Published in Chem Commun (Camb) on July 15, 2011
Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys (2006) 6.51
Predicting molecules--more realism, please! Angew Chem Int Ed Engl (2008) 3.44
Atomic and molecular electron affinities: photoelectron experiments and theoretical computations. Chem Rev (2002) 2.27
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations. J Comput Chem (2007) 1.86
A hierarchy of homodesmotic reactions for thermochemistry. J Am Chem Soc (2009) 1.77
Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers. J Chem Phys (2004) 1.51
Which NICS aromaticity index for planar pi rings is best? Org Lett (2006) 1.45
A stable silicon(0) compound with a Si=Si double bond. Science (2008) 1.39
(G-H)*-C and G-(C-H)* radicals derived from the guanine.cytosine base pair cause DNA subunit lesions. Proc Natl Acad Sci U S A (2005) 1.21
Tuning Lewis acidity using the reactivity of "frustrated Lewis pairs": facile formation of phosphine-boranes and cationic phosphonium-boranes. Dalton Trans (2007) 1.17
Popular theoretical methods predict benzene and arenes to be nonplanar. J Am Chem Soc (2006) 1.16
The inherent competition between addition and substitution reactions of Br2 with benzene and arenes. Angew Chem Int Ed Engl (2011) 1.13
A stable, neutral diborene containing a B=B double bond. J Am Chem Soc (2007) 1.02
DNA nucleosides and their radical anions: molecular structures and electron affinities. J Am Chem Soc (2004) 1.00
Monocyclic boron carbonyls: novel aromatic compounds. J Am Chem Soc (2003) 0.99
Carbene-stabilized diphosphorus. J Am Chem Soc (2008) 0.98
Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag(n) (n < or = 4). J Chem Phys (2006) 0.97
Carbene stabilization of highly reactive main-group molecules. Inorg Chem (2011) 0.96
Mindless chemistry. J Phys Chem A (2006) 0.95
Structure of the boronic acid dimer and the relative stabilities of its conformers. J Phys Chem A (2006) 0.95
Establishment of the C(2)H(5)+O(2) reaction mechanism: a combustion archetype. J Chem Phys (2008) 0.95
Near 0 eV electrons attach to nucleotides. J Am Chem Soc (2006) 0.94
Electrophile affinity: a reactivity measure for aromatic substitution. J Am Chem Soc (2009) 0.94
Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: a theoretical rationale. J Am Chem Soc (2005) 0.92
Remarkable aspects of unsaturation in trinuclear metal carbonyl clusters: the triiron species Fe3(CO)n (n = 12, 11, 10, 9). J Am Chem Soc (2006) 0.91
Conical intersections and low-lying electronic states of tetrafluoroethylene. Chemphyschem (2014) 0.91
Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments. Chem Rev (2012) 0.90
Unique homonuclear multiple bonding in main group compounds. Chem Commun (Camb) (2009) 0.89
Electron attachment to nucleotides in aqueous solution. Chemphyschem (2006) 0.88
Cyclic perfluorocarbon radicals and anions having high global warming potentials (GWPs): structures, electron affinities, and vibrational frequencies. J Am Chem Soc (2004) 0.88
Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts. J Am Chem Soc (2012) 0.88
Electron affinity of the guanine-cytosine base pair and structural perturbations upon anion formation. J Am Chem Soc (2002) 0.88
Crocker, not Armit and Robinson, begat the six aromatic electrons. Chem Rev (2005) 0.87
An efficient computational approach for the evaluation of substituent constants. J Org Chem (2006) 0.87
The ab initio limit quartic force field of BH3. J Comput Chem (2005) 0.86
Elementary lesions in DNA subunits: electron, hydrogen atom, proton, and hydride transfers. Acc Chem Res (2009) 0.86
Successful computational modeling of isobornyl chloride ion-pair mechanisms. J Org Chem (2010) 0.86
Exploring the effects of H-bonding in synthetic analogues of nickel superoxide dismutase (Ni-SOD): experimental and theoretical implications for protection of the Ni-SCys bond. Inorg Chem (2010) 0.86
Pseudotetrahedral polyhaloadamantanes as chirality probes: synthesis, separation, and absolute configuration. J Am Chem Soc (2002) 0.86
A viable anionic N-heterocyclic dicarbene. J Am Chem Soc (2010) 0.85
The radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene. Chem Commun (Camb) (2003) 0.85
The peculiar trend of cyclic perfluoroalkane electron affinities with increasing ring size. J Am Chem Soc (2005) 0.85
Electron attachment to DNA single strands: gas phase and aqueous solution. Nucleic Acids Res (2007) 0.85
The existence of secondary orbital interactions. J Comput Chem (2007) 0.84
On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16. J Am Chem Soc (2003) 0.84
Carbene-stabilized main group diatomic allotropes. Dalton Trans (2011) 0.84
Perfluoroadamantane and its negative ion. J Phys Chem A (2005) 0.83
Neutral bishomoaromatic semibullvalenes. J Am Chem Soc (2003) 0.83
Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2. Chem Commun (Camb) (2012) 0.83
The protonated guanine-cytosine base pair. Chemphyschem (2010) 0.83
Origin of the SN2 benzylic effect. J Am Chem Soc (2008) 0.83
Towards graphite: magnetic properties of large polybenzenoid hydrocarbons. J Am Chem Soc (2003) 0.83
Hydrogen-atom abstraction from the adenine-uracil base pair. J Phys Chem A (2007) 0.83
2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study. J Org Chem (2002) 0.83
Are formal oxidation states above one viable in cyclopentadienylcopper cyanides? J Mol Model (2011) 0.82
The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. J Chem Phys (2005) 0.82
A synthesis of (+)-salvadione-A. Org Lett (2003) 0.82
Infrared spectroscopy of the tert-butyl cation in the gas phase. J Am Chem Soc (2007) 0.82
Carbene stabilization of diarsenic: from hypervalency to allotropy. Chemistry (2010) 0.82
Ionization thresholds of small carbon clusters: tunable VUV experiments and theory. J Am Chem Soc (2007) 0.82
Boron rings enclosing planar hypercoordinate group 14 elements. J Am Chem Soc (2007) 0.81
Are stone-wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes? J Am Chem Soc (2005) 0.81
Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. J Phys Chem A (2007) 0.81
The small planarization barriers for the amino group in the nucleic acid bases. J Chem Phys (2006) 0.81
Electrophilic aromatic sulfonation with SO3: concerted or classic S(E)Ar mechanism? J Am Chem Soc (2011) 0.81
Effects of microsolvation on uracil and its radical anion: uracil(H2O)n (n = 1-5). J Chem Phys (2006) 0.81
The microwave and infrared spectroscopy of benzaldehyde: conflict between theory and experimental deductions. J Chem Phys (2004) 0.81
Computational study of the aminolysis of esters. The reaction of methylformate with ammonia. J Org Chem (2003) 0.81
The arsenic clusters Asn (n = 1-5) and their anions: structures, thermochemistry, and electron affinities. J Comput Chem (2004) 0.80
Structures and energetics of the tert-butyl cation: the final answer or a never-ending story? Chemistry (2011) 0.80
Electron affinities of the radicals derived from cytosine. Phys Chem Chem Phys (2005) 0.80