Published in J Am Chem Soc on December 24, 2003
Quantitative vibrational dynamics of iron in nitrosyl porphyrins. J Am Chem Soc (2004) 1.69
Quantum chemical DFT study of the interaction between molecular oxygen and FeN₄ complexes, and effect of the macrocyclic ligand. J Mol Model (2014) 0.85
Synthesis, characterisation and photochemistry of Pt(IV) pyridyl azido acetato complexes. Dalton Trans (2009) 0.83
Synthesis and evaluation of new salicylaldehyde-2-picolinylhydrazone Schiff base compounds of Ru(II), Rh(III) and Ir(III) as in vitro antitumor, antibacterial and fluorescence imaging agents. J Biol Inorg Chem (2015) 0.76
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter (2009) 14.22
Functionalized single graphene sheets derived from splitting graphite oxide. J Phys Chem B (2006) 3.26
Raman spectra of graphite oxide and functionalized graphene sheets. Nano Lett (2007) 2.83
Cu(I) recognition via cation-pi and methionine interactions in CusF. Nat Chem Biol (2007) 2.28
Theory of quantum annealing of an Ising spin glass. Science (2002) 1.70
Definitive evidence for monoanionic binding of 2,3-dihydroxybiphenyl to 2,3-dihydroxybiphenyl 1,2-dioxygenase from UV resonance Raman spectroscopy, UV/Vis absorption spectroscopy, and crystallography. J Am Chem Soc (2002) 1.45
Oxygen-driven unzipping of graphitic materials. Phys Rev Lett (2006) 1.42
Dipolar correlations and the dielectric permittivity of water. Phys Rev Lett (2007) 1.37
Closing of the nucleotide pocket of kinesin-family motors upon binding to microtubules. Science (2003) 1.37
Accurate and efficient method for many-body van der Waals interactions. Phys Rev Lett (2012) 1.34
The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics. Faraday Discuss (2013) 1.30
FeNO structure in distal pocket mutants of myoglobin based on resonance Raman spectroscopy. Biochemistry (2003) 1.24
Time-resolved absorption and UV resonance Raman spectra reveal stepwise formation of T quaternary contacts in the allosteric pathway of hemoglobin. J Mol Biol (2004) 1.23
Differential sensing of protein influences by NO and CO vibrations in heme adducts. J Am Chem Soc (2006) 1.23
Nuclear quantum effects in water. Phys Rev Lett (2008) 1.22
Modulation of the heme electronic structure and cystathionine beta-synthase activity by second coordination sphere ligands: The role of heme ligand switching in redox regulation. J Inorg Biochem (2009) 1.22
Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water. J Chem Phys (2004) 1.12
Quantum chemical evaluation of protein control over heme ligation: CO/O2 discrimination in myoglobin. J Phys Chem B (2005) 1.08
Protein dynamics from time resolved UV Raman spectroscopy. Curr Opin Struct Biol (2008) 1.07
Dynamics of carbon monoxide binding to cystathionine beta-synthase. J Biol Chem (2006) 1.05
Dynamics of carbon monoxide binding to CooA. J Biol Chem (2004) 1.05
Trans-dioxo manganese(V) porphyrins. J Am Chem Soc (2007) 1.05
Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. J Am Chem Soc (2006) 1.04
A conformational switch to beta-sheet structure in cytochrome c leads to heme exposure. Implications for cardiolipin peroxidation and apoptosis. J Am Chem Soc (2007) 1.03
Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. J Am Chem Soc (2006) 1.03
X-ray absorption signatures of the molecular environment in water and ice. Phys Rev Lett (2010) 1.02
Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation. Inorg Chem (2006) 1.02
Characterization of two different five-coordinate soluble guanylate cyclase ferrous-nitrosyl complexes. Biochemistry (2008) 1.01
Porphyrin distortion during affinity maturation of a ferrochelatase antibody, monitored by Resonance Raman spectroscopy. J Am Chem Soc (2004) 1.00
DFT analysis of axial and equatorial effects on heme-CO vibrational modes: applications to CooA and H-NOX heme sensor proteins. Biochemistry (2008) 1.00
Reversible heme-dependent regulation of human cystathionine β-synthase by a flavoprotein oxidoreductase. Biochemistry (2011) 0.99
Vibrational and electronic couplings in ultraviolet resonance Raman spectra of cyclic peptides. Biophys Chem (2003) 0.99
