Published in J Chem Inf Model on October 26, 2007
The importance of discerning shape in molecular pharmacology. Trends Pharmacol Sci (2009) 1.17
A systematic investigation of quaternary ammonium ions as asymmetric phase-transfer catalysts. Application of quantitative structure activity/selectivity relationships. J Org Chem (2011) 1.03
Predicting and optimizing asymmetric catalyst performance using the principles of experimental design and steric parameters. Proc Natl Acad Sci U S A (2011) 1.02
A systematic investigation of quaternary ammonium ions as asymmetric phase-transfer catalysts. Synthesis of catalyst libraries and evaluation of catalyst activity. J Org Chem (2011) 0.97
Quantum Molecular Interaction Field Models of Substrate Enantioselection in Asymmetric Processes. J Mol Catal A Chem (2010) 0.79
Transition-metal-free diboration reaction by activation of diboron compounds with simple Lewis bases. Angew Chem Int Ed Engl (2011) 1.03
Palladium-NHC complexes do catalyse the diboration of alkenes: mechanistic insights. Chem Commun (Camb) (2007) 1.03
Water oxidation at a tetraruthenate core stabilized by polyoxometalate ligands: experimental and computational evidence to trace the competent intermediates. J Am Chem Soc (2009) 0.94
Selective binding and easy separation of C70 by nanoscale self-assembled capsules. Angew Chem Int Ed Engl (2007) 0.93
Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes. J Org Chem (2006) 0.90
Trivalent boron nucleophile as a new tool in organic synthesis: reactivity and asymmetric induction. Chem Soc Rev (2012) 0.89
Stability and structural recovery of the tetramerization domain of p53-R337H mutant induced by a designed templating ligand. Proc Natl Acad Sci U S A (2008) 0.89
General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates. Angew Chem Int Ed Engl (2005) 0.88
Al(III) -catalysed formation of poly(limonene)carbonate: DFT analysis of the origin of stereoregularity. Chemistry (2015) 0.86
Activation of diboron reagents with Brønsted bases and alcohols: an experimental and theoretical perspective of the organocatalytic boron conjugate addition reaction. Chemistry (2011) 0.86
Structure, properties and reactivity of polyoxometalates: a theoretical perspective. Chem Soc Rev (2012) 0.85
Flexible pores of a metal oxide-based capsule permit entry of comparatively larger organic guests. J Am Chem Soc (2009) 0.84
Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates. Chem Soc Rev (2003) 0.83
DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution. Inorg Chem (2003) 0.83
On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters. J Am Chem Soc (2010) 0.83
Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions. J Am Chem Soc (2002) 0.82
Catalysis in a porous molecular capsule: activation by regulated access to sixty metal centers spanning a truncated icosahedron. J Am Chem Soc (2012) 0.82
Alkaline earth guests in polyoxopalladate chemistry: from nanocube to nanostar via an open-shell structure. Angew Chem Int Ed Engl (2014) 0.81
Polyoxopalladates encapsulating 8-coordinated metal ions, [MO8Pd(II)12L8]n- (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO3(2-), PhPO3(2-), SeO3(2-)). Inorg Chem (2012) 0.81
Essential role of phosphines in organocatalytic β-boration reaction. Org Biomol Chem (2012) 0.81
A mechanistic rationale for the 9-amino(9-deoxy)epi cinchona alkaloids catalyzed asymmetric reactions via iminium ion activation of enones. J Am Chem Soc (2013) 0.81
A DFT study on the mechanism of the cycloaddition reaction of CO2 to epoxides catalyzed by Zn(salphen) complexes. Chemistry (2013) 0.80
In quest of factors that control the enantioselective catalytic Markovnikov hydroboration/oxidation of vinylarenes. Chemistry (2004) 0.80
Catalytic hydrogenation of norbornadiene by a rhodium complex in a self-folding cavitand. Angew Chem Int Ed Engl (2010) 0.80
Polyoxopalladates encapsulating yttrium and lanthanide ions, [X(III)Pd(II)12(AsPh)8O32]5- (X=Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu). Chemistry (2010) 0.79
Keggin polyoxoanions in aqueous solution: ion pairing and its effect on dynamic properties by molecular dynamics simulations. J Phys Chem B (2008) 0.79
Highly Efficient Chirality Transfer from Diamines Encapsulated within a Self-Assembled Calixarene-Salen Host. Chemistry (2015) 0.79
