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List of works by Christopher M. Hadad

A 3-fold "butterfly valve" in command of the encapsulation's kinetic stability. Molecular baskets at work.

scientific article

A comparison of acetyl- and methoxycarbonylnitrenes by computational methods and a laser flash photolysis study of benzoylnitrene.

scientific article

A computational exploration of the oxygen reduction reaction over a carbon catalyst containing a phosphinate functional group

scientific article published on 12 October 2010

A computational study of the ground and excited state structure and absorption spectra of free-base N-confused porphine and free-base N-confused tetraphenylporphyrin

scientific article published in July 2008

A double-acceptor as a superior organic dye design for p-type DSSCs: high photocurrents and the observed light soaking effect

scientific article published on 31 October 2014

A laser flash photolysis and quantum chemical study of the fluorinated derivatives of singlet phenylnitrene.

scientific article

A multidisciplinary approach to probing enthalpy-entropy compensation and the interfacial mobility model

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A new approach to evaluating the extent of Michael adduct formation to PAH quinones: tetramethylammonium hydroxide (TMAH) thermochemolysis with GC/MS.

scientific article published in November 2003

A new class of intramolecularly hydrogen-bonded dendrons based on a 2-methoxyisophthalamide repeat unit

scientific article published on 01 November 2006

A stereodynamic and redox-switchable encapsulation-complex containing a copper ion held by a tris-quinolinyl basket

scientific article published on 29 March 2012

Alkyne adducts of [W2(OCH2tBu)8]n (M = M): comparisons of bridging and terminal addition products

scientific article published on 01 December 2002

An ab initio study of the ground and excited state chemistry of phenyldiazirine and phenyldiazomethane

scientific article published in May 2010

An acid-catalyzed cyclialkylation that provides rapid access to a twisted molecular basket

scientific article published on 04 June 2012

An experimental and computational evaluation of the energetics of the isomeric methoxyphenylcarbenes generated in carbon atom reactions

scientific article published in January 2002

Assembly and Folding of Twisted Baskets in Organic Solvents

scientific article published on 11 August 2016

Assembly of amphiphilic baskets into stimuli-responsive vesicles. Developing a strategy for the detection of organophosphorus chemical nerve agents

scientific article

Birch reductive alkylation of methyl m-(hydroxymethyl)benzoate derivatives and the behavior of o- and p-(hydroxymethyl)benzoates under reductive alkylation conditions

scientific article published on 07 November 2012

Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q mutants: a molecular dynamics study

scientific article

C2 hydroxyl group governs the difference in hydrolysis rates of methyl-α-D-glycero-D-guloseptanoside and methyl-β-D-glycero-D-guloseptanoside.

scientific article published on 17 April 2012

Combustion pathways of the alkylated heteroaromatics: bond dissociation enthalpies and alkyl group fragmentations

scientific article published on 01 November 2009

Comparative DFT study of the spin trapping of methyl, mercapto, hydroperoxy, superoxide, and nitric oxide radicals by various substituted cyclic nitrones

scientific article published on 01 March 2005

Competition between alpha-cleavage and energy transfer in alpha-azidoacetophenones

scientific article

Competition between atmospherically relevant fatty acid monolayers at the air/water interface

scientific article published on 01 October 2006

Computational Modeling of Human Paraoxonase 1: Preparation of Protein Models, Binding Studies, and Mechanistic Insights.

scientific article published on April 2010

Computational and experimental studies of the effect of substituents on the singlet-triplet energy gap in phenyl(carbomethoxy)carbene

scientific article published in May 2002

Computational study of the Curtius-like rearrangements of phosphoryl, phosphinyl, and phosphinoyl azides and their corresponding nitrenes

scientific article published on 14 November 2007

Computational study of the electronic structure of substituted phenylcarbene in the gas phase

scientific article published on 01 December 2000

Computational study of the halogen atom-benzene complexes

scientific article published in July 2003

Concerning the electronic coupling of MoMo quadruple bonds linked by 4,4'-azodibenzoate and comparison with t2g 6-Ru(II) centers by 4,4'-azodiphenylcyanamido ligands

scientific article published on 01 December 2006

Concomitant nitrene and carbene insertion accompanying ring expansion: spectroscopic, X-ray, and computational studies

scientific article published on 17 January 2014

Conformational analysis of furanose rings with PSEUROT: parametrization for rings possessing the arabino, lyxo, ribo, and xylo stereochemistry and application to arabinofuranosides

scientific article published in July 2002

Conformational analysis of methyl 5-O-methyl septanosides: effect of glycosylation on conformer populations

scientific article published on 04 October 2006

Conformational studies of methyl 3-O-methyl-alpha-D-arabinofuranoside: an approach for studying the conformation of furanose rings.

