Published in J Mol Model on August 01, 2015
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B Condens Matter (1988) 93.32
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Phys Chem Chem Phys (2005) 7.19
Advances in methods and algorithms in a modern quantum chemistry program package. Phys Chem Chem Phys (2006) 6.51
Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe. J Am Chem Soc (1996) 4.15
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chem Rev (2005) 2.87
Which NICS aromaticity index for planar pi rings is best? Org Lett (2006) 1.45
Cyclopropenylidenes: from interstellar space to an isolated derivative in the laboratory. Science (2006) 1.43
Aromaticity of group 14 organometallics: experimental aspects. Angew Chem Int Ed Engl (2007) 0.83
Pentaatomic Tetracoordinate Planar Carbon, Angew Chem Int Ed Engl (2000) 0.82
Recent advances in planar tetracoordinate carbon chemistry. J Comput Chem (2007) 0.81
Boron rings enclosing planar hypercoordinate group 14 elements. J Am Chem Soc (2007) 0.81
A theoretical prediction of potentially observable lithium compounds with planar tetracoordinate carbons. Org Lett (2001) 0.81
A new strategy to achieve perfectly planar carbon tetracoordination. J Am Chem Soc (2001) 0.81
Planar tetracoordinate carbon in extended systems. J Am Chem Soc (2004) 0.80
Theoretical analysis of the smallest carbon cluster containing a planar tetracoordinate carbon. J Am Chem Soc (2004) 0.80
(C5M2-n)(n-) (M = Li, Na, K, and n = 0, 1, 2). A new family of molecules containing planar tetracoordinate carbons. J Am Chem Soc (2003) 0.79
Towards design of the smallest planar tetracoordinate carbon and boron systems. J Comput Chem (2007) 0.79
M4H4X: hydrometals (M=Cu, Ni) containing tetracoordinate planar nonmetals (X=B, C, N, O). Angew Chem Int Ed Engl (2004) 0.78
Neutral structures with a planar tetracoordinated carbon based on spiropentadiene analogues. J Am Chem Soc (2005) 0.78
Planar and pyramidal tetracoordinate carbon in organoboron compounds. J Org Chem (2005) 0.78
Triplet states of cyclopropenylidene and its isomers. J Chem Phys (2010) 0.78
CSi2Ga2: a neutral planar tetracoordinate carbon (ptC) building block. J Mol Model (2008) 0.78
Perfect planar tetracoordinate carbon in neutral unsaturated hydrocarbon cages: a new strategy utilizing three-dimensional electron delocalization. J Comput Chem (2009) 0.78
From acetylene complexes to vinylidene structures: The GeC(2) H(2) system. J Comput Chem (2011) 0.78
Plane and simple: planar tetracoordinate carbon centers in small molecules. Phys Chem Chem Phys (2012) 0.77
Theoretical study on isomeric stabilities of C2H2Si and its ionization potentials and electron affinities. J Chem Phys (2004) 0.77
Theoretical designs for planar tetracoordinated carbon in Cu, Ag, and Au organometallic chemistry: a new target for synthesis. Inorg Chem (2005) 0.77
A diboracyclopropane with a planar-tetracoordinate carbon atom and a triborabicyclobutane. Angew Chem Int Ed Engl (2003) 0.77
Structures and transition states of Ge2CH2. J Phys Chem A (2013) 0.77
Unusual isomers of disilacyclopropenylidene (Si2CH2). J Phys Chem A (2010) 0.77
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
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
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
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
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
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
Successful computational modeling of isobornyl chloride ion-pair mechanisms. J Org Chem (2010) 0.86
Why are some (CH)4X6 and (CH2)6X4 polyheteroadamantanes so stable? Org Lett (2010) 0.85
A viable anionic N-heterocyclic dicarbene. J Am Chem Soc (2010) 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 radical anions and the electron affinities of perfluorinated benzene, naphthalene and anthracene. Chem Commun (Camb) (2003) 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
Neutral bishomoaromatic semibullvalenes. J Am Chem Soc (2003) 0.83
Perfluoroadamantane and its negative ion. J Phys Chem A (2005) 0.83
The protonated guanine-cytosine base pair. Chemphyschem (2010) 0.83
2-Pyridinethiol/2-pyridinethione tautomeric equilibrium. A comparative experimental and computational study. J Org Chem (2002) 0.83