Intermediacy of poly(L-proline) II and beta-strand conformations in poly(L-lysine) beta-sheet formation probed by temperature-jump/UV resonance Raman spectroscopy. Biochemistry (2006) 0.99
Porphyrin distortion from resonance Raman intensities of out-of-plane modes: Computation and modeling of N-methylmesoporphyrin, a ferrochelatase transition state analog. J Phys Chem A (2005) 0.99
Heme regulation of human cystathionine beta-synthase activity: insights from fluorescence and Raman spectroscopy. J Am Chem Soc (2009) 0.98
Early events in apomyoglobin unfolding probed by laser T-jump/UV resonance Raman spectroscopy. Biochemistry (2005) 0.97
Activation mechanism of the CO sensor CooA. Mutational and resonance Raman spectroscopic studies. J Biol Chem (2003) 0.97
Hydrogen bonds and van der waals forces in ice at ambient and high pressures. Phys Rev Lett (2011) 0.97
Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water. Proc Natl Acad Sci U S A (2007) 0.96
Controlling the nonequilibrium interlayer exchange coupling in asymmetric magnetic tunnel junctions. Phys Rev Lett (2009) 0.96
Why are water-hydrophobic interfaces charged? J Am Chem Soc (2008) 0.96
Hemoglobin site-mutants reveal dynamical role of interhelical H-bonds in the allosteric pathway: time-resolved UV resonance Raman evidence for intra-dimer coupling. J Mol Biol (2004) 0.94
Tunable kHz deep ultraviolet (193-210 nm) laser for Raman application. Appl Spectrosc (2005) 0.94
Temperature-jump apparatus with Raman detection based on a solid-state tunable (1.80-2.05 microm) kHz optical parametric oscillator laser. Appl Spectrosc (2006) 0.93
New light on NO bonding in Fe(III) heme proteins from resonance Raman spectroscopy and DFT modeling. J Am Chem Soc (2010) 0.93
A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP. Biophys J (2002) 0.92
Heme displacement mechanism of CooA activation: mutational and Raman spectroscopic evidence. J Biol Chem (2006) 0.91
Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase. J Am Chem Soc (2002) 0.91
Probing soluble guanylate cyclase activation by CO and YC-1 using resonance Raman spectroscopy. Biochemistry (2010) 0.91
From ab initio onwards. Interview by Fabio Pulizzi. Nat Mater (2010) 0.90
Multicopper oxidase involvement in both Mn(II) and Mn(III) oxidation during bacterial formation of MnO(2). J Biol Inorg Chem (2012) 0.89
Investigation of an unnatural amino acid for use as a resonance Raman probe: Detection limits, solvent and temperature dependence of the νC≡N band of 4-cyanophenylalanine. J Raman Spectrosc (2008) 0.89
Testing the TPSS meta-generalized-gradient-approximation exchange-correlation functional in calculations of transition states and reaction barriers. J Chem Phys (2006) 0.89
Spectroscopic studies of the anaerobic enzyme-substrate complex of catechol 1,2-dioxygenase. J Am Chem Soc (2005) 0.88
Dynamics of allostery in hemoglobin: roles of the penultimate tyrosine H bonds. J Mol Biol (2005) 0.88
Mechanism of the CO-sensing heme protein CooA: new insights from the truncated heme domain and UVRR spectroscopy. J Inorg Biochem (2007) 0.88
Enthalpic and entropic stages in alpha-helical peptide unfolding, from laser T-jump/UV Raman spectroscopy. J Am Chem Soc (2007) 0.87
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures. J Chem Phys (2013) 0.87
The molecular biogeochemistry of manganese(II) oxidation. Biochem Soc Trans (2012) 0.87
Carbon phase diagram from ab initio molecular dynamics. Phys Rev Lett (2005) 0.87
Enhanced thermal decomposition of nitromethane on functionalized graphene sheets: ab initio molecular dynamics simulations. J Am Chem Soc (2012) 0.86
UV Raman monitoring of histidine protonation and H-(2)H exchange in plastocyanin. J Inorg Biochem (2002) 0.85
Intermolecular dynamical charge fluctuations in water: a signature of the H-bond network. Phys Rev Lett (2005) 0.85
Theoretical studies of [FeFe]-hydrogenase: infrared fingerprints of the dithiol-bridging ligand in the active site. Inorg Chem (2007) 0.84
Heme reactivity is uncoupled from quaternary structure in gel-encapsulated hemoglobin: a resonance Raman spectroscopic study. J Am Chem Soc (2012) 0.83
Differential control of heme reactivity in alpha and beta subunits of hemoglobin: a combined Raman spectroscopic and computational study. J Am Chem Soc (2014) 0.83
Tuning the photoinduced O2-evolving reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ manganese-oxo cubane complexes. Inorg Chem (2006) 0.82
His26 protonation in cytochrome c triggers microsecond β-sheet formation and heme exposure: implications for apoptosis. J Am Chem Soc (2012) 0.82
Probing domain interactions in soluble guanylate cyclase. Biochemistry (2011) 0.82
Bending properties of single functionalized graphene sheets probed by atomic force microscopy. ACS Nano (2008) 0.82
Mn(II,III) oxidation and MnO2 mineralization by an expressed bacterial multicopper oxidase. Proc Natl Acad Sci U S A (2013) 0.82
Pressure-induced structural changes in liquid SiO2 from Ab initio simulations. Phys Rev Lett (2002) 0.81
Linking conformation change to hemoglobin activation via chain-selective time-resolved resonance Raman spectroscopy of protoheme/mesoheme hybrids. J Biol Inorg Chem (2009) 0.81
Soluble guanylate cyclase is activated differently by excess NO and by YC-1: resonance Raman spectroscopic evidence. Biochemistry (2010) 0.81
Site mutations disrupt inter-helical H-bonds (alpha14W-alpha67T and beta15W-beta72S) involved in kinetic steps in the hemoglobin R-->T transition without altering the free energies of oxygenation. Biophys Chem (2003) 0.80
Microsecond melting of a folding intermediate in a coiled-coil peptide, monitored by T-jump/UV Raman spectroscopy. J Phys Chem B (2006) 0.80
Tunneling and delocalization effects in hydrogen bonded systems: a study in position and momentum space. J Chem Phys (2009) 0.79
Simple, unambiguous theoretical approach to oxidation state determination via first-principles calculations. Inorg Chem (2011) 0.79
Free energy profile along a discretized reaction path via the hyperplane constraint force and torque. J Chem Phys (2005) 0.79
Mapping potential energy surfaces. J Chem Phys (2004) 0.79
Activation of soluble guanylyl cyclase by four-coordinate metalloporphyrins: evidence for a role for porphyrin conformation. Biochemistry (2002) 0.79
Role of molecular conjugation in the surface radical reaction of aldehydes with H-Si(111): first principles study. J Phys Chem B (2005) 0.78
Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations. Phys Rev Lett (2007) 0.78
Resolving the CO/CN ligand arrangement in CO-inactivated [FeFe] hydrogenase by first principles density functional theory calculations. Inorg Chem (2006) 0.78
Ultrafast charge transfer in nickel phthalocyanine probed by femtosecond Raman-induced Kerr effect spectroscopy. J Am Chem Soc (2014) 0.78
DFT analysis of co-alkyl and co-adenosyl vibrational modes in B12-cofactors. Inorg Chem (2006) 0.77
Oxidation state changes and electron flow in enzymatic catalysis and electrocatalysis through Wannier-function analysis. Chemistry (2011) 0.77
Simulation of electrocatalytic hydrogen production by a bioinspired catalyst anchored to a pyrite electrode. J Am Chem Soc (2010) 0.77
Proton momentum distribution in water: an open path integral molecular dynamics study. J Chem Phys (2007) 0.77
Mode recognition in UV resonance Raman spectra of imidazole: histidine monitoring in proteins. J Phys Chem B (2012) 0.77
Hydrogen production by the naked active site of the di-iron hydrogenases in water. J Phys Chem B (2009) 0.77
Subunit-selective interrogation of CO recombination in carbonmonoxy hemoglobin by isotope-edited time-resolved resonance Raman spectroscopy. Biochemistry (2009) 0.77
Pulling NO out of thin air. Nat Chem Biol (2005) 0.76
Tunneling conductance of amine-linked alkyl chains. Nano Lett (2008) 0.76
Theoretical studies of [FeFe]-hydrogenase: structure and infrared spectra of synthetic models. J Phys Chem B (2006) 0.76
Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamics. J Comput Aided Mol Des (2005) 0.75
Distinguishing unfolding and functional conformational transitions of calmodulin using ultraviolet resonance Raman spectroscopy. Protein Sci (2014) 0.75
Oxygen tolerance of an in silico-designed bioinspired hydrogen-evolving catalyst in water. Proc Natl Acad Sci U S A (2013) 0.75
Electronic structure and ligand vibrations in FeNO, CoNO, and FeOO porphyrin adducts. Inorg Chem (2013) 0.75