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Estimates of the ab initio limit for pi-pi interactions: the benzene dimerHigh-accuracy quantum mechanical studies of pi-pi interactions in benzene dimersPotential energy curves for cation-pi interactions: off-axis configurations are also attractiveA tyrosine-rich cell surface protein in the diatom Amphora coffeaeformis identified through transcriptome analysis and genetic transformationEnergies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+The energy computation paradox and ab initio protein foldingAccurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit.Models of S/pi interactions in protein structures: comparison of the H2S benzene complex with PDB data.Advances in methods and algorithms in a modern quantum chemistry program package.Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand ComplexesPsi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins.Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals.Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian.Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration.Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.Substituent effects in parallel-displaced pi-pi interactions.Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals.Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.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-H2S.X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper(I)--phenanthroline complexes.Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory.Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.Energy component analysis of π interactions.Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control.Editorial: Reflections on fifty years of density functional theory.Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction.Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysis.Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu.Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex.C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition.Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.
P50
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P50
description
Amerikaans onderzoeker
@nl
forsker
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researcher
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հետազոտող
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name
C. David Sherrill
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C. David Sherrill
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Cd Sherrill
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Cd Sherrill
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Cd Sherrill
@nb
type
label
C. David Sherrill
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C. David Sherrill
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Cd Sherrill
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Cd Sherrill
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Cd Sherrill
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C. David Sherrill
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prefLabel
C. David Sherrill
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C. David Sherrill
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Cd Sherrill
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Cd Sherrill
@es
Cd Sherrill
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P106
P1153
7006038824
P21
P2456
P31
P496
0000-0002-5570-7666