Published in Chemistry on January 01, 2007
A hierarchy of homodesmotic reactions for thermochemistry. J Am Chem Soc (2009) 1.77
Overcoming lability of extremely long alkane carbon-carbon bonds through dispersion forces. Nature (2011) 1.29
The folly of protobranching: turning repulsive interactions into attractive ones and rewriting the strain/stabilization energies of organic chemistry. Chemistry (2009) 0.82
Aromatic character of heptafulvene and its complexes with halogen atoms. J Mol Model (2011) 0.81
Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions. J Phys Chem A (2009) 0.80
An improved theoretical approach to the empirical corrections of density functional theory. J Comput Aided Mol Des (2011) 0.75
Kemp elimination catalysts by computational enzyme design. Nature (2008) 8.19
De novo computational design of retro-aldol enzymes. Science (2008) 7.62
Computational design of an enzyme catalyst for a stereoselective bimolecular Diels-Alder reaction. Science (2010) 4.32
Predicting molecules--more realism, please! Angew Chem Int Ed Engl (2008) 3.44
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chem Rev (2005) 2.87
Free radical biology and medicine: it's a gas, man! Am J Physiol Regul Integr Comp Physiol (2006) 2.25
A hierarchy of homodesmotic reactions for thermochemistry. J Am Chem Soc (2009) 1.77
Chemical genetics screen for enhancers of rapamycin identifies a specific inhibitor of an SCF family E3 ubiquitin ligase. Nat Biotechnol (2010) 1.71
Iterative approach to computational enzyme design. Proc Natl Acad Sci U S A (2012) 1.60
An efficient algorithm for energy gradients and orbital optimization in valence bond theory. J Comput Chem (2009) 1.52
Which NICS aromaticity index for planar pi rings is best? Org Lett (2006) 1.45
The reduction potential of nitric oxide (NO) and its importance to NO biochemistry. Proc Natl Acad Sci U S A (2002) 1.45
Besides N(2), What Is the Most Stable Molecule Composed Only of Nitrogen Atoms? Inorg Chem (1996) 1.38
Bridging the gaps in design methodologies by evolutionary optimization of the stability and proficiency of designed Kemp eliminase KE59. Proc Natl Acad Sci U S A (2012) 1.36
Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. J Phys Chem B (2006) 1.34
Bifurcations on potential energy surfaces of organic reactions. Angew Chem Int Ed Engl (2008) 1.30
How accurate are DFT treatments of organic energies? Org Lett (2007) 1.28
Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations. Proc Natl Acad Sci U S A (2004) 1.20
Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods. Angew Chem Int Ed Engl (2008) 1.19
Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: mechanism of ammonia/ammonium transport. J Am Chem Soc (2006) 1.19
XMVB: a program for ab initio nonorthogonal valence bond computations. J Comput Chem (2005) 1.18
Strain and reactivity: electrophilic addition of bromine and tribromide salts to cyclic allenes. Chemistry (2002) 1.15
The inherent competition between addition and substitution reactions of Br2 with benzene and arenes. Angew Chem Int Ed Engl (2011) 1.13
The origin of the halogen effect on reactivity and reversibility of Diels-Alder cycloadditions involving furan. Angew Chem Int Ed Engl (2006) 1.13
To what extent can aromaticity be defined uniquely? J Org Chem (2002) 1.11
Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. J Chem Theory Comput (2009) 1.09
Substituent effects, reactant preorganization, and ligand exchange control the reactivity in Rh(I)-catalyzed (5+2) cycloadditions between vinylcyclopropanes and alkynes. Angew Chem Int Ed Engl (2008) 1.06
Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesis. Nature (2012) 1.04
A stable, neutral diborene containing a B=B double bond. J Am Chem Soc (2007) 1.02
Metal-free oxidation of aromatic carbon-hydrogen bonds through a reverse-rebound mechanism. Nature (2013) 1.01
Engineering synthetic recursive pathways to generate non-natural small molecules. Nat Chem Biol (2012) 1.00
Mechanistic investigations of the acid-catalyzed cyclization of a vinyl ortho-quinone methide. Chemistry (2008) 0.95
The chemistry and biology of nitroxyl (HNO): a chemically unique species with novel and important biological activity. Chembiochem (2005) 0.93
Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: insight from QM and QM/MM calculations. Angew Chem Int Ed Engl (2007) 0.92
Cycloaddition reactions of butadiene and 1,3-dipoles to curved arenes, fullerenes, and nanotubes: theoretical evaluation of the role of distortion energies on activation barriers. Chemistry (2009) 0.92
Steric strain versus hyperconjugative stabilization in ethane congeners. J Phys Chem A (2005) 0.92
Brønsted acid catalyzed asymmetric propargylation of aldehydes. Angew Chem Int Ed Engl (2011) 0.91
Mechanism and origins of regio- and enantioselectivities in RhI-catalyzed hydrogenative couplings of 1,3-diynes and activated carbonyl partners: intervention of a cumulene intermediate. Chemistry (2011) 0.91
Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies. J Phys Chem A (2006) 0.90
A carbon-free sandwich complex [(P5)2Ti]2-. Science (2002) 0.89
Dynamics, transition states, and timing of bond formation in Diels-Alder reactions. Proc Natl Acad Sci U S A (2012) 0.89
Improving physical properties via C-H oxidation: chemical and enzymatic approaches. Angew Chem Int Ed Engl (2014) 0.89
Theoretical reduction potentials for nitrogen oxides from CBS-QB3 energetics and (C)PCM solvation calculations. Inorg Chem (2005) 0.89
