Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage

(2014) Michael J. Deible et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

(2013) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

(2013) Matúš Dubecký et al.   Journal of Chemical Theory and Computation

Benchmark Study of the Interaction Energy for an (H2O)16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results

(2013) Fang-Fang Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Monte Carlo applied to solids

(2013) Luke Shulenburger et al.   PHYSICAL REVIEW B

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Improved description of soft layered materials with van der Waals density functional theory

(2012) Gabriella Graziano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions

(2012) Brandon C. Knott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

(2011) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Structures of the I-, II- and H-Methane Clathrates and the Ice−Methane Clathrate Phase Transition from Quantum-Chemical Modeling with Force-Field Thermal Corrections

(2011) Annika Lenz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Methane Hydrate Nucleation Rates from Molecular Dynamics Simulations: Effects of Aqueous Methane Concentration, Interfacial Curvature, and System Size

(2011) Matthew R. Walsh et al.   Journal of Physical Chemistry C

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Ab initioenergetics and kinetics study of H2and CH4in the SI clathrate hydrate

(2011) Qi Li et al.   PHYSICAL REVIEW B

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Determining the three-phase coexistence line in methane hydrates using computer simulations

(2010) M. M. Conde 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

Amorphous Precursors in the Nucleation of Clathrate Hydrates

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

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

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

Stability, Adsorption, and Diffusion ofCH4,CO2, andH2in Clathrate Hydrates

(2010) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

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

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

Finite-size errors in continuum quantum Monte Carlo calculations

(2008) N. D. Drummond et al.   PHYSICAL REVIEW B