Synthetic and DFT studies towards a unified approach to phlegmarine alkaloids: aza-Michael intramolecular processes leading to 5-oxodecahydroquinolines. Chemistry (2013) 0.78
A clear-cut example of selective Bpin-Bdan activation and precise Bdan transfer on boron conjugate addition. Chemistry (2014) 0.78
Ester versus polyketone formation in the palladium-diphosphine catalyzed carbonylation of ethene. J Am Chem Soc (2007) 0.78
Mechanistic insights into alkene epoxidation with H2O2 by Ti- and other TM-containing polyoxometalates: role of the metal nature and coordination environment. J Am Chem Soc (2010) 0.78
A combined experimental and theoretical study of the molecular inclusion of organometallic sandwich complexes in a cavitand receptor. Chemistry (2008) 0.78
Metal-free borylative ring-opening of vinyl epoxides and aziridines. Org Biomol Chem (2013) 0.78
Thioboration of α,β-unsaturated ketones and aldehydes toward the synthesis of β-sulfido carbonyl compounds. J Org Chem (2015) 0.78
Polyoxometalates in solution: Molecular dynamics simulations on the alpha-PW12O40(3-) Keggin anion in aqueous media. J Phys Chem A (2005) 0.78
Rhodium-NHC complexes mediate diboration versus dehydrogenative borylation of cyclic olefins: a theoretical explanation. Dalton Trans (2013) 0.77
Tripodal exTTF-CTV hosts for fullerenes. J Am Chem Soc (2010) 0.77
Disclosing the structure/activity correlation in trivalent boron-containing compounds: a tendency map. Chemistry (2012) 0.77
A new context for palladium mediated B-addition reaction: an open door to consecutive functionalization. Org Biomol Chem (2010) 0.77
On the origin of regio- and stereoselectivity in the rhodium-catalyzed vinylarenes hydroboration reaction. J Org Chem (2004) 0.77
Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism. Org Biomol Chem (2015) 0.77
Highly active aluminium catalysts for the formation of organic carbonates from CO2 and oxiranes. Chemistry (2014) 0.77
Alkene oxidation by Ti-containing polyoxometalates. Unambiguous characterization of the role of the protonation state. Chem Commun (Camb) (2012) 0.77
Understanding α,β-unsaturated imine formation from amine additions to α,β-unsaturated aldehydes and ketones: an analytical and theoretical investigation. J Org Chem (2014) 0.77
Zr(IV)-monosubstituted Keggin-type dimeric polyoxometalates: synthesis, characterization, catalysis of H2O2-based oxidations, and theoretical study. Inorg Chem (2006) 0.76
Theoretical studies of asymmetric hydroformylation using the Rh-(R,S)-BINAPHOS catalyst--origin of coordination preferences and stereoinduction. Chemistry (2011) 0.76
Mixed diboration of alkenes in a metal-free context. Chem Commun (Camb) (2015) 0.76
Asymmetric metal free β-boration of α,β-unsaturated imines assisted by (S)-MeBoPhoz. Org Biomol Chem (2015) 0.76
Dynamics of encapsulated water inside Mo132 cavities. J Phys Chem B (2011) 0.76
Predicting the enantioselectivity of the copper-catalysed cyclopropanation of alkenes by using quantitative quadrant-diagram representations of the catalysts. Chemistry (2012) 0.75
Finding Furfural Hydrogenation Catalysts via Predictive Modelling. Adv Synth Catal (2010) 0.75
The energy landscape of uranyl-peroxide species. Chemistry (2014) 0.75
On the origin of alternating bond distortions and the emergence of chirality in polyoxometalate anions. J Am Chem Soc (2008) 0.75
Phosphinothiolates as ligands for polyhydrido copper nanoclusters. Chemistry (2014) 0.75
Computational insight into the reaction intermediates in the glycosylation reaction assisted by donor heteroatoms. J Org Chem (2003) 0.75
Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation. Chemistry (2006) 0.75
Correction: Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism. Org Biomol Chem (2015) 0.75
Combined theoretical and experimental analysis of the bonding in the heterobimetallic cubane-type Mo(3)NiS(4) and Mo(3)CuS(4) core clusters. Inorg Chem (2007) 0.75
Cobalt polyoxometalates as heterogeneous water oxidation catalysts. Inorg Chem (2013) 0.75
Supramolecular chemistry on a cluster surface: fixation/complexation of potassium and ammonium ions with crown-ether-like rings. Angew Chem Int Ed Engl (2009) 0.75
SPANphos: trans-spanning diphosphines as cis chelating ligands! Dalton Trans (2005) 0.75
Organometallic derivatives of fullerenes: a DFT study of (eta2-Cx)[Pt(PH3)2]n (x = 60, 70, 84; n = 1-6). Inorg Chem (2004) 0.75
