Published in Chemistry on September 28, 2009
Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap. J Chem Theory Comput (2014) 0.79
The Cleavage of a C-C Bond in Cyclobutylanilines by Visible-Light Photoredox Catalysis: Development of a [4+2] Annulation Method. Angew Chem Int Ed Engl (2015) 0.76
On the large σ-hyperconjugation in alkanes and alkenes. J Mol Model (2014) 0.75
Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al₂F₆, Al₂Cl₆, Al₂Br₆ and Al₂I₆. J Mol Model (2013) 0.75
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
The concept of protobranching and its many paradigm shifting implications for energy evaluations. Chemistry (2007) 1.60
An efficient algorithm for energy gradients and orbital optimization in valence bond theory. J Comput Chem (2009) 1.52
Besides N(2), What Is the Most Stable Molecule Composed Only of Nitrogen Atoms? Inorg Chem (1996) 1.38
Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. J Phys Chem B (2006) 1.34
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
Isotropic 3D fast spin-echo imaging versus standard 2D imaging at 3.0 T of the knee--image quality and diagnostic performance. Eur Radiol (2009) 1.15
The inherent competition between addition and substitution reactions of Br2 with benzene and arenes. Angew Chem Int Ed Engl (2011) 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
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
Steric strain versus hyperconjugative stabilization in ethane congeners. J Phys Chem A (2005) 0.92
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
How resonance assists hydrogen bonding interactions: an energy decomposition analysis. J Comput Chem (2007) 0.89
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
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
Gene delivery of cytochrome p450 epoxygenase ameliorates monocrotaline-induced pulmonary artery hypertension in rats. Am J Respir Cell Mol Biol (2010) 0.87
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
Why are some (CH)4X6 and (CH2)6X4 polyheteroadamantanes so stable? Org Lett (2010) 0.85
CYP2J3 gene delivery up-regulated adiponectin expression via reduced endoplasmic reticulum stress in adipocytes. Endocrinology (2013) 0.84
Is cyclobutadiene really highly destabilized by antiaromaticity? Chem Commun (Camb) (2012) 0.83
CYP2J2 overexpression increases EETs and protects against angiotensin II-induced abdominal aortic aneurysm in mice. J Lipid Res (2013) 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
Histone H2A ubiquitination inhibits the enzymatic activity of H3 lysine 36 methyltransferases. J Biol Chem (2013) 0.83
Highly site-selective direct C-H bond functionalization of phenols with α-aryl-α-diazoacetates and diazooxindoles via gold catalysis. J Am Chem Soc (2014) 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
How do electron localization functions describe π-electron delocalization? Phys Chem Chem Phys (2011) 0.82
The highly anharmonic BH5 potential energy surface characterized in the ab initio limit. J Chem Phys (2005) 0.82
The effect of perfluorination on the aromaticity of benzene and heterocyclic six-membered rings. J Phys Chem A (2009) 0.82
Superthin Abdominal Wall Glove-Like Flap Combined With Vacuum-Assisted Closure Therapy for Soft Tissue Reconstruction in Severely Burned Hands or With Infection. Ann Plast Surg (2015) 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
On the stability of large [4n]annulenes. Org Lett (2003) 0.82
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
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
Sigma-antiaromaticity in cyclobutane, cubane, and other molecules with saturated four-membered rings. Org Lett (2003) 0.80
High expression of the autophagy gene Beclin-1 is associated with favorable prognosis for salivary gland adenoid cystic carcinoma. J Oral Pathol Med (2012) 0.80
Cylindrical optimized nonmagnetic concentrator with minimized scattering. Opt Express (2013) 0.80
Characteristics of vascular supply to uterine leiomyoma: an analysis of digital subtraction angiography imaging in 518 cases. Eur Radiol (2012) 0.80
The theoretical design of neutral planar tetracoordinate carbon molecules with C(C)(4) substructures. J Am Chem Soc (2002) 0.79
Synthesis of Volatile Cyclic Silylamines and the Molecular Structures of Two 1-Aza-2,5-disilacyclopentane Derivatives. Inorg Chem (1997) 0.79
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. J Comput Chem (2009) 0.79
Why are perfluorocyclobutadiene and some other (CF)(n)(q) rings non-planar? Org Lett (2010) 0.79
Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes. J Phys Chem A (2008) 0.79
Substituent effects on "hyperconjugative" aromaticity and antiaromaticity in planar cyclopolyenes. Org Lett (2013) 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
