Published in J Am Chem Soc on December 09, 2014
Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study. Sci Rep (2016) 0.78
Nuclear conversion theory: molecular hydrogen in non-magnetic insulators. R Soc Open Sci (2016) 0.75
H₂ Adsorbed Site-to-Site Electronic Delocalization within IRMOF-1: Understanding Non-Negligible Interactions at High Pressure. Materials (Basel) (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
Carbon dioxide capture in metal-organic frameworks. Chem Rev (2011) 3.14
Current status of the AMOEBA polarizable force field. J Phys Chem B (2010) 3.06
Hydrogen storage in metal-organic frameworks. Chem Soc Rev (2009) 3.06
The pervasive chemistry of metal-organic frameworks. Chem Soc Rev (2009) 2.65
Systematic optimization of long-range corrected hybrid density functionals. J Chem Phys (2008) 2.38
Carbon dioxide capture: prospects for new materials. Angew Chem Int Ed Engl (2010) 2.22
Introduction to metal-organic frameworks. Chem Rev (2012) 2.16
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
Kondo resonance in a single-molecule transistor. Nature (2002) 1.91
A molecular MoS₂ edge site mimic for catalytic hydrogen generation. Science (2012) 1.74
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
Hydrogen storage in microporous metal-organic frameworks with exposed metal sites. Angew Chem Int Ed Engl (2008) 1.39
A molecular molybdenum-oxo catalyst for generating hydrogen from water. Nature (2010) 1.39
Hydrogen storage in a microporous metal-organic framework with exposed Mn2+ coordination sites. J Am Chem Soc (2006) 1.38
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. J Phys Chem A (2007) 1.35
Capture of carbon dioxide from air and flue gas in the alkylamine-appended metal-organic framework mmen-Mg2(dobpdc). J Am Chem Soc (2012) 1.31
Signatures of molecular magnetism in single-molecule transport spectroscopy. Nano Lett (2006) 1.30
Hydrocarbon separations in a metal-organic framework with open iron(II) coordination sites. Science (2012) 1.30
Impact of preparation and handling on the hydrogen storage properties of Zn4O(1,4-benzenedicarboxylate)3 (MOF-5). J Am Chem Soc (2007) 1.28
Magnetic blocking in a linear iron(I) complex. Nat Chem (2013) 1.20
Separation of hexane isomers in a metal-organic framework with triangular channels. Science (2013) 1.19
Strong exchange and magnetic blocking in N₂³⁻-radical-bridged lanthanide complexes. Nat Chem (2011) 1.18
Size-selective Lewis acid catalysis in a microporous metal-organic framework with exposed Mn2+ coordination sites. J Am Chem Soc (2008) 1.18
Broadly hysteretic H2 adsorption in the microporous metal-organic framework Co(1,4-benzenedipyrazolate). J Am Chem Soc (2008) 1.16
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
Strong H(2) binding and selective gas adsorption within the microporous coordination solid Mg(3)(O(2)C-C(10)H(6)-CO(2))(3). J Am Chem Soc (2005) 1.13
Microporous metal-organic frameworks incorporating 1,4-benzeneditetrazolate: syntheses, structures, and hydrogen storage properties. J Am Chem Soc (2006) 1.13
Strong CO2 binding in a water-stable, triazolate-bridged metal-organic framework functionalized with ethylenediamine. J Am Chem Soc (2009) 1.12
Complexes of earth-abundant metals for catalytic electrochemical hydrogen generation under aqueous conditions. Chem Soc Rev (2012) 1.10
Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. J Am Chem Soc (2011) 1.09
Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys Chem Chem Phys (2006) 1.06
Electrodeposited cobalt-sulfide catalyst for electrochemical and photoelectrochemical hydrogen generation from water. J Am Chem Soc (2013) 1.05
Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets. J Am Chem Soc (2011) 1.05
Slow magnetic relaxation in a high-spin iron(II) complex. J Am Chem Soc (2010) 1.03
Metal insertion in a microporous metal-organic framework lined with 2,2'-bipyridine. J Am Chem Soc (2010) 1.02
Long-range corrected double-hybrid density functionals. J Chem Phys (2009) 1.01
High-nuclearity metal-cyanide clusters: synthesis, magnetic properties, and inclusion behavior of open-cage species incorporating [(tach)M(CN)3] (M = Cr, Fe, Co) complexes. Inorg Chem (2003) 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
Slow magnetic relaxation in a family of trigonal pyramidal iron(II) pyrrolide complexes. J Am Chem Soc (2010) 0.98
Matrix isolation chemistry in a porous metal-organic framework: photochemical substitutions of N2 and H2 in Zn4O[(eta6-1,4-benzenedicarboxylate)Cr(CO)3]3. J Am Chem Soc (2007) 0.98
Slow magnetic relaxation at zero field in the tetrahedral complex [Co(SPh)4]2-. J Am Chem Soc (2011) 0.98
A N2(3-) radical-bridged terbium complex exhibiting magnetic hysteresis at 14 K. J Am Chem Soc (2011) 0.97
Cyanide-limited complexation of molybdenum(III): synthesis of octahedral [Mo(CN)(6)](3-) and cyano-bridged [Mo(2)(CN)(11)](5-). J Am Chem Soc (2002) 0.96
