C David Sherrill

发表

Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett, 2020, The Journal of chemical physics.

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Lori A Burns, C David Sherrill, Michael S Marshall, 2014, Journal of chemical theory and computation.

Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi.

C David Sherrill, Ryan M Richard, Brandon W Bakr, 2018, Journal of chemical theory and computation.

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett, 2018, Journal of chemical theory and computation.

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.

Xiao Wang, Daniel G A Smith, Lori A Burns, 2017, Journal of chemical theory and computation.

Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP.

Edward G Hohenstein, C David Sherrill, Gregory S. Tschumper, 2011, Journal of chemical theory and computation.

Techniques for high-performance construction of Fock matrices.

Edmond Chow, Hua Huang, C David Sherrill, 2020, The Journal of chemical physics.

A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions.

C David Sherrill, Arteum D Bochevarov, C. Sherrill, 2004, The Journal of chemical physics.

High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems.

C David Sherrill, Berhane Temelso, Robert A Freitas, 2006, The journal of physical chemistry. A.

Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.

C David Sherrill, Jérôme F Gonthier, C. Sherrill, 2016, The Journal of chemical physics.

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.

Uğur Bozkaya, Justin M Turney, C David Sherrill, 2011, The Journal of chemical physics.

Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking.

C David Sherrill, Berhane Temelso, Arteum D Bochevarov, 2006, The Journal of chemical physics.

Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2013, Physical review letters.

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies.

Lori A Burns, Robert M Parrish, C David Sherrill, 2014, The Journal of chemical physics.

Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches.

Lori A Burns, C David Sherrill, Michael S Marshall, 2014, The Journal of chemical physics.

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition.

Robert M Parrish, C David Sherrill, C. Sherrill, 2014, The Journal of chemical physics.

High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6.

C David Sherrill, Berhane Temelso, C. Sherrill, 2005, The Journal of chemical physics.

Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2013, The Journal of chemical physics.

Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals.

Edward G Hohenstein, C David Sherrill, C. Sherrill, 2010, The Journal of chemical physics.

Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane.

C David Sherrill, Berhane Temelso, Robert A Freitas, 2007, The journal of physical chemistry. A.

Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12].

C David Sherrill, Michael S Marshall, 2011, Journal of chemical theory and computation.

Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error.

Robert M Parrish, C David Sherrill, Jean-Luc Brédas, 2014, The Journal of chemical physics.

Basis set consistent revision of the S22 test set of noncovalent interaction energies.

Edward G Hohenstein, C David Sherrill, Massimo Malagoli, 2010, The Journal of chemical physics.

Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition.

Robert M Parrish, C David Sherrill, C. Sherrill, 2014, Journal of chemical theory and computation.

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding.

Robert M Parrish, C David Sherrill, Jérôme F Gonthier, 2015, The Journal of chemical physics.

Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases.

Lori A Burns, C David Sherrill, Michael S Marshall, 2011, The Journal of chemical physics.

CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism.

Lori A Burns, C David Sherrill, Brandon W Bakr, 2019, The Journal of chemical physics.

Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.

Uğur Bozkaya, C David Sherrill, C. Sherrill, 2013, The Journal of chemical physics.

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations.

C David Sherrill, Álvaro Vázquez-Mayagoitia, Edoardo Aprà, 2010, Journal of chemical theory and computation.

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy.

Edward G Hohenstein, C David Sherrill, C. Sherrill, 2008, The Journal of chemical physics.

Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions.

C David Sherrill, Arteum D Bochevarov, C. Sherrill, 2005, The Journal of chemical physics.

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes.

C David Sherrill, Kenneth M Merz, Xiao He, 2011, Journal of chemical theory and computation.

Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules.

Edward G Hohenstein, C David Sherrill, Samuel T Chill, 2008, Journal of chemical theory and computation.

Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes.

Asem Alenaizan, Dominic A Sirianni, C David Sherrill, 2018, Journal of chemical theory and computation.

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes.

C David Sherrill, Gino A DiLabio, A. Becke, 2009, The Journal of chemical physics.

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation.

Uğur Bozkaya, C David Sherrill, C. Sherrill, 2016, The Journal of chemical physics.

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions.

Robert M Parrish, Edward G Hohenstein, Justin M Turney, 2011, The Journal of chemical physics.

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian.

A Eugene DePrince, C David Sherrill, C. Sherrill, 2013, Journal of chemical theory and computation.

On the relationship between bond-length alternation and many-electron self-interaction error.

Robert M Parrish, C David Sherrill, Jean-Luc Brédas, 2012, The Journal of chemical physics.

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions.

Lori A Burns, Edward G Hohenstein, C David Sherrill, 2011, Journal of chemical theory and computation.

Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2013, The Journal of chemical physics.

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.

Edward G Hohenstein, C David Sherrill, C. Sherrill, 2009, The journal of physical chemistry. A.

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals.

A Eugene DePrince, C David Sherrill, C. Sherrill, 2013, Journal of chemical theory and computation.

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation.

Uğur Bozkaya, C David Sherrill, C. Sherrill, 2017, The Journal of chemical physics.

Tensor hypercontraction. II. Least-squares renormalization.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2012, The Journal of chemical physics.

Accurately characterizing the pi-pi interaction energies of indole-benzene complexes.

Edward G Hohenstein, C David Sherrill, C. Sherrill, 2010, The journal of physical chemistry. A.

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2012, The Journal of chemical physics.

Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory.

Edward G Hohenstein, C David Sherrill, C. Sherrill, 2010, The Journal of chemical physics.

Estimates of the ab initio limit for pi-pi interactions: the benzene dimer.

C David Sherrill, Edward F. Valeev, Edward F Valeev, 2002, Journal of the American Chemical Society.