David Sherrill
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American chemist
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Chemistry
David Sherrill's Degrees
- PhD Chemistry University of Georgia
- Bachelors Chemistry University of California, Berkeley
Why Is David Sherrill Influential?
(Suggest an Edit or Addition)According to Wikipedia, Charles David Sherrill is a professor of chemistry and computational science and engineering at Georgia Tech working in the areas of theoretical chemistry, computational quantum chemistry, and scientific computing. His research focuses on the development and application of theoretical methods for non-covalent interactions between molecules. He is the lead principal investigator of the Psi open-source quantum chemistry program.
David Sherrill's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package (2014) (2204)
- Advances in methods and algorithms in a modern quantum chemistry program package. (2006) (2045)
- Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer (2002) (1007)
- Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. (2017) (846)
- Psi4: an open‐source ab initio electronic structure program (2012) (818)
- High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers (2006) (617)
- Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules. (2008) (582)
- Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals. (2011) (578)
- Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations (2004) (521)
- Substituent Effects in π−π Interactions: Sandwich and T-Shaped Configurations (2004) (489)
- Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies. (2014) (469)
- Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions. (2011) (362)
- 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. (2009) (332)
- Wavefunction methods for noncovalent interactions (2012) (325)
- The Configuration Interaction Method: Advances in Highly Correlated Approaches (1999) (321)
- Psi4 1.4: Open-source software for high-throughput quantum chemistry. (2020) (282)
- Effects of heteroatoms on aromatic pi-pi interactions: benzene-pyridine and pyridine dimer. (2009) (280)
- Basis set consistent revision of the S22 test set of noncovalent interaction energies. (2010) (279)
- 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. (2011) (270)
- Energy component analysis of π interactions. (2013) (256)
- PSI3: An open‐source Ab Initio electronic structure package (2007) (245)
- 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 (2010) (245)
- Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory. (2016) (227)
- Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions (2003) (221)
- Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory. (2010) (214)
- Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+ (1998) (212)
- Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model (1998) (198)
- Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals (2002) (172)
- The Effect of Multiple Substituents on Sandwich and T‐Shaped π–π Interactions (2006) (170)
- Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. (2011) (160)
- Aliphatic C-H/pi interactions: Methane-benzene, methane-phenol, and methane-indole complexes. (2006) (153)
- Frontiers in electronic structure theory. (2010) (151)
- Models of S/π interactions in protein structures: Comparison of the H2S–benzene complex with PDB data (2007) (148)
- Second order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model (2000) (146)
- Tensor hypercontraction. II. Least-squares renormalization. (2012) (145)
- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes. (2009) (141)
- Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions. (2014) (134)
- Beyond the benzene dimer : An investigation of the additivity of π-π interactions (2005) (130)
- Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions. (2012) (129)
- Is Mo/ller–Plesset perturbation theory a convergent ab initio method? (2000) (129)
- Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes. (2011) (128)
- Potential energy curves for cation-pi interactions: off-axis configurations are also attractive. (2009) (126)
- A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions? (2003) (126)
- Substituent effects in parallel-displaced pi-pi interactions. (2008) (125)
- Substituent effects in sandwich configurations of multiply substituted benzene dimers are not solely governed by electrostatic control. (2009) (121)
- Origin of the surprising enhancement of electrostatic energies by electron-donating substituents in substituted sandwich benzene dimers. (2011) (120)
- Investigations into the Stability of Tethered Palladium(II) Pincer Complexes during Heck Catalysis (2005) (118)
- Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods (2004) (117)
- Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models (2000) (115)
- Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian. (2013) (115)
- Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy. (2008) (115)
- ON THE PERFORMANCE OF DENSITY FUNCTIONAL THEORY FOR SYMMETRY-BREAKING PROBLEMS (1999) (111)
- The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation (2003) (109)
- Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods (2003) (108)
- Assessment of standard force field models against high‐quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions (2009) (97)
- Estimates of the ab initio limit for sulfur-pi interactions: the H2S-benzene dimer. (2005) (95)
- Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions. (2007) (95)
- Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals. (2010) (94)
- Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory. (2011) (93)
- The XΣg+1, BΔg1, and B′Σg+1 states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks (2005) (93)
- First principles computation of lattice energies of organic solids: the benzene crystal. (2008) (91)
- Quantum-mechanical evaluation of π-π versus substituent-π interactions in π stacking: direct evidence for the Wheeler-Houk picture. (2014) (91)
- 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. (2012) (91)
- Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. (2018) (88)
- On the relationship between bond-length alternation and many-electron self-interaction error. (2012) (84)
- An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations. (2010) (79)
- Quantum-mechanical analysis of the energetic contributions to π stacking in nucleic acids versus rise, twist, and slide. (2013) (78)
- Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis (1998) (78)
- Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers. (2007) (78)
- Redox-active ligands facilitate bimetallic O2 homolysis at five-coordinate oxorhenium(V) centers. (2010) (77)
- Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition. (2014) (77)
- ISOTOPIC RATIOS IN TITAN's METHANE: MEASUREMENTS AND MODELING (2012) (74)
- N8: A Structure Analogous to Pentalene, and Other High-Energy Density Minima (1995) (71)
- Natural orbitals as substitutes for optimized orbitals in complete active space wavefunctions (2004) (70)
- Appointing silver and bronze standards for noncovalent interactions: a comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches. (2014) (70)
- The electron and nuclear orbitals model: current challenges and future prospects (2004) (70)
- On the accuracy limits of orbital expansion methods: Explicit effects of k-functions on atomic and molecular energies (2003) (65)
- Challenges of laser-cooling molecular ions (2011) (64)
- Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition. (2014) (64)
- Do deuteriums form stronger CH-π interactions? (2012) (64)
- The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions. (2017) (60)
- Accurately characterizing the pi-pi interaction energies of indole-benzene complexes. (2010) (59)
- Estimates of the ab initio limit for pi-pi interactions: the benzene dimer. (2002) (59)
- Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals. (2013) (59)
- Communication: resolving the three-body contribution to the lattice energy of crystalline benzene: benchmark results from coupled-cluster theory. (2014) (59)
- Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit. (2016) (58)
- Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction. (2014) (56)
- Buckyplates and buckybowls: examining the effects of curvature on π-π interactions. (2012) (55)
- Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding. (2015) (54)
- Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra (2012) (52)
- Reactive desorption electrospray ionization mass spectrometry (DESI-MS) of natural products of a marine alga (2009) (52)
- Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems. (2013) (51)
- The Energy Computation Paradox and ab initio Protein Folding (2011) (49)
- Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. (2016) (47)
- High-level ab initio studies of hydrogen abstraction from prototype hydrocarbon systems. (2006) (46)
- Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P2, and PCCP. (2011) (45)
- Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration. (2015) (45)
- Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices (2001) (45)
- Density-fitted singles and doubles coupled cluster on graphics processing units (2014) (44)
- Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State. (2015) (43)
- Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations. (2013) (42)
- Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. (2017) (41)
- Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions. (2013) (41)
- Desorption electrospray ionization reactions between host crown ethers and the influenza neuraminidase inhibitor oseltamivir for the rapid screening of Tamiflu. (2008) (40)
- Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF). (2019) (39)
- Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction. (2013) (39)
- Important configurations in configuration interaction and coupled-cluster wave functions (2005) (38)
- High-accuracy quantum mechanical studies of pi-pi interactions in benzene dimers. (2006) (38)
- A versatile co(bisalen) unit for homogeneous and heterogeneous cooperative catalysis in the hydrolytic kinetic resolution of epoxides. (2009) (38)
- A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks (2003) (38)
- The electronic structure of oxo-Mn(salen): single-reference and multireference approaches. (2006) (38)
- Computations of Noncovalent π Interactions (2009) (38)
- Substituent effects in pi-pi interactions: sandwich and T-shaped configurations. (2004) (37)
- Assessing the performance of density functional theory for the electronic structure of metal-salens: the M06 suite of functionals and the d⁴-metals. (2010) (37)
- Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]. (2011) (36)
- Closs's diradical: some surprises on the potential energy hypersurface (1992) (36)
- Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps. (2016) (35)
- Benchmark configuration interaction spectroscopic constants for X 1Σg+ C2 and X 1Σ+ CN+ (1998) (35)
- Density functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules (2001) (34)
- Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation. (2017) (33)
- Macrocyclic cyclooctene-supported AlCl-salen catalysts for conjugated addition reactions: effect of linker and support structure on catalysis. (2009) (32)
- Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error. (2014) (31)
- High accuracy ab initio studies of Li6+, Li6-, and three isomers of Li6. (2005) (31)
- The performance of density functional theory for equilibrium molecular properties of symmetry breaking molecules (2001) (31)
- Assessing the performance of density functional theory for the electronic structure of metal-salens: the d2-metals. (2008) (30)
- An assessment of the accuracy of multireference configuration interaction (MRCI) and complete-active-space second-order perturbation theory (CASPT2) for breaking bonds to hydrogen (2003) (30)
- The bigger, the better: Ring-size effects of macrocyclic oligomeric Co(III)-salen catalysts (2011) (30)
- Orbital-optimized MP2.5 and its analytic gradients: approaching CCSD(T) quality for noncovalent interactions. (2014) (29)
- A Tyrosine-Rich Cell Surface Protein in the Diatom Amphora coffeaeformis Identified through Transcriptome Analysis and Genetic Transformation (2014) (28)
- An Introduction to Hartree-Fock Molecular Orbital Theory (2009) (28)
- Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation. (2016) (27)
- Cyclopropyne and Silacyclopropyne: A World of Difference (1996) (27)
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials. (2020) (26)
- Mechanisms of H2O desorption from amorphous solid water by 157-nm irradiation: an experimental and theoretical study. (2013) (26)
- A Comparison of One-Particle Basis Set Completeness, Higher-Order Electron Correlation, Relativistic Effects, and Adiabatic Corrections for Spectroscopic Constants of BH, CH+, and NH† (2004) (26)
- X̃3B1, ã1A1, b̃1B1, and c̃1Electronic States of (1998) (25)
- The à 1Au state and the T2 potential surface of acetylene: Implications for triplet perturbations in the fluorescence spectra of the à state (1996) (24)
- Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi. (2018) (24)
- Tipping the Balance between S-π and O-π Interactions. (2018) (23)
- Electronic structure software. (2020) (22)
- Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes. (2018) (21)
- Energetics of zinc-mediated interactions in the allosteric pathways of metal sensor proteins. (2013) (21)
- General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water (2005) (21)
- 1-Silavinylidene: The First Unsaturated Silylene (1995) (21)
- Acetylene: Synergy between theory and experiment (1993) (21)
- Role of long-range intermolecular forces in the formation of inorganic nanoparticle clusters. (2011) (20)
- The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions. (2017) (20)
- Hybrid correlation models based on active-space partitioning: correcting second-order Moller-Plesset perturbation theory for bond-breaking reactions. (2005) (20)
- The X˜1A1, a˜3B1, a˜1B˜1, and B˜1A1 electronic states of SiH2 (1997) (19)