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
A cyano-bridged single-molecule magnet: slow magnetic relaxation in a trigonal prismatic MnMo(6)(CN)(18) cluster. J Am Chem Soc (2002) 0.94
Hydrogen storage in the dehydrated prussian blue analogues M3[Co(CN)6]2 (M = Mn, Fe, Co, Ni, Cu, Zn). J Am Chem Soc (2005) 0.94
Exchange coupling and magnetic blocking in bipyrimidyl radical-bridged dilanthanide complexes. J Am Chem Soc (2012) 0.94
Observation of Cu2+-H2 interactions in a fully desolvated sodalite-type metal-organic framework. Angew Chem Int Ed Engl (2007) 0.94
Observation of a secondary slow relaxation process for the field-induced single-molecule magnet U(H2BPz2)3. J Am Chem Soc (2010) 0.93
Molecular cobalt pentapyridine catalysts for generating hydrogen from water. J Am Chem Soc (2011) 0.93
Single-molecule charge transfer and bonding at an organic/inorganic interface: tetracyanoethylene on noble metals. Nano Lett (2007) 0.92
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
Synthesis and hydrogen storage properties of Be(12)(OH)(12)(1,3,5-benzenetribenzoate)(4). J Am Chem Soc (2009) 0.91
Multistep N2 breathing in the metal-organic framework co(1,4-benzenedipyrazolate). J Am Chem Soc (2010) 0.90
Selective precipitation of prions by polyoxometalate complexes. J Am Chem Soc (2005) 0.90
Dilution-induced slow magnetic relaxation and anomalous hysteresis in trigonal prismatic dysprosium(III) and uranium(III) complexes. Inorg Chem (2011) 0.89
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
Structural and electronic study of an amorphous MoS3 hydrogen-generation catalyst on a quantum-controlled photosensitizer. Angew Chem Int Ed Engl (2011) 0.88
A solid lithium electrolyte via addition of lithium isopropoxide to a metal-organic framework with open metal sites. J Am Chem Soc (2011) 0.87
Highly-selective and reversible O2 binding in Cr3(1,3,5-benzenetricarboxylate)2. J Am Chem Soc (2010) 0.87
Scaled second-order perturbation corrections to configuration interaction singles: efficient and reliable excitation energy methods. J Phys Chem A (2007) 0.87
Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites. J Am Chem Soc (2011) 0.87
Linear scaling density fitting. J Chem Phys (2006) 0.86
Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. J Am Chem Soc (2013) 0.86
Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin. J Am Chem Soc (2002) 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
CO2 dynamics in a metal-organic framework with open metal sites. J Am Chem Soc (2012) 0.85
Giant metal-cyanide coordination clusters: tetracapped edge-bridged cubic Cr(12)Ni(12)(CN)(48) and double face-centered cubic Cr(14)Ni(13)(CN)(48) species. Inorg Chem (2002) 0.85
Synthesis, structure, and magnetic characterization of a C3-symmetric Mn(III)3Cr(III) assembly: molecular recognition between a trinuclear Mn(III) triplesalen complex and a fac-triscyano Cr(III) complex. Inorg Chem (2009) 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
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
High-enthalpy hydrogen adsorption in cation-exchanged variants of the microporous metal-organic framework Mn3[(Mn4Cl)3(BTT)8(CH3OH)10]2. J Am Chem Soc (2007) 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
The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. J Am Chem Soc (2013) 0.83
Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. J Chem Phys (2006) 0.83
Directed assembly of metal-cyanide cluster magnets. Acc Chem Res (2005) 0.83
Slow magnetic relaxation in a trigonal prismatic uranium(III) complex. J Am Chem Soc (2009) 0.83
A redox-switchable single-molecule magnet incorporating [Re(CN)7]3-. J Am Chem Soc (2008) 0.83
Co(3)[Co(CN)(5)](2): a microporous magnet with an ordering temperature of 38 K. J Am Chem Soc (2002) 0.82
Slow magnetic relaxation in homoleptic trispyrazolylborate complexes of neodymium(III) and uranium(III). Dalton Trans (2012) 0.82
Magnetic blocking at 10 K and a dipolar-mediated avalanche in salts of the bis(η8-cyclooctatetraenide) complex [Er(COT)2]-. J Am Chem Soc (2013) 0.82
Tuning molecule-mediated spin coupling in bottom-up-fabricated vanadium-tetracyanoethylene nanostructures. Phys Rev Lett (2009) 0.82
Slow magnetic relaxation in a pseudotetrahedral cobalt(II) complex with easy-plane anisotropy. Chem Commun (Camb) (2012) 0.82
Surface charge of polyoxometalates modulates polymerization of the scrapie prion protein. Proc Natl Acad Sci U S A (2009) 0.82
[ReCl4(CN)2]2-: a high magnetic anisotropy building unit giving rise to the single-chain magnets (DMF)4MReCl4(CN)2 (M = Mn, Fe, Co, Ni). J Am Chem Soc (2010) 0.82
Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. J Am Chem Soc (2014) 0.82
Nickel(II)-molybdenum(III)-cyanide clusters: synthesis and magnetic behavior of species incorporating [(Me(3)tacn)Mo(CN)(3)]. J Am Chem Soc (2002) 0.82