Oxygenation by ruthenium monosubstituted polyoxotungstates in aqueous solution: experimental and computational dissection of a Ru(III)-Ru(V) catalytic cycle. Chemistry (2014) 0.75
Catalytic non-conventional trans-hydroboration: a theoretical and experimental perspective. Chemistry (2011) 0.75
Redox-active behavior of the [{Ti(η(5)-C5Me5)(μ-NH)}3(μ3-N)] metalloligand. Inorg Chem (2013) 0.75
First X-ray characterization and theoretical study of pi-alkyne, alkynyl-hydride, and vinylidene isomers for the same transition metal fragment [Cp*Ru(PEt3)2]+. J Am Chem Soc (2003) 0.75
Experimental and computational study of the bonding properties of mixed bis-ylides of phosphorus and sulfur. Inorg Chem (2009) 0.75
Ru-Zn heteropolynuclear complexes containing a dinucleating bridging ligand: synthesis, structure, and isomerism. Inorg Chem (2014) 0.75
Perceptible influence of Pd and Pt heterocyclic carbene-pyridyl complexes in catalytic diboration of cyclic alkenes. Chem Asian J (2010) 0.75
A DFT study of the electronic spectrum of the alpha-keggin anion [Co(II)W(12)O(40)](6-). Inorg Chem (2002) 0.75
Influence of the solvent and metal center on supramolecular chirality induction with bisporphyrin tweezer receptors. Strong metal modulation of effective molarity values. Inorg Chem (2012) 0.75
Structural evolution in polyoxometalates: a DFT study of dimerization processes in Lindqvist and Keggin cluster anions. Inorg Chem (2006) 0.75
Theoretical characterization of a Ru N-heterocyclic carbene derivative of a polyoxometalate. Enhanced π-interaction in oxide supported TM-organic linkages. Dalton Trans (2011) 0.75
Uranyl-peroxide nanocapsules: electronic structure and cation complexation in [(UO2)20(μ-O2)30]20-. Inorg Chem (2012) 0.75
Synthesis and characterization of Pd(II) Complexes with bis-pyridinium and isoquinolinium N-ylides: moderate C-H...O=C intramolecular hydrogen bonds as source of conformational preferences. Inorg Chem (2004) 0.75
A journey inside the U28 nanocapsule. Chemistry (2012) 0.75
Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity. Chemistry (2014) 0.75
Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations. Inorg Chem (2013) 0.75
Polyoxometalates with internal cavities: redox activity, basicity, and cation encapsulation in [Xn+P5W30O110](15-n)- Preyssler complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+. J Am Chem Soc (2007) 0.75
Aerobic carbon-carbon bond cleavage of alkenes to aldehydes catalyzed by first-row transition-metal-substituted polyoxometalates in the presence of nitrogen dioxide. J Am Chem Soc (2014) 0.75
Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds. Org Biomol Chem (2015) 0.75
Influence of polyoxometalate ligands on the nature of high-valent transition metal nitrido species. A theoretical analysis of experimentally known and unprecedented compounds. Dalton Trans (2008) 0.75
Prediction of heterofullerene stabilities: a combined DFT and chemometric study of C56Pt2, C57Pt2 and C81Pt2. Chemistry (2005) 0.75
The mechanism of CO2 hydration: a porous metal oxide nanocapsule catalyst can mimic the biological carbonic anhydrase role. Chem Commun (Camb) (2015) 0.75
Palladium complexes of a phosphorus ylide with two stabilizing groups: synthesis, structure, and DFT study of the bonding modes. Inorg Chem (2006) 0.75
Relative stability in alpha- and beta-Wells-Dawson heteropolyanions: a DFT study of [P2M18O62]n- (M = W and Mo) and [P2W15V3O62]n-. Inorg Chem (2003) 0.75
Face to face activation of a phenylselenium borane with α,β-unsaturated carbonyl substrates: facile synthesis of C-Se bonds. Chem Commun (Camb) (2014) 0.75
The rate-determining step in the rhodium-xantphos-catalysed hydroformylation of 1-octene. Chemistry (2008) 0.75
Gated and differently functionalized (new) porous capsules direct encapsulates' structures: higher and lower density water. Chemistry (2009) 0.75
Ammonia activation by μ3-alkylidyne fragments supported on a titanium molecular oxide model. Inorg Chem (2011) 0.75
Reactions of alkynes with phosphido niobocenes: a combined experimental and theoretical study. Dalton Trans (2010) 0.75
Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40](4-) on Ag(111). Phys Chem Chem Phys (2011) 0.75
Insights into CO/styrene copolymerization by using Pd(II) catalysts containing modular pyridine-imidazoline ligands. Chemistry (2004) 0.75