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Property-optimized Gaussian basis sets for molecular response calculations
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Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
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Wavefunction methods for noncovalent interactions: Noncovalent interactions
- Hohenstein, Edward G.; Sherrill, C. David
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.84
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Exchange-hole dipole moment and the dispersion interaction
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Efficient calculation of coupled Kohn–Sham dynamic susceptibility functions and dispersion energies with density fitting
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Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene
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Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C 60 Interfaces: A Density Functional Theory Study
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Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
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Applications of large-scale density functional theory in biology
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A Teenager and his Mother
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Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
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Ab Initio Quantum Chemistry for Protein Structures
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Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Recent developments in symmetry‐adapted perturbation theory
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Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States
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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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Charge Separation and Charge Transfer in the Low-Lying Excited States of Pentacene
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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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Long-range correlation energy calculated from coupled atomic response functions
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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
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Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
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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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A simple measure of electron localization in atomic and molecular systems
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May 1990 |
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
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Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
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Density-Dependent Onset of the Long-Range Exchange: A Key to Donor–Acceptor Properties
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Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
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Size-Dependence of Nonempirically Tuned DFT Starting Points for G 0 W 0 Applied to π-Conjugated Molecular Chains
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Electrostatic considerations affecting the calculated HOMO–LUMO gap in protein molecules
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Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
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Time-Dependent Density-Functional Description of the 1 L a State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
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Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
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Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
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Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
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April 2018 |
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
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May 2008 |
Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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January 2001 |
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
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March 2009 |
Tuned Range-Separated Hybrids in Density Functional Theory
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Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory
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Comment on “Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory To Investigate Intermolecular Interactions”
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December 2001 |
Nature of ground and electronic excited states of higher acenes
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August 2016 |
Nine questions on energy decomposition analysis
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An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
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Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations
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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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Chemical content of the kinetic energy density
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Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
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Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules
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Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning
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Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
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