Published in J Am Chem Soc on November 15, 2011
In situ measurement of exciton energy in hybrid singlet-fission solar cells. Nat Commun (2012) 1.07
Singlet exciton fission in solution. Nat Chem (2013) 1.01
The energy barrier in singlet fission can be overcome through coherent coupling and entropic gain. Nat Chem (2012) 0.95
Singlet fission in pentacene dimers. Proc Natl Acad Sci U S A (2015) 0.80
Coherent singlet fission activated by symmetry breaking. Nat Chem (2017) 0.78
The entangled triplet pair state in acene and heteroacene materials. Nat Commun (2017) 0.77
Enabling singlet fission by controlling intramolecular charge transfer in π-stacked covalent terrylenediimide dimers. Nat Chem (2016) 0.76
Nature of ground and electronic excited states of higher acenes. Proc Natl Acad Sci U S A (2016) 0.75
Singlet fission of hot excitons in π-conjugated polymers. Philos Trans A Math Phys Eng Sci (2015) 0.75
Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study. J Phys Chem A (2016) 0.75
Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering. Nat Commun (2016) 0.75
Magnetic dipolar interaction between correlated triplets created by singlet fission in tetracene crystals. Nat Commun (2015) 0.75
Opposite Anisotropy Effects of Singlet and Triplet Exciton Diffusion in Tetracene Crystal. ChemistryOpen (2016) 0.75
Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys (2006) 6.51
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys (2008) 5.98
Current status of the AMOEBA polarizable force field. J Phys Chem B (2010) 3.06
Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys (2008) 2.38
Simulated quantum computation of molecular energies. Science (2005) 2.02
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. J Am Chem Soc (2004) 1.93
Single-reference ab initio methods for the calculation of excited states of large molecules. Chem Rev (2005) 1.71
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. J Chem Phys (2004) 1.41
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J Phys Chem A (2007) 1.35
Polyhedral structures with an odd number of vertices: nine-atom clusters and supramolecular architectures. Dalton Trans (2008) 1.24
Auxiliary basis expansions for large-scale electronic structure calculations. Proc Natl Acad Sci U S A (2005) 1.14
An efficient self-consistent field method for large systems of weakly interacting components. J Chem Phys (2006) 1.14
Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys Chem Chem Phys (2006) 1.06
Long-range corrected double-hybrid density functionals. J Chem Phys (2009) 1.01
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. J Chem Phys (2008) 1.00
Intermolecular pi-to-pi bonding between stacked aromatic dyads. Experimental and theoretical binding energies and near-IR optical transitions for phenalenyl radical/radical versus radical/cation dimerizations. J Am Chem Soc (2004) 0.99
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. J Comput Chem (2007) 0.96
Electron donation in the water-water hydrogen bond. Chemistry (2009) 0.95
Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments. J Am Chem Soc (2003) 0.92
Ab initio calculations on the electronically excited states of small helium clusters. J Phys Chem A (2010) 0.88
Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method. J Chem Phys (2004) 0.88
A correlated electron view of singlet fission. Acc Chem Res (2013) 0.88
Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A (2007) 0.87
Linear scaling density fitting. J Chem Phys (2006) 0.86
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. J Am Chem Soc (2002) 0.85
Hydrogen physisorption on metal-organic framework linkers and metalated linkers: a computational study of the factors that control binding strength. J Am Chem Soc (2014) 0.85
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. J Chem Phys (2004) 0.85
ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy. Phys Chem Chem Phys (2014) 0.85
A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer. Phys Chem Chem Phys (2006) 0.84
Polyhedral structures with an odd number of vertices: nine-coordinate metal compounds. Chemistry (2008) 0.84
Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Phys Chem Chem Phys (2005) 0.84
M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) metal-organic frameworks exhibiting increased charge density and enhanced H2 binding at the open metal sites. J Am Chem Soc (2014) 0.84
Charge-transfer and the hydrogen bond: spectroscopic and structural implications from electronic structure calculations. Faraday Discuss (2011) 0.84
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. Proc Natl Acad Sci U S A (2007) 0.83
Ligand association/dissociation paths and ill-defined coordination numbers. Chemistry (2010) 0.83
Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. J Chem Phys (2006) 0.83
Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes. Phys Chem Chem Phys (2013) 0.81
How diradicaloid is a stable diradical? Chemphyschem (2003) 0.81
Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. Phys Chem Chem Phys (2009) 0.81
Stereochemistry of complexes with double and triple metal-ligand bonds: a continuous shape measures analysis. Inorg Chem (2014) 0.81
Semiempirical double-hybrid density functional with improved description of long-range correlation. J Phys Chem A (2008) 0.81
Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity. J Am Chem Soc (2006) 0.80
Computational and experimental study of the mechanism of hydrogen generation from water by a molecular molybdenum-oxo electrocatalyst. J Am Chem Soc (2012) 0.80
An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level. J Chem Phys (2012) 0.80
Critical Factors Driving the High Volumetric Uptake of Methane in Cu₃(btc)₂. J Am Chem Soc (2015) 0.80
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission. Proc Natl Acad Sci U S A (2007) 0.80