How resonance assists hydrogen bonding interactions: an energy decomposition analysis. J Comput Chem (2007) 0.89
Origins of stereoselectivity in strain-release allylations. Angew Chem Int Ed Engl (2005) 0.88
To achieve stable spherical clusters: general principles and experimental confirmations. J Am Chem Soc (2006) 0.88
B4CO2: a new, observable sigma-pi diradical. J Am Chem Soc (2002) 0.88
Is cyclopropane really the sigma-aromatic paradigm? Chemistry (2009) 0.88
A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. J Chem Theory Comput (2010) 0.87
Homoconjugation/homoaromaticity in main group inorganic molecules. J Am Chem Soc (2009) 0.87
On the mechanism of nitrosoarene-alkyne cycloaddition. J Am Chem Soc (2009) 0.86
Computer-aided drug design: lead discovery and optimization. Comb Chem High Throughput Screen (2012) 0.86
Interplay of pi-electron delocalization and strain in [n](2,7)pyrenophanes. J Org Chem (2008) 0.86
Double aromaticity in monocyclic carbon, boron, and borocarbon rings based on magnetic criteria. Chemistry (2007) 0.85
Design, synthesis, and photophysical studies of a porphyrin-fullerene dyad with parachute topology; charge recombination in the marcus inverted region. J Am Chem Soc (2004) 0.85
Why are some (CH)4X6 and (CH2)6X4 polyheteroadamantanes so stable? Org Lett (2010) 0.85
The peculiar trend of cyclic perfluoroalkane electron affinities with increasing ring size. J Am Chem Soc (2005) 0.85
Evaluation of synthetic linear motor-molecule actuation energetics. Proc Natl Acad Sci U S A (2006) 0.84
Axial preferences in allylations via the Zimmerman-Traxler transition state. Chemistry (2011) 0.84
Is cyclobutadiene really highly destabilized by antiaromaticity? Chem Commun (Camb) (2012) 0.83
Scalable and selective dispersion of semiconducting arc-discharged carbon nanotubes by dithiafulvalene/thiophene copolymers for thin film transistors. ACS Nano (2013) 0.83
Creating favorable geometries for directing organic photoreactions in alkanethiolate monolayers. Science (2011) 0.83
An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. J Chem Theory Comput (2009) 0.83
Properties of fullerene[50] and D5h decachlorofullerene[50]: a computational study. J Am Chem Soc (2004) 0.83
Direct assessment of electron delocalization using NMR chemical shifts. Angew Chem Int Ed Engl (2009) 0.82
The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. J Chem Phys (2005) 0.82
Planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals. Inorg Chem (2006) 0.82
How do electron localization functions describe π-electron delocalization? Phys Chem Chem Phys (2011) 0.82
The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings. J Phys Chem A (2009) 0.82
On the stability of large [4n]annulenes. Org Lett (2003) 0.82
Hollow cages versus space-filling structures for medium-sized gold clusters: the spherical aromaticity of the Au50 cage. J Phys Chem A (2005) 0.82
4n pi electrons but stable: N,N-dihydrodiazapentacenes. J Org Chem (2009) 0.82
Octahedral and tetrahedral coinage metal clusters: is three-dimensional d-orbital aromaticity viable? Inorg Chem (2006) 0.81
Hybrid carbon nanotube networks as efficient hole extraction layers for organic photovoltaics. ACS Nano (2012) 0.81
Functional role of Asp160 and the deprotonation mechanism of ammonium in the Escherichia coli ammonia channel protein AmtB. J Phys Chem B (2009) 0.81
Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics. J Org Chem (2005) 0.81
Fluorine-directed diastereoselective iodocyclizations. Angew Chem Int Ed Engl (2008) 0.81
Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria. Chemistry (2007) 0.81
Comparative study of hydrogen adsorption on carbon and BN nanotubes. J Phys Chem B (2006) 0.80
Sigma-aromaticity and sigma-antiaromaticity in saturated inorganic rings. J Phys Chem A (2005) 0.80
Enantioselective homocrotylboration of aliphatic aldehydes. J Am Chem Soc (2012) 0.80
Sigma-antiaromaticity in cyclobutane, cubane, and other molecules with saturated four-membered rings. Org Lett (2003) 0.80
The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures. J Am Chem Soc (2002) 0.79
Rotational dynamics in a crystalline molecular gyroscope by variable-temperature 13C NMR, 2H NMR, X-ray diffraction, and force field calculations. J Am Chem Soc (2007) 0.79
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. J Comput Chem (2009) 0.79
Synthesis of Volatile Cyclic Silylamines and the Molecular Structures of Two 1-Aza-2,5-disilacyclopentane Derivatives. Inorg Chem (1997) 0.79
Synthesis and photophysics of a linear non-covalently linked porphyrin-fullerene dyad. Chem Commun (Camb) (2003) 0.79
An iterative, bimodular nonribosomal peptide synthetase that converts anthranilate and tryptophan into tetracyclic asperlicins. Chem Biol (2013) 0.79
Peralkynylated buta-1,2,3-trienes: exceptionally low rotational barriers of cumulenic C=C bonds in the range of those of peptide C--N bonds. Chemistry (2004) 0.79
Substituent effects on "hyperconjugative" aromaticity and antiaromaticity in planar cyclopolyenes. Org Lett (2013) 0.79
Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes. J Phys Chem A (2008) 0.79
Why are perfluorocyclobutadiene and some other (CF)(n)(q) rings non-planar? Org Lett (2010) 0.79
Reversible photochemically gated transformation of a hemicarcerand to a carcerand. Angew Chem Int Ed Engl (2012) 0.79
In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features. Drug Des Devel Ther (2013) 0.79