Origin of the SN2 benzylic effect. J Am Chem Soc (2008) 0.83
Hydrogen-atom abstraction from the adenine-uracil base pair. J Phys Chem A (2007) 0.83
Towards graphite: magnetic properties of large polybenzenoid hydrocarbons. 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
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
Carbene stabilization of diarsenic: from hypervalency to allotropy. Chemistry (2010) 0.82
Infrared spectroscopy of the tert-butyl cation in the gas phase. J Am Chem Soc (2007) 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
Do π-conjugative effects facilitate SN2 reactions? J Am Chem Soc (2014) 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
Hydroxyl radical reactions with adenine: reactant complexes, transition states, and product complexes. Chemistry (2010) 0.80
NHC-containing manganese(I) electrocatalysts for the two-electron reduction of CO2. Angew Chem Int Ed Engl (2014) 0.80
Electron affinities of the radicals derived from cytosine. Phys Chem Chem Phys (2005) 0.80
Non-innocent additives in a palladium(II)-catalyzed C-H bond activation reaction: insights into multimetallic active catalysts. J Am Chem Soc (2014) 0.80
Chromium carbonyl nitrosyls: comparison with isoelectronic manganese carbonyl derivatives. Inorg Chem (2007) 0.80
Homonuclear transition-metal trimers. J Chem Phys (2005) 0.79
Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. J Chem Phys (2011) 0.79
Antiaromaticity in bare deltahedral silicon clusters satisfying Wade's and Hirsch's rules: an apparent correlation of antiaromaticity with high symmetry. J Am Chem Soc (2004) 0.79
The 4,5,6-triphospha[3]radialene dianion: a phosphorus analogue of the deltate dianion. A NICS(0)(πzz) examination of their aromaticity. Chem Commun (Camb) (2012) 0.79
Electrophile affinity: quantifying reactivity for the bromination of arenes. J Org Chem (2010) 0.79
Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): conventional and proton-transferred structures. J Phys Chem A (2008) 0.79
Structural and energetic characterization of a DNA nucleoside pair and its anion: deoxyriboadenosine (dA)-deoxyribothymidine (dT). J Phys Chem B (2005) 0.79
Toward functional Ni-SOD biomimetics: achieving a structural/electronic correlation with redox dynamics. Inorg Chem (2011) 0.79
The geometry and electronic topology of higher-order charged Möbius annulenes. J Phys Chem A (2009) 0.79
The cyanate and 2-phosphaethynolate anion congeners ECO- (E = N, P, As, Sb, Bi): prelude to experimental characterization. Inorg Chem (2014) 0.79
Possibilities for titanium-titanium multiple bonding in binuclear cyclopentadienyltitanium carbonyls: 16-electron metal configurations and four-electron donor bridging carbonyl groups as alternatives. Inorg Chem (2010) 0.79
Microsolvation effects on the electron capturing ability of thymine: thymine-water clusters. J Chem Phys (2006) 0.79
The benzene+OH potential energy surface: intermediates and transition states. Phys Chem Chem Phys (2010) 0.79
Binuclear iron carbonyl nitrosyls: bridging nitrosyls versus bridging carbonyls. Inorg Chem (2008) 0.79
Binding energies of small lithium clusters (Li(n)) and hydrogenated lithium clusters (Li(n)H). J Chem Phys (2004) 0.78
Trinuclear iron carbonyl thiocarbonyls: the preference for four- and six-electron donor bridging thiocarbonyl groups over metal-metal multiple bonding, while satisfying the 18-electron rule. Inorg Chem (2009) 0.78
Starlike aluminum-carbon aromatic species. Chemistry (2010) 0.78
Mononuclear and binuclear rhenium carbonyl nitrosyls: comparison with their manganese analogues. Inorg Chem (2008) 0.78
Binuclear cobalt thiocarbonyl carbonyl derivatives: comparison with homoleptic binuclear cobalt carbonyls. Inorg Chem (2009) 0.78
On the chemistry of Zn-Zn bonds, RZn-ZnR (R = [{(2,6-Pri2C6H3)N(Me)C}2CH]): synthesis, structure, and computations. J Am Chem Soc (2005) 0.78
Reaction of phenyl radicals with propyne. J Am Chem Soc (2002) 0.78
Aromaticity: the alternating C--C bond length structures of [14]-, [18]-, and [22]annulene. Angew Chem Int Ed Engl (2004) 0.78
Oxidation of carbene-stabilized diarsenic: diarsene dications and diarsenic radical cations. J Am Chem Soc (2013) 0.78