Published in Phys Chem Chem Phys on August 04, 2005
Atomically controlled electrochemical nucleation at superionic solid electrolyte surfaces. Nat Mater (2012) 1.44
Elucidation of the Fe(IV)=O intermediate in the catalytic cycle of the halogenase SyrB2. Nature (2013) 1.22
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state. Proc Natl Acad Sci U S A (2011) 1.18
Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3. Nat Commun (2015) 1.17
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Metastable structures and isotope exchange reactions in polyoxometalate ions provide a molecular view of oxide dissolution. Nat Mater (2012) 1.12
Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II. Nat Chem (2013) 1.05
Mg2+ binding and archaeosine modification stabilize the G15 C48 Levitt base pair in tRNAs. RNA (2007) 1.03
Highly diastereoselective Csp₃-Csp₂ Negishi cross-coupling with 1,2-, 1,3- and 1,4-substituted cycloalkylzinc compounds. Nat Chem (2010) 1.03
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Tunable phosphorescent NIR oxygen indicators based on mixed benzo- and naphthoporphyrin complexes. Inorg Chem (2010) 0.94
Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X-H bonds (X = C, N, O) by nonheme iron-oxo complexes of variable basicity. J Am Chem Soc (2013) 0.94
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductase. J Am Chem Soc (2012) 0.93
Spectroscopic and electronic structure studies probing covalency contributions to C-H bond activation and transition-state stabilization in xanthine oxidase. Inorg Chem (2011) 0.92
Stereocontrol in asymmetric γ-lactam syntheses from imines and cyanosuccinic anhydrides. Org Lett (2013) 0.92
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. J Comput Aided Mol Des (2014) 0.92
Redox-neutral α-oxygenation of amines: reaction development and elucidation of the mechanism. J Am Chem Soc (2014) 0.91
Competition among Li(+), Na(+), K(+), and Rb(+) monovalent ions for DNA in molecular dynamics simulations using the additive CHARMM36 and Drude polarizable force fields. J Phys Chem B (2015) 0.91
Helicusin E, isochromophilone X and isochromophilone XI: new chloroazaphilones produced by the fungus Bartalinia robillardoides strain LF550. Mar Drugs (2013) 0.91
The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules. Chemphyschem (2016) 0.91
Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I. Proc Natl Acad Sci U S A (2014) 0.90
Electronic transition moments of 6-methyl isoxanthopterin--a fluorescent analogue of the nucleic acid base guanine. Nucleic Acids Res (2012) 0.89
Switching of a coupled spin pair in a single-molecule junction. Nat Nanotechnol (2013) 0.88
The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. Inorg Chem (2013) 0.87
Mn K-edge X-ray absorption studies of oxo- and hydroxo-manganese(IV) complexes: experimental and theoretical insights into pre-edge properties. Inorg Chem (2014) 0.87
Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket. J Am Chem Soc (2012) 0.86
Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives. Organometallics (2012) 0.86
Determinants for simultaneous binding of copper and platinum to human chaperone Atox1: hitchhiking not hijacking. PLoS One (2013) 0.85
Novel substrate-based inhibitors of human glutamate carboxypeptidase II with enhanced lipophilicity. J Med Chem (2011) 0.84
Correlated wavefunction methods in bioinorganic chemistry. J Biol Inorg Chem (2011) 0.84
Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds. Dalton Trans (2012) 0.84
Failure processes in embedded monolayer graphene under axial compression. Sci Rep (2014) 0.84
β-Nitro-5,10,15-tritolylcorroles. Inorg Chem (2012) 0.84
Highly-efficient charge separation and polaron delocalization in polymer-fullerene bulk-heterojunctions: a comparative multi-frequency EPR and DFT study. Phys Chem Chem Phys (2013) 0.84
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications. Chem Rev (2016) 0.84
Dye-sensitized PS-b-P2VP-templated nickel oxide films for photoelectrochemical applications. Interface Focus (2015) 0.84
Origins of 1,6-stereoinduction in torquoselective 6π electrocyclizations. J Am Chem Soc (2013) 0.83
Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations. J Am Chem Soc (2013) 0.83
Outer-sphere contributions to the electronic structure of type zero copper proteins. J Am Chem Soc (2012) 0.83
A QM/MM study of the binding of RAPTA ligands to cathepsin B. J Comput Aided Mol Des (2011) 0.82
Reaction mechanism of the bicopper enzyme peptidylglycine α-hydroxylating monooxygenase. J Biol Chem (2014) 0.82
Theoretical investigations and density functional theory based quantitative structure-activity relationships model for novel cytotoxic platinum(IV) complexes. J Med Chem (2012) 0.82
On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights. Philos Trans A Math Phys Eng Sci (2017) 0.82
Redox-induced activation of the proton pump in the respiratory complex I. Proc Natl Acad Sci U S A (2015) 0.81
Photocatalyst size controls electron and energy transfer: selectable E/Z isomer synthesis via C-F alkenylation. Chem Sci (2016) 0.81
Brønsted Acid Catalysis-Structural Preferences and Mobility in Imine/Phosphoric Acid Complexes. J Am Chem Soc (2016) 0.81
Correlation between structural, spectroscopic, and reactivity properties within a series of structurally analogous metastable manganese(III)-alkylperoxo complexes. J Am Chem Soc (2013) 0.81
The hydrogen catalyst cobaloxime: a multifrequency EPR and DFT study of cobaloxime's electronic structure. J Phys Chem B (2012) 0.81
How metal substitution affects the enzymatic activity of catechol-o-methyltransferase. PLoS One (2012) 0.81
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectra. J Biol Inorg Chem (2016) 0.80
Hybrid dynamics simulation engine for metalloproteins. Biophys J (2012) 0.80
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere. J Biol Inorg Chem (2012) 0.80
Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase. J Am Chem Soc (2014) 0.80
Cobalt-centred boron molecular drums with the highest coordination number in the CoB16(-) cluster. Nat Commun (2015) 0.80
EPR, ENDOR, and electronic structure studies of the Jahn-Teller distortion in an Fe(V) nitride. J Am Chem Soc (2014) 0.80
Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems. J Chem Phys (2011) 0.80
DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials. J Mol Model (2011) 0.80
A novel class of bis- and tris-chelate diam(m)inebis(dicarboxylato)platinum(IV) complexes as potential anticancer prodrugs. J Med Chem (2014) 0.79
The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom. Angew Chem Int Ed Engl (2015) 0.79
Asymmetric Redox-Annulation of Cyclic Amines. J Org Chem (2015) 0.79
How cinchona alkaloid-derived primary amines control asymmetric electrophilic fluorination of cyclic ketones. J Am Chem Soc (2014) 0.79
Assigning the EPR fine structure parameters of the Mn(II) centers in Bacillus subtilis oxalate decarboxylase by site-directed mutagenesis and DFT/MM calculations. J Am Chem Soc (2014) 0.79
Reaction profiles of the interaction between sarin and acetylcholinesterase and the S203C mutant: model nucleophiles and QM/MM potential energy surfaces. Chem Biol Interact (2010) 0.79
Access to a Cu(II)-O-Cu(II) motif: spectroscopic properties, solution structure, and reactivity. J Am Chem Soc (2013) 0.79
X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters. Inorg Chem (2016) 0.79
Energetics and dynamics of proton transfer reactions along short water wires. Phys Chem Chem Phys (2011) 0.79
Hydration and vibrational dynamics of betaine (N,N,N-trimethylglycine). J Chem Phys (2015) 0.79
Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction. J Mol Model (2014) 0.79
Polydopamine and eumelanin molecular structures investigated with ab initio calculations. Chem Sci (2016) 0.79
Charge, Color, and Conformation: Spectroscopy on Isomer-Selected Peptide Ions. J Phys Chem B (2016) 0.78
DFT study of water adsorption on lignite molecule surface. J Mol Model (2017) 0.78
A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin. J Chem Phys (2012) 0.78
Cu,Zn-superoxide dismutase without Zn is folded but catalytically inactive. J Mol Biol (2014) 0.78
Paramagnetic nuclear magnetic resonance relaxation and molecular mechanics studies of the chloroperoxidase-indole complex: insights into the mechanism of chloroperoxidase-catalyzed regioselective oxidation of indole. Biochemistry (2013) 0.78
Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules. J Mol Model (2015) 0.78
Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives. Chemphyschem (2013) 0.78
Quantifying the Electron Donor and Acceptor Abilities of the Ketimide Ligands in M(N═C(t)Bu2)4 (M = V, Nb, Ta). Inorg Chem (2015) 0.78
Computational evidence for structural consequences of kiteplatin damage on DNA. J Biol Inorg Chem (2014) 0.78
Solution processable diketopyrrolopyrrole (DPP) cored small molecules with BODIPY end groups as novel donors for organic solar cells. Beilstein J Org Chem (2014) 0.78
Luminescent ruthenium(II) complex bearing bipyridine and N-heterocyclic carbene-based C∧N∧C pincer ligand for live-cell imaging of endocytosis. Sci Rep (2015) 0.78
Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines. Beilstein J Org Chem (2013) 0.78
Carboalumination of a chromium–chromium quintuple bond. Nat Chem (2009) 0.78
The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex. J Am Chem Soc (2016) 0.78
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources. ChemistryOpen (2015) 0.78
Chemical Exchange Saturation Transfer (CEST) Agents: Quantum Chemistry and MRI. Chemistry (2015) 0.78
Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source. Faraday Discuss (2016) 0.78
Structure and spin state of nonheme Fe(IV)O complexes depending on temperature: predictive insights from DFT calculations and experiments. Chem Sci (2017) 0.78
Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase. J Biol Chem (2017) 0.77
Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure. J Biol Inorg Chem (2016) 0.77
On the origin of the surprisingly sluggish redox reaction of the N2O/CO couple mediated by [Y2O2]+˙ and [YAlO2]+˙ cluster ions in the gas phase. Angew Chem Int Ed Engl (2012) 0.77
The topology of fullerenes. Wiley Interdiscip Rev Comput Mol Sci (2015) 0.77
Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapy. J Mol Model (2013) 0.77
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). J Comput Aided Mol Des (2016) 0.77
Molecular mechanics modeling of azobenzene-based photoswitches. J Mol Model (2011) 0.77
Selective and Catalyst-free Oxidation of D-Glucose to D-Glucuronic acid induced by High-Frequency Ultrasound. Sci Rep (2017) 0.77
Interheme electron tunneling in cytochrome c oxidase. Proc Natl Acad Sci U S A (2010) 0.77
Oxidative Reactivity and Cytotoxic Properties of a Platinum(II) Complex Prepared by Outer-Sphere Amide Bond Coupling. Polyhedron (2013) 0.77
A role for [Fe4S4] clusters in tRNA recognition--a theoretical study. Nucleic Acids Res (2014) 0.77
Boron cluster cations: transition from planar to cylindrical structures. Angew Chem Int Ed Engl (2007) 1.02
Density functional theory calculations and exploration of a possible mechanism of N2 reduction by nitrogenase. J Am Chem Soc (2004) 1.02
Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. J Am Chem Soc (2003) 0.90
Al-Eu and Al-Yb donor-acceptor bonds. Angew Chem Int Ed Engl (2006) 0.81
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods. J Chem Phys (2009) 0.78
Structures of medium-sized ruthenium clusters: the octahedral motif. Chemphyschem (2014) 0.77
Atom distributions in binary atom clusters: a perturbational approach and its validation in a case study. J Chem Phys (2004) 0.76
Structures and properties of neutral gallium clusters: a theoretical investigation. J Chem Phys (2011) 0.76
DFT modeling of silver disorder and mobility in the semiconductor cluster [Ag28S26(P(O)PhOMe)12(PPh3)12]. Chemistry (2008) 0.75
Synthesis, electronic structure, and structural characterization of the new, "non-innocent" 4,5-dithio-catecholate ligand, its metal complexes, and their oxidized 4,5-dithio-o-quinone derivatives. Inorg Chem (2009) 0.75
An evaluation by density functional theory of M-M interactions in organometallic clusters with the [Fe(3)MoS(3)](2+) cores. Inorg Chem (2004) 0.75
Electronic photodissociation spectroscopy of Aun- x Xe (n = 7-11) versus time-dependent density functional theory prediction. J Chem Phys (2004) 0.75
Quantum chemical treatments of metal clusters. Philos Trans A Math Phys Eng Sci (2010) 0.75
Reactions of P/S-containing proligands with coinage metal salts: a new route to polynuclear complexes with unusual structural types. Chem Commun (Camb) (2005) 0.75
Structures of tin cluster cations Sn3(+) to Sn15(+). J Chem Phys (2010) 0.75
Small clusters of aluminum and tin: highly correlated calculations and validation of density functional procedures. J Chem Phys (2011) 0.75
Relativistic and non-relativistic electronic molecular-structure calculations for dimers of 4p-, 5p-, and 6p-block elements. Chemphyschem (2012) 0.75
Structures and energetics of small lead cluster ions. J Chem Phys (2011) 0.75
Structures of medium sized tin cluster anions. Phys Chem Chem Phys (2011) 0.75
Theoretical investigation of clusters of phosphorus and arsenic: fascination and temptation of high symmetries. Chemistry (2008) 0.75
Absolute configuration of D(2)-symmetric fullerene C(84). J Am Chem Soc (2002) 0.75
Structures of Al(n), its anions and cations up to n = 34: a theoretical investigation. J Chem Phys (2010) 0.75
Electron counts for face-bridged octahedral transition metal clusters. Chemistry (2002) 0.75
Gallium(I)-alkaline earth metal donor-acceptor bonds. Chem Commun (Camb) (2006) 0.75
The phosphine-stabilized gold-arsenic clusters [Au19(AsnPr)8(dppe)6]Cl3, [Au10(AsnPr)4(dppe)4]Cl2, [Au17(AsnPr)6(As2nPr2)(dppm)6]Cl3, and [Au10(AsPh)4(dppe)4]Cl2: synthesis, characterization, and DFT calculations. Angew Chem Int Ed Engl (2006) 0.75
Communications: Tin cluster anions (Sn(n)-, n=18, 20, 23, and 25) comprise dimers of stable subunits. J Chem Phys (2010) 0.75
Small tin cluster anions: transition from quasispherical to prolate structures. J Chem Phys (2009) 0.75
On the structures of 55-atom transition-metal clusters and their relationship to the crystalline bulk. Angew Chem Int Ed Engl (2013) 0.75
The structure of magnesium alanate. Inorg Chem (2003) 0.75