scientific article

Demonstration of In Vitro Resurrection of Aged Acetylcholinesterase after Exposure to Organophosphorus Chemical Nerve Agents

scientific article published on 20 June 2018

Design, preparation, and study of catalytic gated baskets

scientific article published on 23 February 2012

Design, synthesis, and conformational dynamics of a gated molecular basket

scientific article published on 01 May 2006

Dimeric [Mo2 S12 ](2-) Cluster: A Molecular Analogue of MoS2 Edges for Superior Hydrogen-Evolution Electrocatalysis

scientific article published on 20 October 2015

Direct aldol reactions catalyzed by intramolecularly folded prolinamide dendrons: dendrimer effects on stereoselectivity.

scientific article published on 7 May 2009

Direct observation of a sulfonyl azide excited state and its decay processes by ultrafast time-resolved IR spectroscopy

scientific article published on 13 April 2012

Dual-cavity basket promotes encapsulation in water in an allosteric fashion.

scientific article

Early Events in the Photochemistry of 2-Naphthyl Azide from Femtosecond UV/Vis Spectroscopy and Quantum Chemical Calculations: Direct Observation of a Very Short-Lived Singlet Nitrene

scientific article published in September 2007

Early Events in the Photochemistry of Aryl Azides from Femtosecond UV/Vis Spectroscopy and Quantum Chemical Calculations

scientific article published in October 2006

Efforts toward treatments against aging of organophosphorus-inhibited acetylcholinesterase

scientific article published on 21 June 2016

Electrode-assisted catalytic water oxidation by a flavin derivative.

scientific article published on 26 August 2012

Electronic properties of 4-substituted naphthalimides.

scientific article published in June 2009

Electronic properties of N(5)-ethyl flavinium ion.

scientific article published on 3 November 2010

Electronically coupled MM quadruply-bonded complexes (M = Mo or W) employing functionalized terephthalate bridges: toward molecular rheostats and switches

scientific article published in December 2005

Electronically-coupled tungsten-tungsten quadruple bonds: comparisons of electron delocalization in 3,6-dioxypyridazine and oxalate-bridged compounds

scientific article

Encapsulation of guests within a gated molecular basket: thermodynamics and selectivity

scientific article published on 01 December 2008

Examining the Scope and Thermodynamics of Assembly in Nesting Complexes Comprising Molecular Baskets and TPA Ligands

scientific article published on 28 August 2017

Gated molecular baskets

scientific article

Gated molecular recognition and dynamic discrimination of guests

scientific article published in January 2010

Generation of oxynitrenes and confirmation of their triplet ground states

scientific article published on 01 October 2006

Hydrolysis of nerve agents by model nucleophiles: a computational study.

scientific article published on 2 May 2008

Hypercoordinate iodine for catalytic asymmetric diamination of styrene: insights into the mechanism, role of solvent, and stereoinduction

scientific article published on 10 June 2019

Large-scale synthesis of a persistent trityl radical for use in biomedical EPR applications and imaging.

scientific article published on 17 October 2007

Light-activated chemical probing of nucleobase solvent accessibility inside cells.

scientific article published on 15 January 2018

M2(hpp)4Cl2 and M2(hpp)4, where M = Mo and W: preparations, structure and bonding, and comparisons with C2, C2H2, and C2Cl2 and the hypothetical molecules M2(hpp)4(H)2.

scientific article published in December 2003

Mechanism and stereoselection in a Y-catalyzed transacylation reaction. A computational modeling study

scientific article published in April 2010

Mechanism of N(5)-ethyl-flavinium cation formation upon electrochemical oxidation of N(5)-ethyl-4a-hydroxyflavin pseudobase

scientific article published in July 2010

Mechanistic Insights into the Hydrolysis of Organophosphorus Compounds by Paraoxonase-1: Exploring the Limits of Substrate Tolerance in a Promiscuous Enzyme.

scientific article

Mechanistic aspects of ketene formation deduced from femtosecond photolysis of diazocyclohexadienone, o-phenylene thioxocarbonate, and 2-chlorophenol

scientific article published on 26 December 2012

Mechanistic investigations into the cyclization and crystallization of benzobisoxazole-linked two-dimensional covalent organic frameworks

scientific article published on 25 June 2018

Mechanistic study of the photochemical hydroxide ion release from 9-hydroxy-10-methyl-9-phenyl-9,10-dihydroacridine

scientific article published on 10 July 2012

Method for the preparation of derivatives of heptiptycene: toward dual-cavity baskets

scientific article published on 08 March 2013

Molecular encapsulation via metal-to-ligand coordination in a Cu(I)-folded molecular basket

scientific article published on 4 June 2008

Molecular recognition of a transition state

scientific article published on 01 June 2010

Non-aqueous solvation of n-octanol and ethanol: spectroscopic and computational studies

scientific article published in March 2006

Observation of the A-X electronic transition of the 1-C3H7O2 and 2-C3H7O2 radicals using cavity ringdown spectroscopy

scientific article

On the electrophilicity of hydroxyl radical: a laser flash photolysis and computational study.