- Analytic energy gradients for the orbital-optimized second-order Møller-Plesset perturbation theory. (2013) (19)
- Complete basis set extrapolations for low-lying triplet electronic states of acetylene and vinylidene (2000) (18)
- Redox-linked conformational control of proton-coupled electron transfer: Y122 in the ribonucleotide reductase β2 subunit. (2013) (18)
- X-ray structures, photophysical characterization, and computational analysis of geometrically constrained copper(I)--phenanthroline complexes. (2003) (18)
- The Equilibrium Geometry, Harmonic Vibrational Frequencies, and Estimated ab Initio Limit for the Barrier to Planarity of the Ethylene Radical Cation (2002) (18)
- Benchmark studies of electron correlation in six-electron systems (1994) (17)
- Assessing the performance of density functional theory for the electronic structure of metal-salens: the d6-metals. (2008) (16)
- Full configuration interaction benchmarks for the X̃ 3B1, ã 1A1, b̃ 1B1 and c̃ 1A1 states of methylene (1997) (16)
- Chapter 4 Bond Breaking in Quantum Chemistry (2005) (16)
- Full configuration interaction benchmarks for the states of methylene (1997) (16)
- Analysis of transition state stabilization by non-covalent interactions in the Houk-List model of organocatalyzed intermolecular Aldol additions using functional-group symmetry-adapted perturbation theory. (2016) (16)
- Editorial: Reflections on fifty years of density functional theory. (2014) (16)
- Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs (2021) (15)
- Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory. (2020) (15)
- C-H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. (2017) (14)
- Assessing the performance of density functional theory for the electronic structure of metal-salens: the 3d(0)-metals. (2008) (14)
- An Error and Efficiency Analysis of Approximations to Møller−Plesset Perturbation Theory (2010) (14)
- Ab initio thermochemistry of the hydrogenation of hydrocarbon radicals using silicon-, germanium-, tin-, and lead-substituted methane and isobutane. (2007) (14)
- Low‐lying singlet excited states of isocyanogen (2008) (14)
- The à 1A‘ state of isocyanogen (CNCN) (1994) (14)
- Optimization of MCSCF excited states using directions of negative curvature (2002) (14)
- Structures of protonated benzene dimer and intermolecular interaction decomposition via symmetry-adapted perturbation theory (2011) (13)
- Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge (2020) (13)
- Full Configuration Interaction Energies, Geometries, and Quartic Force Fields of the Nitrenium Ion (1998) (13)
- The CH-π interactions of methyl ethers as a model for carbohydrate-N-heteroarene interactions. (2014) (12)
- A general diagrammatic algorithm for contraction and subsequent simplification of second-quantized expressions. (2004) (12)
- Beyond the benzene dimer: an investigation of the additivity of pi-pi interactions. (2005) (11)
- Python implementation of the restrained electrostatic potential charge model (2020) (11)
- Noncovalent Helicene Structure between Nucleic Acids and Cyanuric Acid. (2020) (11)
- PSI4Education: Computational Chemistry Labs Using Free Software (2015) (10)
- Chloride Maintains a Protonated Internal Water Network in the Photosynthetic Oxygen Evolving Complex. (2017) (10)
- The effect of multiple substituents on sandwich and T-shaped pi-pi interactions. (2006) (10)
- Co(III) complexes of tetradentate X 3 L type ligands: Synthesis, electronic structure, and reactivity (2015) (10)
- Competition Between π-π and C-H/π Interactions: A Comparison of the Structural and Electronic Properties of Alkoxy-Substituted 1,8-Bis((propyloxyphenyl)ethynyl)naphthalenes. (2015) (10)
- CLIFF: A component-based, machine-learned, intermolecular force field. (2021) (10)
- N8: A Structure Analogous to Pentalene, and Other High Energy Density Minima. (1995) (10)
- Counterion and substrate effects on barrier heights of the hydrolytic kinetic resolution of terminal epoxides catalyzed by Co(III)-salen. (2015) (9)
- The anomalous behavior of the Zeeman anticrossing spectra of à 1Au acetylene: Theoretical considerations (1996) (9)
- Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles. (2021) (8)
- Iterative Coupled‐Cluster Methods on Graphics Processing Units (2016) (8)
- Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics. (2021) (8)
- Bond breaking in quantum chemistry : A comparison of single-and multi-reference methods (2007) (8)
- An Introduction to Configuration Interaction Theory (1995) (8)
- Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory. (2020) (8)
- CrystaLattE: Automated computation of lattice energies of organic crystals exploiting the many-body expansion to achieve dual-level parallelism. (2019) (8)