Planar hypercoordinate carbons joined: wheel-shaped molecules with C-C axles. Angew Chem Int Ed Engl (2002) 0.79
Do all-metal antiaromatic clusters exist? J Am Chem Soc (2003) 0.79
Starlike aluminum-carbon aromatic species. Chemistry (2010) 0.78
The B-H...H-P dihydrogen bonding in ion pair complexes [(CF(3))(3)BH(-)][HPH(3-n)(Me)(n)(+)] (n = 0-3) and its implication in H(2) elimination and activation reactions. J Phys Chem A (2009) 0.78
Sensing or no sensing: can the anomeric effect be probed by a sensing molecule? J Am Chem Soc (2011) 0.78
Aromaticity: the alternating C--C bond length structures of [14]-, [18]-, and [22]annulene. Angew Chem Int Ed Engl (2004) 0.78
Enzymatic mechanism of Fe-only hydrogenase: density functional study on H-H making/breaking at the diiron cluster with concerted proton and electron transfers. Inorg Chem (2004) 0.78
Are antiaromatic rings stacked face-to-face aromatic? Org Lett (2007) 0.78
Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase. J Am Chem Soc (2008) 0.78
Correlation effects on the relative stabilities of alkanes. J Am Chem Soc (2013) 0.78
The Aromaticity of Polyphosphaphospholes Decreases with the Pyramidality of the Tricoordinate Phosphorus. Inorg Chem (1998) 0.78
Enhancement of validamycin A production by addition of ethanol in fermentation of Streptomyces hygroscopicus 5008. Bioresour Technol (2012) 0.77
The generalized block-localized wavefunction method: a case study on the conformational preference and C-O rotational barrier of formic acid. J Chem Phys (2012) 0.77
Why the mechanisms of digermyne and distannyne reactions with H2 differ so greatly. J Am Chem Soc (2012) 0.77
[5]Pericyclynes Are Not Homoaromatic. J Org Chem (1996) 0.77
Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study. J Mol Model (2012) 0.77
Density functional study on dihydrogen activation at the H cluster in Fe-only hydrogenases. Inorg Chem (2005) 0.77
Investigation of a putative mobius aromatic hydrocarbon. The effect of benzannelation on mobius [4n]annulene aromaticity. J Am Chem Soc (2005) 0.77
On the electronic structure and stability of icosahedral r-X2Z10H12 and Z12H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}. Phys Chem Chem Phys (2010) 0.77
Verification of stereospecific dyotropic racemisation of enantiopure D and L-1,2-dibromo-1,2-diphenylethane in non-polar media. Chem Commun (Camb) (2012) 0.77
A hybrid platinum drug dichloroacetate-platinum(II) overcomes cisplatin drug resistance through dual organelle targeting. Anticancer Drugs (2015) 0.77
Open-shell singlet character of cyclacenes and short zigzag nanotubes. Org Lett (2007) 0.77
Evaluation of triplet aromaticity by the isomerization stabilization energy. Org Lett (2013) 0.77
Cyclic boron clusters enclosing planar hypercoordinate cobalt, iron, and nickel. Inorg Chem (2008) 0.77
Planar pentacoordinate carbon in CAl5(+): a global minimum. J Am Chem Soc (2008) 0.77
Empirical corrections to density functional theory highlight the importance of nonbonded intramolecular interactions in alkanes. J Phys Chem A (2008) 0.77
Insight into the relative reactivity of "frustrated Lewis pairs" and stable carbenes in activating H2 and CH4: a comparative computational study. Phys Chem Chem Phys (2010) 0.77
MicroRNA-200a Suppresses Cell Invasion and Migration by Directly Targeting GAB1 in Hepatocellular Carcinoma. Oncol Res (2017) 0.76
Many M©B(n) boron wheels are local, but not global minima. Phys Chem Chem Phys (2012) 0.76
A "sea urchin" family of boranes and carboranes: the 6m + 2n electron rule. J Am Chem Soc (2003) 0.76
Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods. J Phys Chem A (2011) 0.76
Broad substrate specificity and catalytic mechanism of Pseudomonas stutzeri L-rhamnose isomerase: insights from QM/MM molecular dynamics simulations. J Phys Chem A (2009) 0.76
[Uterine arterial embolization in the treatment of adenomyosis]. Zhonghua Fu Chan Ke Za Zhi (2002) 0.76
Designing metal-free catalysts by mimicking transition-metal pincer templates. Chemistry (2011) 0.76
Pig BMSCs Transfected with Human TFPI Combat Species Incompatibility and Regulate the Human TF Pathway in Vitro and in a Rodent Model. Cell Physiol Biochem (2015) 0.76
The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene. J Phys Chem A (2009) 0.76
Al₂C monolayer: the planar tetracoordinate carbon global minimum. Nanoscale (2014) 0.76
Is C60 buckminsterfullerene aromatic? Phys Chem Chem Phys (2012) 0.76
Planar tetracoordinate carbon species involving beryllium substituents. Inorg Chem (2008) 0.76
Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States. Chemistry (2004) 0.76
On the large σ-hyperconjugation in alkanes and alkenes. J Mol Model (2014) 0.75