Polarization response of clathrate hydrates capsulated with guest molecules
|
journal
|
May 2016 |
Breakdown of the Single-Exchange Approximation in Third-Order Symmetry-Adapted Perturbation Theory
|
journal
|
December 2011 |
Burning Ice—Direct Combustion of Methane Clathrates
|
journal
|
October 2016 |
Accelerating MP2C dispersion corrections for dimers and molecular crystals
|
journal
|
June 2013 |
Ab Initio Studies on the Clathrate Hydrates of Some Nitrogen- and Sulfur-Containing Gases
|
journal
|
March 2017 |
Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction
|
journal
|
August 2005 |
Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods
|
journal
|
September 2012 |
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
|
journal
|
January 2012 |
A simple and efficient CCSD(T)-F12 approximation
|
journal
|
December 2007 |
Comprehensive theoretical study of all 1812 C 60 isomers
|
journal
|
January 2017 |
Linear response time-dependent density functional theory for van der Waals coefficients
|
journal
|
September 2004 |
Storage Capacity and Vibration Frequencies of Guest Molecules in CH 4 and CO 2 Hydrates by First-Principles Calculations
|
journal
|
December 2013 |
Hydrogen Storage in Clathrate Hydrates
|
journal
|
January 2011 |
General orbital invariant MP2-F12 theory
|
journal
|
April 2007 |
Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO 2
|
journal
|
April 2009 |
Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3
|
journal
|
January 2014 |
Energy and spectral characteristics of hydrogen occupied pure and tetrahydrofuran doped water cages
|
journal
|
July 2014 |
Accurate extrapolation of electron correlation energies from small basis sets
|
journal
|
October 2007 |
Accurate description of van der Waals complexes by density functional theory including empirical corrections
|
journal
|
January 2004 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
|
journal
|
July 2007 |
Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
|
journal
|
July 2013 |
A theoretical study of the confinement of methane in water clusters
|
journal
|
August 2012 |
Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
|
journal
|
December 2009 |
Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods
|
journal
|
January 2016 |
Viability of Clathrate Hydrates as CO 2 Capturing Agents: A Theoretical Study
|
journal
|
July 2011 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
|
journal
|
September 2014 |
Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals
|
journal
|
January 2018 |
State of the Art in Counterpoise Theory
|
journal
|
November 1994 |
Thermodynamic stability of hydrogen clathrates
|
journal
|
December 2003 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
|
journal
|
January 2008 |
Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
|
journal
|
November 2011 |
DFT: A Theory Full of Holes?
|
journal
|
April 2015 |
Applications and validations of the Minnesota density functionals
|
journal
|
January 2011 |
Ab initio theory and modeling of water
|
journal
|
September 2017 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
|
journal
|
April 2017 |
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
|
journal
|
August 2013 |
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
|
journal
|
October 2012 |
Intermolecular Interaction in Water Hexamer
|
journal
|
November 2010 |
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
|
journal
|
July 2011 |
New accurate benchmark energies for large water clusters: DFT is better than expected
|
journal
|
January 2014 |
C–C Stretching Raman Spectra and Stabilities of Hydrocarbon Molecules in Natural Gas Hydrates: A Quantum Chemical Study
|
journal
|
November 2014 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
|
journal
|
February 2009 |
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
|
journal
|
January 2007 |
Aiming for Benchmark Accuracy with the Many-Body Expansion
|
journal
|
June 2014 |
Challenges for Density Functional Theory
|
journal
|
December 2011 |
Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
|
journal
|
July 2014 |
Density-Dependent Onset of the Long-Range Exchange: A Key to Donor–Acceptor Properties
|
journal
|
November 2013 |
Hydrogen-Gas Migration through Clathrate Hydrate Cages
|
journal
|
August 2007 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals
|
journal
|
January 2008 |
Density-functional approach to the three-body dispersion interaction based on the exchange dipole moment
|
journal
|
August 2015 |
Dispersion-Corrected Mean-Field Electronic Structure Methods
|
journal
|
April 2016 |
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
|
journal
|
February 2015 |
Theoretical studies of CH4(H2O)20, (H2O)21, (H2O)20, and fused dodecahedral and tetrakaidecahedral structures: How do natural gas hydrates form?
|
journal
|
June 1999 |
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
|
journal
|
April 2018 |
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
|
journal
|
April 2018 |
Stabilization of Hydrate Structure H by N 2 and CH 4 Molecules in 4 3 5 6 6 3 and 5 12 Cavities, and Fused Structure Formation with 5 12 6 8 Cage: A Theoretical Study
|
journal
|
July 2001 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
|
journal
|
March 2011 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
|
journal
|
January 2006 |
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
|
journal
|
May 2015 |
Stability and Reactivity of Methane Clathrate Hydrates: Insights from Density Functional Theory
|
journal
|
July 2012 |
Tuned Range-Separated Hybrids in Density Functional Theory
|
journal
|
March 2010 |
On the effectiveness of monomer‐, dimer‐, and bond‐centered basis functions in calculations of intermolecular interaction energies
|
journal
|
November 1995 |
Search for Low Energy Structures of Water Clusters (H 2 O) n , n = 20−22, 48, 123, and 293
|
journal
|
November 2003 |
Hydrogen Storage in Molecular Clathrates
|
journal
|
October 2007 |
Density functional theoretic studies of host–guest interaction in gas hydrates
|
journal
|
February 2014 |
An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
|
journal
|
March 2011 |
Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit
|
journal
|
February 2011 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
|
November 1994 |
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
|
journal
|
October 2011 |
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
|
journal
|
December 2010 |
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
|
journal
|
December 2014 |
Theoretical Study of the Binding Energy of a Methane Molecule in a (H 2 O) 20 Dodecahedral Cage
|
journal
|
May 2014 |
Dispersionless Density Functional Theory
|
journal
|
December 2009 |
Property-optimized Gaussian basis sets for molecular response calculations
|
journal
|
October 2010 |
Tuning clathrate hydrates: Application to hydrogen storage
|
journal
|
February 2007 |
Exchange-hole dipole moment and the dispersion interaction revisited
|
journal
|
October 2007 |
Interaction of the van der Waals Type Between Three Atoms
|
journal
|
June 1943 |
Nonlocal van der Waals density functional: The simpler the better
|
journal
|
December 2010 |
Exchange-hole dipole moment and the dispersion interaction
|
journal
|
April 2005 |
Wavefunction methods for noncovalent interactions: Noncovalent interactions
- Hohenstein, Edward G.; Sherrill, C. David
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.84
|
journal
|
July 2011 |
Theoretical study on icosahedral water clusters
|
journal
|
January 2010 |
Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs
|
journal
|
October 2017 |
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
|
journal
|
August 2011 |
The ORCA program system: The ORCA program system
|
journal
|
June 2011 |
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
|
journal
|
March 2015 |
Extension of the Hartree−Fock Plus Dispersion Method by First-Order Correlation Effects
|
journal
|
December 2009 |
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
|
journal
|
December 2017 |
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
|
journal
|
May 2010 |
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
|
journal
|
August 2015 |
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
|
journal
|
January 2006 |
Polarization response of methane encapsulated in water cages
|
journal
|
June 2013 |
Approaching the complete-basis limit with a truncated many-body expansion
|
journal
|
December 2013 |
van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
|
journal
|
January 2015 |
Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions
|
journal
|
February 2018 |
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
|
journal
|
February 2009 |
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
|
journal
|
March 2017 |
Toward chemical accuracy in the description of ion–water interactions through many-body representations. Alkali-water dimer potential energy surfaces
|
journal
|
October 2017 |
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
|
journal
|
March 2014 |
Comparative investigation of polyhedral water cages of (H2O)n (n=20, 24, and 28) encaging CH4 and SF6 as guest molecules
|
journal
|
September 2014 |
Beyond pairwise additivity in London dispersion interactions
|
journal
|
February 2014 |
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
|
journal
|
January 2014 |
Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
- Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
https://doi.org/10.1002/wcms.93
|
journal
|
October 2011 |
Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H 2 O) 20
|
journal
|
March 2014 |
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
|
journal
|
January 2016 |
Stability and Vibrations of Guest Molecules in the Type II Clathrate Hydrate: A First-Principles Study of Solid Phase
|
journal
|
June 2015 |
Computational phase diagrams of noble gas hydrates under pressure
|
journal
|
October 2015 |
Clathrate hydrates with hydrogen-bonding guests
|
journal
|
January 2009 |
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
|
book
|
January 2013 |
Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”
|
journal
|
February 2014 |
Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions
|
journal
|
November 2011 |
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
|
journal
|
July 2013 |
Stability, Adsorption, and Diffusion of , , and in Clathrate Hydrates
|
journal
|
September 2010 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
|
journal
|
January 2005 |
Theoretical studies of CO2(H2O)20,24,28 clusters: stabilization of cages in hydrates by CO2 guest molecules
|
journal
|
December 2003 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
|
journal
|
October 2011 |
Understanding the many-body expansion for large systems. II. Accuracy considerations
|
journal
|
April 2016 |
Towards a fundamental understanding of natural gas hydrates
|
journal
|
April 2002 |
Equilibrium composition between liquid and clathrate reservoirs on Titan
|
journal
|
September 2014 |
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
|
journal
|
July 2012 |
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
|
journal
|
January 2014 |
Fundamentals and Applications of Gas Hydrates
|
journal
|
July 2011 |
Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
|
journal
|
July 2015 |
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
|
journal
|
November 2012 |
Theoretical investigations of CH4, C2H6, CO2 and N2 guest molecules into a dodecahedron water cluster cavities
|
journal
|
September 2008 |
Prediction of Clathrate Structure Type and Guest Position by Molecular Mechanics
|
journal
|
May 2013 |
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
|
journal
|
September 2012 |
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
|
journal
|
January 2017 |
Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
|
journal
|
October 2014 |
The Performance of Density Functionals for Sulfate–Water Clusters
|
journal
|
February 2013 |
Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State
|
journal
|
July 2015 |
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
|
journal
|
June 2016 |
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
|
journal
|
March 2015 |
Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate Hydrate
|
journal
|
October 2004 |
Empirical correction to density functional theory for van der Waals interactions
|
journal
|
January 2002 |
Theoretical Studies of Host–Guest Interaction in Gas Hydrates
|
journal
|
December 2011 |
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
|
journal
|
January 2007 |
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
|
journal
|
February 2008 |
Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1 ππ* Excitonic Bright States
|
journal
|
March 2009 |
Potential effects of gas hydrate on human welfare
|
journal
|
March 1999 |
Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics
|
journal
|
January 2015 |
Ab initio studies of (H2O)28 hexakaidecahedral cluster with Ne, N2, CH4, and C2H6 guest molecules in the cavity
|
journal
|
April 2002 |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
|
journal
|
June 2005 |
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
|
journal
|
October 2016 |
Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
|
journal
|
November 2015 |
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
|
journal
|
November 1997 |
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
|
journal
|
May 2016 |
Erratum: “An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method” [J. Chem. Phys. 139, 034107 (2013)]
|
journal
|
March 2014 |
First-principles investigation on the structural stability of methane and ethane clathrate hydrates
|
journal
|
December 2011 |
Performance of SCAN density functional for a set of ionic liquid ion pairs
|
journal
|
January 2018 |
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
|
journal
|
June 2008 |
Asymptotic correction schemes for semilocal exchange-correlation functionals
|
journal
|
May 2013 |