Generalized Gradient Approximation Made Simple
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October 1996 |
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
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January 2002 |
NWChem: Past, present, and future
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May 2020 |
Semiempirical hybrid density functional with perturbative second-order correlation
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January 2006 |
The rotational spectrum, structure and dynamics of a benzene dimer
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March 1993 |
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
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May 1994 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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December 2011 |
High accuracy benchmark calculations on the benzene dimer potential energy surface
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October 2007 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Communication: Benzene dimer—The free energy landscape
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November 2013 |
A Road Map for the Calculation of Molecular Binding Energies
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October 2000 |
Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
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October 2008 |
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
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October 2020 |
Accurate ab Initio Binding Energies of the Benzene Dimer
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April 2006 |
Spin-component scaled second-order Møller–Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies
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July 2004 |
Chemical accuracy from quantum Monte Carlo for the benzene dimer
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September 2015 |
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
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July 2007 |
Similar chemistry, but different bond preferences in inter versus intra-protein interactions
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February 2008 |
Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
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September 2002 |
Benchmark calculations with correlated molecular wave functions. III. Configuration interaction calculations on first row homonuclear diatomics
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December 1993 |
Prototypical π–π dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods
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March 2021 |
Optimized density functionals from the extended G2 test set
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June 1998 |
Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
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January 2013 |
CH–π hydrogen bonds in biological macromolecules
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January 2014 |
Dissecting C−H∙∙∙π and N−H∙∙∙π Interactions in Two Proteins Using a Combined Experimental and Computational Approach
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December 2019 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Benchmark calculations with correlated molecular wave functions. I. Multireference configuration interaction calculations for the second row diatomic hydrides
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August 1993 |
Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
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August 1993 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability
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February 2014 |
Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer
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May 2014 |
Energy profile of the interconversion path between T-shape and slipped-parallel benzene dimers
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December 2002 |
Contribution of C-H … π Interactions to the Affinity and Specificity of Carbohydrate Binding Sites
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August 2011 |
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
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August 2005 |
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
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January 2006 |
Quantum Theory of Molecules and Solids Vol. 4: The Self‐Consistent Field for Molecules and Solids
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December 1974 |
Self-Consistent-Field Cluster Method for Polyatomic Molecules and Solids
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February 1972 |
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
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November 2004 |
Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced
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January 1996 |
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
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June 1996 |
C-h⋯π-interactions in proteins
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March 2001 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
A quantum chemistry study of benzene dimer
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August 1996 |
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
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January 2017 |
Inhomogeneous Electron Gas
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November 1964 |
The Performance of Density Functionals for Sulfate–Water Clusters
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February 2013 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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September 2003 |
Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems
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May 2007 |
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
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August 2006 |
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S †
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September 2009 |
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
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March 2011 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
On the T-shaped structures of the benzene dimer
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April 2007 |
Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies
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April 2007 |
Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions
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January 2020 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
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November 2004 |
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H 2 O) m , m = 2-6, 8, 11, 16, and 17
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June 2015 |
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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October 2011 |
CH/π Interactions in Carbohydrate Recognition
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June 2017 |