Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach

Nonstandard cages in the formation process of methane clathrate: Stability, structure, and spectroscopic implications from first-principles

(2012) Lingli Tang et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting the melting temperature of ice-Ih with only electronic structure information as input

(2012) Eric R. Pinnick et al.   JOURNAL OF CHEMICAL PHYSICS

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Approaching post-Hartree–Fock quality potential energy surfaces with simple pair-wise expressions: parameterising point-charge-based force fields for liquid water using the adaptive force matching method

(2011) Feng Wang et al.   MOLECULAR SIMULATION

First-principles investigation on the structural stability of methane and ethane clathrate hydrates

(2011) Luzhi Xu et al.   Computational and Theoretical Chemistry

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Correcting for dispersion interaction and beyond in density functional theory through force matching

(2010) Yang Song 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

Spectroscopic Identification of Water−Propane Interaction: Implications for Clathrate Nucleation

(2010) Tuan Hoang Vu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Amorphous Precursors in the Nucleation of Clathrate Hydrates

(2010) Liam C. Jacobson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Observation of two-step nucleation in methane hydrates

(2010) Jenel Vatamanu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Methane-water clusters under pressure: Are clathrate cages optimal clusters?

(2009) Bernd Hartke   JOURNAL OF CHEMICAL PHYSICS

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

Microsecond Simulations of Spontaneous Methane Hydrate Nucleation and Growth

(2009) M. R. Walsh et al.   SCIENCE

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

(2008) Omololu Akin-Ojo et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

(2008) Ota Bludský et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Study of Methane Hydrate Formation at a Water/Methane Interface

(2008) Junfang Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Gas hydrate nucleation and cage formation at a water/methane interface

(2008) Robert W. Hawtin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation