Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
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December 2014 |
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
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July 2019 |
Energy Component Analysis of π Interactions
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June 2012 |
Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values
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June 1998 |
Interstellar Chemistry: A Strategy for Detecting Polycyclic Aromatic Hydrocarbons in Space
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March 2005 |
The structure of graphitic carbons
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May 1951 |
Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes
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July 2009 |
π-π Stacking of curved carbon networks: The corannulene dimer
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January 2009 |
The electric quadrupole moments of benzene and hexafluorobenzene
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March 1981 |
Nanoscale π–π stacked molecules are bound by collective charge fluctuations
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February 2017 |
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
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January 2012 |
Taking the Aromaticity out of Aromatic Interactions
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July 2011 |
Stacking interactions of borazine: important stacking at large horizontal displacements and dihydrogen bonding governed by electrostatic potentials of borazine
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January 2019 |
Physical origins of interactions in dimers of polycyclic aromatic hydrocarbons
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January 2008 |
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
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May 2010 |
Molecular Plasmonics
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August 2015 |
The Nature of the Noncovalent Interactions between Benzene and C 60 Fullerene
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July 2016 |
Substituent Effects in C 6 F 6 C 6 H 5 X Stacking Interactions
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December 2006 |
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
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March 2017 |
The structures of liquid pyridine and naphthalene: the effects of heteroatoms and core size on aromatic interactions
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January 2018 |
Graphane: A two-dimensional hydrocarbon
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April 2007 |
The nature of .pi.-.pi. interactions
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July 1990 |
The molecular electric quadrupole moment and solid-state architecture
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November 1993 |
Toward Predictive Molecular Dynamics Simulations of Asphaltenes in Toluene and Heptane
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November 2019 |
Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene
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August 2008 |
Origin of the Surprising Enhancement of Electrostatic Energies by Electron-Donating Substituents in Substituted Sandwich Benzene Dimers
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August 2011 |
Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer
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September 2002 |
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
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January 2014 |
Beyond pairwise additivity in London dispersion interactions
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February 2014 |
Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations
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June 2004 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
π-Stacking Interactions: ALIVE AND WELL IN PROTEINS
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June 1998 |
Rethinking the term “pi-stacking”
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January 2012 |
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
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April 2004 |
Polar Interactions between Stackedπ Systems in Fluorinated 1,8-Diarylnaphthalenes: Importance of Quadrupole Moments in Molecular Recognition
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May 1995 |
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
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July 2013 |
Energy Band-Gap Engineering of Graphene Nanoribbons
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May 2007 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands
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June 2017 |
Collective many-body van der Waals interactions in molecular systems
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August 2012 |
Revealing Noncovalent Interactions
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May 2010 |
Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations
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November 2004 |
π-π interactions: the geometry and energetics of phenylalanine-phenylalanine interactions in proteins
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April 1991 |
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
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February 2009 |
Hydrogenated monolayer graphene with reversible and tunable wide band gap and its field-effect transistor
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November 2016 |
Substituent Effects in Parallel-Displaced π-π Stacking Interactions: Distance Matters
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May 2017 |
Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
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March 2008 |
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
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May 2019 |
On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems
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August 2018 |
Temperature dependent structural changes in liquid benzene studied using neutron diffraction
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July 2019 |
A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene
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October 2012 |
Noncovalent Interactions and Impact of Charge Penetration Effects in Linear Oligoacene Dimers and Single Crystals
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May 2016 |
Dielectric function, screening, and plasmons in two-dimensional graphene
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May 2007 |
Do Special Noncovalent π–π Stacking Interactions Really Exist?
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April 2008 |
Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings
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July 2014 |
Accurate and Efficient Method for Many-Body van der Waals Interactions
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June 2012 |
An approximate formula for the intermolecular Pauli repulsion between closed shell molecules
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December 1996 |
Understanding of Assembly Phenomena by Aromatic−Aromatic Interactions: Benzene Dimer and the Substituted Systems
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May 2007 |
Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
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April 2015 |
Highly accurate benchmark calculations of the interaction energies in the complexes C 6 H 6 ···C 6 X 6 (X = F, Cl, Br, and I): Wang et al .
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December 2016 |
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
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February 2009 |
Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions
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August 2006 |
Aromatic interactions
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January 2001 |
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
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April 2018 |
NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
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January 2011 |
Optical nano-imaging of gate-tunable graphene plasmons
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June 2012 |
Non-Covalent π-Stacking Interactions between Asphaltene and Porphyrin in Bitumen
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August 2020 |
Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions
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January 2020 |
Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
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March 2016 |
Understanding Substituent Effects in Noncovalent Interactions Involving Aromatic Rings
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June 2012 |
Intermolecular Interaction between Hexafluorobenzene and Benzene: Ab Initio Calculations Including CCSD(T) Level Electron Correlation Correction
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February 2006 |
Stacking interactions of resonance-assisted hydrogen-bridged rings and C 6 -aromatic rings
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January 2020 |
The ORCA quantum chemistry program package
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June 2020 |
Origin of substituent effects in edge-to-face aryl–aryl interactions
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April 2009 |
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
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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)]
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March 2014 |
An overlap model for estimating the anisotropy of repulsion
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February 1990 |
How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?
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September 2011 |
Quantum-Mechanical Evaluation of π–π versus Substituent−π Interactions in π Stacking: Direct Evidence for the Wheeler–Houk Picture
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December 2014 |
Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals
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February 2020 |
Local Nature of Substituent Effects in Stacking Interactions
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July 2011 |