMISTRY CHEMICAL PHYSICS