Related references
Note: Only part of the references are listed.Exploring CO2@sI Clathrate Hydrates as CO2 Storage Agents by Computational Density Functional Approaches
Adriana Cabrera-Ramirez et al.
CHEMPHYSCHEM (2021)
He Inclusion in Ice-like and Clathrate-like Frameworks: A Benchmark Quantum Chemistry Study of Guest-Host Interactions
Raquel Yanes-Rodriguez et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Structural Stability of the CO2@sI Hydrate: a Bottom-Up Quantum Chemistry Approach on the Guest-Cage and Inter-Cage Interactions
Adriana Cabrera-Ramirez et al.
CHEMPHYSCHEM (2020)
Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation
Claire Petuya et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Clathrate hydrates: recent advances on CH4 and CO2 hydrates, and possible new frontiers
Alberto Striolo
MOLECULAR PHYSICS (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO2 in Clathrate Hydrates
Daniel J. Arismendi-Arrieta et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Study of hydrogen-molecule guests in type II clathrate hydrates using a force-matched potential model parameterised from ab initio molecular dynamics
Christian J. Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Assessing Intermolecular Interactions in Guest-Free Clathrate Hydrate Systems
Ivan Leon-Merino et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
The Inik Sikumi Field Experiment, Alaska North Slope: Design, Operations, and Implications for CO2-CH4 Exchange in Gas Hydrate Reservoirs
Ray Boswell et al.
ENERGY & FUELS (2017)
Extension of the D3 dispersion coefficient model
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Vibrational Modes of Hydrogen Hydrates: A First-Principles Molecular Dynamics and Raman Spectra Study
Zdenek Futera et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Computational study of the interplay between intermolecular interactions and CO2 orientations in type I hydrates
M. Perez-Rodriguez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Density functional theory is straying from the path toward the exact functional
Michael G. Medvedev et al.
SCIENCE (2017)
Elasticity and Stability of Clathrate Hydrate: Role of Guest Molecule Motions
Jihui Jia et al.
SCIENTIFIC REPORTS (2017)
Effect of Guest Size on the Mechanical Properties and Molecular Structure of Gas Hydrates from First-Principles
Thomas M. Vlasic et al.
CRYSTAL GROWTH & DESIGN (2017)
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
Jan Hermann et al.
CHEMICAL REVIEWS (2017)
Enclathration of CO2 as a co-guest of structure H hydrates and its implications for CO2 capture and sequestration
Yohan Lee et al.
APPLIED ENERGY (2016)
Review of natural gas hydrates as an energy resource: Prospects and challenges
Zheng Rong Chong et al.
APPLIED ENERGY (2016)
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
Gregory J. O. Beran
CHEMICAL REVIEWS (2016)
Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models
Christian J. Burnham et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Sparse maps-A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Gaussian-Charge Polarizable and Nonpolarizable Models for CO2
Hao Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
High Pressure Structural Transitions in Kr Clathrate-Like Clusters
Daniel J. Arismendi-Arrieta et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Effect of multiple and adjacent cage occupancies on host-guest interaction and NMR chemical shifts in gas hydrates
Surinder Pal Kaur et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2016)
Effects of the CO2 Guest Molecule on the sI Clathrate Hydrate Structure
Fernando Izquierdo-Ruiz et al.
MATERIALS (2016)
Atomistic modeling of structure II gas hydrate mechanics: Compressibility and equations of state
Thomas M. Vlasic et al.
AIP ADVANCES (2016)
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
Niall J. English et al.
CHEMICAL ENGINEERING SCIENCE (2015)
Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line
J. M. Miguez et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sl Clathrate Hydrate: Structural Guest Distributions and Cage Occupation
Alvaro Valdes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Structure and Guest Dynamics in Binary Clathrate Hydrates of Tetrahydropyran with Carbon Dioxide/Methane
Thaneer Malai Narayanan et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
van der Waals forces in density functional theory: a review of the vdW-DF method
Kristian Berland et al.
REPORTS ON PROGRESS IN PHYSICS (2015)
Ab initio DFT study of structural and mechanical properties of methane and carbon dioxide hydrates
Zeina M. Jendi et al.