Finding Our Way in the Dark Proteome. J Am Chem Soc (2016) 0.80
Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: theory and analysis of the water dimer. J Chem Phys (2013) 0.79
Characterizing the dimerizations of phenalenyl radicals by ab initio calculations and spectroscopy: sigma-bond formation versus resonance pi-stabilization. J Phys Chem A (2005) 0.79
Hartree-Fock exchange computed using the atomic resolution of the identity approximation. J Chem Phys (2008) 0.79
Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. J Phys Chem A (2005) 0.79
First-principles, quantum-mechanical simulations of electron solvation by a water cluster. Proc Natl Acad Sci U S A (2006) 0.79
Catalytic upgrading of biomass-derived methyl ketones to liquid transportation fuel precursors by an organocatalytic approach. Angew Chem Int Ed Engl (2015) 0.79
Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. J Comput Chem (2007) 0.79
Intermediate-valence tautomerism in decamethylytterbocene complexes of methyl-substituted bipyridines. J Am Chem Soc (2010) 0.78
Dual-basis analytic gradients. 1. Self-consistent field theory. J Phys Chem A (2006) 0.78
Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. Phys Chem Chem Phys (2005) 0.78
Magnetism of cyano-bridged Ln3+-M3+ complexes. Part II: one-dimensional complexes (Ln3+ = Eu, Tb, Dy, Ho, Er, Tm; M3+ = Fe or Co) with bpy as blocking ligand. Inorg Chem (2005) 0.78
Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis. Phys Chem Chem Phys (2013) 0.78
Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests. Phys Chem Chem Phys (2011) 0.78
A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: oxidation state dependent plasticity and the formation of a singlet diradicaloid. J Am Chem Soc (2008) 0.78
LOBA: a localized orbital bonding analysis to calculate oxidation states, with application to a model water oxidation catalyst. Phys Chem Chem Phys (2009) 0.77
Quantum mechanical modeling of catalytic processes. Annu Rev Chem Biomol Eng (2011) 0.77
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. J Phys Chem B (2007) 0.77
Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches. J Chem Theory Comput (2015) 0.77
Direct observation of photoinduced bent nitrosyl excited-state complexes. J Phys Chem A (2008) 0.77
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates. J Chem Phys (2005) 0.77
Transition state-finding strategies for use with the growing string method. J Chem Phys (2009) 0.77
Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis. Phys Chem Chem Phys (2012) 0.77
Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states. J Chem Phys (2008) 0.77
Impact of metal and anion substitutions on the hydrogen storage properties of M-BTT metal-organic frameworks. J Am Chem Soc (2013) 0.77
Molecules and crystals with both icosahedral and cubic symmetry. Chem Commun (Camb) (2008) 0.77
Mechanism of the electrocatalytic reduction of protons with diaryldithiolene cobalt complexes. J Am Chem Soc (2014) 0.77
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations. J Chem Theory Comput (2016) 0.77
Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure. J Comput Chem (2008) 0.77
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? J Chem Theory Comput (2017) 0.76
New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions. Dalton Trans (2014) 0.76
Modeling the charge transfer between alkali metals and polycyclic aromatic hydrocarbons using electronic structure methods. J Phys Chem A (2010) 0.76
Advanced Potential Energy Surfaces for Molecular Simulation. J Phys Chem B (2016) 0.76
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals. J Chem Theory Comput (2015) 0.76
Simulated photoelectron spectra of the cyanide-water anion via quasiclassical molecular dynamics. J Phys Chem A (2011) 0.76
The spin-flip extended single excitation configuration interaction method. J Chem Phys (2008) 0.76
A localized basis that allows fast and accurate second-order Moller-Plesset calculations. J Chem Phys (2005) 0.76
Dispersion-corrected Møller-Plesset second-order perturbation theory. J Chem Phys (2009) 0.76
Efficient exploration of reaction paths via a freezing string method. J Chem Phys (2011) 0.75
A tractable and accurate electronic structure method for static correlations: the perfect hextuples model. J Chem Phys (2010) 0.75
Electronic structures and reaction dynamics of open-shell species. Phys Chem Chem Phys (2009) 0.75
Theoretical study of substituted PBPB dimers: structural analysis, tetraradical character, and excited states. J Am Chem Soc (2010) 0.75
A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory. J Phys Chem A (2011) 0.75
Photosensitization mechanism of Cu(ii) porphyrins. Phys Chem Chem Phys (2017) 0.75
Post-modern valence bond theory for strongly correlated electron spins. Phys Chem Chem Phys (2011) 0.75
Effect of Aspect Ratio on Multiparticle Auger Recombination in Single-Walled Carbon Nanotubes: Time Domain Atomistic Simulation. Nano Lett (2017) 0.75
Exploring the rich energy landscape of sulfate-water clusters SO4(2-) (H2O)(n=3-7): an electronic structure approach. J Phys Chem A (2011) 0.75
The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. J Chem Phys (2009) 0.75
A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models. J Chem Phys (2010) 0.75
Orbitals that are unrestricted in active pairs for generalized valence bond coupled cluster methods. J Phys Chem A (2010) 0.75
The formulation and performance of a perturbative correction to the perfect quadruples model. J Chem Phys (2011) 0.75
Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model. J Chem Phys (2009) 0.75
Ab initio molecular dynamics with dual basis set methods. J Phys Chem A (2010) 0.75
Characterization of electronically excited states in anionic acetonitrile clusters. Phys Chem Chem Phys (2011) 0.75