- The proto-Nucleic Acid Builder: a software tool for constructing nucleic acid analogs (2020) (7)
- On the orbital dependence of compact, weight-selected configuration interaction and coupled-cluster wave functions (2005) (7)
- Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. (2017) (7)
- Some Simple Results Following from Löwdin’s Partitioning Technique (2007) (7)
- Molecular geometry and vibrational frequency predictions from the CISD[TQ] wavefunction: the water molecule (1997) (6)
- Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones. (2018) (6)
- X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases. (2021) (6)
- Techniques for high-performance construction of Fock matrices. (2020) (6)
- Hybrid correlation models based on active-space partitioning: seeking accurate O(N5) ab initio methods for bond breaking. (2006) (5)
- Monomethyl gallium: prelude to experiment (1996) (5)
- The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water. (2022) (4)
- Comparison between molecular geometry and harmonic vibrational frequency predictions from CISD[TQ] and CISDTQ wave functions for hydrogen sulfide (1997) (4)
- Wavefunction Theory Approaches to Noncovalent Interactions (2017) (4)
- Water Bridges Conduct Sequential Proton Transfer in Photosynthetic Oxygen Evolution. (2019) (3)
- Full configuration interaction potential energy curves for the X (1)Sigma(g) (+), B (1)Delta(g), and B(') (1)Sigma(g) (+) states of C(2): a challenge for approximate methods. (2004) (3)
- Introduction to Electronic Structure Theory (2003) (3)
- Mechanisms of H 2 O Desorption from Amorphous Solid Water by 157-nm Irradiation : An Experimental and Theoretical Study (2013) (3)
- Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory. (2021) (3)
- Morphology of Organic Semiconductors Electrically Doped from Solution Using Phosphomolybdic Acid (2019) (3)
- A nonconjugated radical polymer with stable red luminescence in the solid state. (2020) (2)
- Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD. (2017) (2)
- The X1Sigmag+, B1Deltag, and B' 1Sigmag+ states of C2: a comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks. (2005) (2)
- Challenges of Molecular Nanotechnology for Space Exploration (2005) (1)
- JCP Emerging Investigator Special Collection 2019. (2020) (1)
- The Multiconfigurational Self-Consistent-Field Method (2014) (1)
- Erratum: 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. (2014) (1)
- Chemical physics software. (2021) (1)
- Analytic Gradients of Configuration Interaction Energies (2009) (1)
- A special issue of Molecular Physics honoring Prof. Henry F. Schaefer III (2009) (1)
- A Comparison of Density Functional and Coupled-Cluster Theories for the Equilibrium Properties of Valence Excited Electronic States: Spectroscopic Constants of Diatomics (2011) (0)
- 2021 JCP Emerging Investigator Special Collection. (2023) (0)
- Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory (2003) (0)
- Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine. (2023) (0)
- Notes on Elementary Linear Algebra (2016) (0)
- Theoretical models for potential energy landscapes of challenging chemical systems (2010) (0)
- Invited talks CHALLENGES OF LASER COOLING MOLECULAR IONS∗ (2011) (0)
- Introduction to proceedings of Molecular Quantum Mechanics 2010: from methylene to DNA and beyond (2010) (0)
- Density-Fitting Approximations to the Electron Repulsion Integrals (2010) (0)
- Career theoretical studies of bond-breaking, diradicals and non-dynamical correlation (2009) (0)
- The X , B , and B ′ states of C 2 : A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks (2013) (0)
- molecular mechanics (2020) (0)
- Chemistry 4681 Module: Electronic Structure of Small Molecules Background Handout (2000) (0)
- SIMULATING THERMODYNAMICS AND KINETICS OF LIVING POLYMERIZATION (2007) (0)
- Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods. (2023) (0)
- An Introduction to Conflguration Interaction Theory (1995) (0)
- Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals. (2022) (0)
- Quasi-degenerate Perturbation Theory for Singlet Fission Bi-exciton States (2019) (0)
- Derivation of the Conflguration Interaction Singles (CIS) Method for Various Single Determinant References and Extensions to Include Selected Double Substitutions (XCIS) (1996) (0)
- Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange-correlation kernels for dispersion terms. (2022) (0)
- The computational chemistry end station (2010) (0)
- Some Notes on Excited Electronic States (0)
- CHAPTER 1 Computations of Noncovalent p Interactions (2008) (0)
- High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs. (2023) (0)
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