Optimization of the GAFF force field to describe liquid crystal molecules: the path to a dramatic improvement in transition temperature predictions

Quinquephenyl: The Simplest Rigid-Rod-Like Nematic Liquid Crystal, or is it? An Atomistic Simulation

(2014) Yoann Olivier et al.   CHEMPHYSCHEM

An atomistic description of the nematic and smectic phases of 4-n-octyl-4′ cyanobiphenyl (8CB)

(2013) Mattia Felice Palermo et al.   JOURNAL OF CHEMICAL PHYSICS

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters

(2013) Christian Kramer et al.   Journal of Chemical Theory and Computation

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

(2013) Jan M. L. Martin   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes

(2012) Junjian Miao et al.   CHEMICAL PHYSICS LETTERS

Benchmarking Experimental and Computational Thermochemical Data: A Case Study of the Butane Conformers

(2012) Dóra Barna et al.   Journal of Chemical Theory and Computation

Optimization of the OPLS-AA Force Field for Long Hydrocarbons

(2012) Shirley W. I. Siu et al.   Journal of Chemical Theory and Computation

An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

(2012) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Effect of varying the 1–4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model

(2012) Xianggui Ye et al.   JOURNAL OF MOLECULAR MODELING

Molecular dynamics and EPR spectroscopic studies of 8CB liquid crystal

(2012) F. Chami et al.   Soft Matter

GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

(2012) Callum J. Dickson et al.   Soft Matter

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization

(2011) Junmei Wang et al.   Journal of Chemical Theory and Computation

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

An Atomistic Simulation for 4-Cyano-4′-pentylbiphenyl and Its Homologue with a Reoptimized Force Field

(2011) Jianguo Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Extraordinary Magnetic Field Effect in Bent-Core Liquid Crystals

(2011) Oriano Francescangeli et al.   PHYSICAL REVIEW LETTERS

Prediction of EPR Spectra of Liquid Crystals with Doped Spin Probes from Fully Atomistic Molecular Dynamics Simulations: Exploring Molecular Order and Dynamics at the Phase Transition

(2010) Egidisus Kuprusevicius et al.   CHEMISTRY-A EUROPEAN JOURNAL

The phase behavior, structure, and dynamics of rodlike mesogens with various flexibility using dissipative particle dynamics simulation

(2010) Zunmin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

An atomistic simulation of the liquid-crystalline phases of sexithiophene

(2010) A. Pizzirusso et al.   JOURNAL OF MATERIALS CHEMISTRY

Molecular dynamics simulations of the liquid-crystal phases of 2-(4-butyloxyphenyl)-5-octyloxypyrimidine and 5-(4-butyloxyphenyl)-2-octyloxypyrimidine

(2010) R. Pecheanu et al.   PHYSICAL REVIEW E

Insights into the cybotactic nematic phase of bent-core molecules

(2010) Oriano Francescangeli et al.   Soft Matter

Recent development in computer simulations of lipid bilayers

(2010) Alexander P. Lyubartsev et al.   Soft Matter

Ferroelectric Response and Induced Biaxiality in the Nematic Phase of Bent-Core Mesogens

(2009) Oriano Francescangeli et al.   ADVANCED FUNCTIONAL MATERIALS

Chemical Detail Force Fields for Mesogenic Molecules

(2009) Ivo Cacelli et al.   Journal of Chemical Theory and Computation

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Study of a Bent-Core Liquid Crystal:13C NMR and DFT Computation Approach

(2009) Ronald Y. Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towardsin SilicoLiquid Crystals. Realistic Transition Temperatures and Physical Properties forn-Cyanobiphenyls via Molecular Dynamics Simulations

(2008) Giustiniano Tiberio et al.   CHEMPHYSCHEM

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Modification of the CHARMM force field for DMPC lipid bilayer

(2008) Carl-Johan Högberg et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

(2008) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Unusual properties of a bent-core liquid-crystalline fluid

(2008) Verena Görtz et al.   Soft Matter