MOLECULAR SIMULATION (2015)
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo
Stephen J. Cox et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Storage Capacity and Vibration Frequencies of Guest Molecules in CH4 and CO2 Hydrates by First-Principles Calculations
Xiaoxiao Cao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Carbon Dioxide Hydrate Phase Equilibrium and Cage Occupancy Calculations Using Ab Initio Intermolecular Potentials
Srinath C. Velaga et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
Formation and properties of ice XVI obtained by emptying a type sII clathrate hydrate
Andrzej Falenty et al.
NATURE (2014)
Encapsulation kinetics and dynamics of carbon monoxide in clathrate hydrate
Jinlong Zhu et al.
NATURE COMMUNICATIONS (2014)
Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals
A. Otero-de-la-Roza et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis
Niall J. English et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Water proton configurations in structures I, II, and H clathrate hydrate unit cells
Fumihito Takeuchi et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Crystal structure, stability and spectroscopic properties of methane and CO2 hydrates
Ruben Martos-Villa et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013)
Advances in molecular simulations of clathrate hydrates
Brian C. Barnes et al.
CURRENT OPINION IN CHEMICAL ENGINEERING (2013)
Enhancement of hydrogen storage capacity in hydrate lattices
Soohaeng Yoo Willow et al.
CHEMICAL PHYSICS LETTERS (2012)
LIBXC: A library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Effect of small cage guests on hydrogen bonding of tetrahydrofuran in binary structure II clathrate hydrates
Saman Alavi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiri Klimes et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Theoretical Investigation of Two H2 Molecules Inside the Cages of the Structure H Clathrate Hydrate
Alvaro Valdes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Gas hydrate equilibria for CO2-N2 and CO2-CH4 gas mixtures-Experimental studies and thermodynamic modelling
J. -M. Herri et al.
FLUID PHASE EQUILIBRIA (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Viability of Clathrate Hydrates as CO2 Capturing Agents: A Theoretical Study
Hemant Kumar Srivastava et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Molecular Dynamics Study of Carbon Dioxide Hydrate Dissociation
Sapna Sarupria et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Growth of Structure I Carbon Dioxide Hydrate from Molecular Dynamics Simulations
Yen-Tien Tung et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Fundamentals and Applications of Gas Hydrates
Carolyn A. Koh et al.
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 2 (2011)
Phase changes of CO2 hydrate under high pressure and low temperature
Hisako Hirai et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates
Liam C. Jacobson et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Comparison of the Properties of Xenon, Methane, and Carbon Dioxide Hydrates from Equilibrium and Nonequilibrium Molecular Dynamics Simulations
H. Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Path Integral Molecular Dynamics Study of Small H2 Clusters in the Large Cage of Structure II Clathrate Hydrate: Temperature Dependence of Quantum Spatial Distributions
Alexander Witt et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Direct Space Methods for Powder X-ray Diffraction for Guest-Host Materials: Applications to Cage Occupancies and Guest Distributions in Clathrate Hydrates
Satoshi Takeya et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Carbon dioxide clathrate hydrate FTIR spectrum Near infrared combination modes for astrophysical remote detection
E. Dartois et al.
ASTRONOMY & ASTROPHYSICS (2009)
Properties of the clathrates of hydrogen and developments in their applicability for hydrogen storage
Timothy A. Strobel et al.
CHEMICAL PHYSICS LETTERS (2009)
Linking microscopic guest properties to macroscopic observables in clathrate hydrates: Guest-host hydrogen bonding
Saman Alavi et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Phase Diagram and High-Pressure Boundary of Hydrate Formation in the Carbon Dioxide-Water System
Andrej Yu. Manakov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Exchange-hole dipole moment and the dispersion interaction revisited
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Hydrogen storage in molecular clathrates
Viktor V. Struzhkin et al.
CHEMICAL REVIEWS (2007)
Thermal expansivity for sI and sII clathrate hydrates
K. C. Hester et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
How much carbon dioxide can be stored in the structure H clathrate hydrates?: A molecular dynamics study
Saman Alavi et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Sequestering carbon dioxide into complex structures of naturally occurring gas hydrates
Youngjune Park et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2006)
Benefits and drawbacks of clathrate hydrates: a review of their areas of interest
I Chatti et al.
ENERGY CONVERSION AND MANAGEMENT (2005)
Hydrogen storage in molecular compounds
WL Mao et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Structure, composition, and thermal expansion of CO2 hydrate from single crystal X-ray diffraction measurements
KA Udachin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Neutron diffraction studies of CO2 clathrate hydrate:: Formation from deuterated ice
RW Henning et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Share Paper