scientific article

On the encapsulation of hydrocarbon components of natural gas within molecular baskets in water. The role of C-H···π interactions and the host's conformational dynamics in the process of encapsulation

scientific article published on 01 August 2014

On the mechanism of action of gated molecular baskets: The synchronicity of the revolving motion of gates and in/out trafficking of guests ⬇️

scientific article published on January 16, 2012

On the role of guests in enforcing the mechanism of action of gated baskets

scientific article published on 24 September 2013

Origin of stereoselectivity in the amination of alcohols using cooperative asymmetric dual catalysis involving chiral counter-ions

scientific article published on 25 June 2018

Oxalate-bridged complexes of dimolybdenum and ditungsten supported by pivalate ligands: ((t)BuCO(2))(3)M(2)(mu-O(2)CCO(2))M(2)(O(2)C(t)Bu)(3). Correlation of the solid-state, molecular, and electronic structures with Raman, resonance Raman, and [...]

scientific article

Oxidative dehalogenation of perhalogenated benzenes by cytochrome P450 compound I

scientific article published on 25 April 2007

Photoaffinity labeling via nitrenium ion chemistry: protonation of the nitrene derived from 4-amino-3-nitrophenyl azide to afford reactive nitrenium ion pairs

scientific article published on August 2009

Photochemical fate of sulfadimethoxine in aquaculture waters.

scientific article published in November 2009

Photochemistry of 1-(N,N-diethylamino)diazen-1-ium-1,2-diolate: an experimental and computational investigation

scientific article

Photochemistry of 2-Naphthoyl Azide. An Ultrafast Time-Resolved UV–Vis and IR Spectroscopic and Computational Study

scientific article published on 29 June 2011

Photomodulated chiral induction in helical azobenzene oligomers

scientific article published on 09 April 2008

Pinpointing the extent of electronic delocalization in the Re(I)-to-tetrazine charge-separated excited state using time-resolved infrared spectroscopy

scientific article published in August 2009

Probing Furanose Ring Conformation by Gas-Phase Computational Methods: Energy Profile and Structural Parameters in Methyl β-d-Arabinofuranoside as a Function of Ring Conformation

scientific article published on 01 August 2000

Rate constants of hydroperoxyl radical addition to cyclic nitrones: a DFT study

scientific article published on 11 September 2007

Reaction of hydroxyl radical with aromatic hydrocarbons in nonaqueous solutions: A laser flash photolysis study in acetonitrile

scientific article

Reaction profiles of the interaction between sarin and acetylcholinesterase and the S203C mutant: model nucleophiles and QM/MM potential energy surfaces

scientific article published on 13 February 2010

Reactivation of model cholinesterases by oximes and intermediate phosphyloximes: a computational study

scientific article published on 15 May 2008

Reactivity of molecular oxygen with ethoxycarbonyl derivatives of tetrathiatriarylmethyl radicals.

scientific article published on September 2006

Reactivity of superoxide radical anion with cyclic nitrones: role of intramolecular H-bond and electrostatic effects.

scientific article published on 12 June 2007

Rearrangement pathways of 2-hydroxy-2-methylpropylidene: an experimental and computational study

scientific article

Recognition characteristics of an adaptive vesicular assembly of amphiphilic baskets for selective detection and mitigation of toxic nerve agents

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Resurrection and Reactivation of Acetylcholinesterase and Butyrylcholinesterase

scientific article published on 13 February 2019

Right- and Left-Handed Helices, What is in between? Interconversion of Helical Structures of Alternating Pyridinedicarboxamide/m-(phenylazo)azobenzene Oligomers

scientific article published on 18 September 2012

Russian Nesting Doll Complexes of Molecular Baskets and Zinc Containing TPA Ligands

scientific article

Septanose carbohydrates: synthesis and conformational studies of methyl alpha-D-glycero-D-idoseptanoside and methyl beta-D-glycero-D-guloseptanoside

scientific article published in January 2005

Silver(I) mediated folding of a molecular basket

scientific article published on 09 May 2007

Solvent dependence of the 2-naphthyl(carbomethoxy)carbene singlet-triplet energy gap.

scientific article published in February 2002

Specificity profiling of dual specificity phosphatase vaccinia VH1-related (VHR) reveals two distinct substrate binding modes

scientific article

Spectroscopic and computational studies of aqueous ethylene glycol solution surfaces

scientific article published in January 2005

Spin trapping by 5-carbamoyl-5-methyl-1-pyrroline N-oxide (AMPO): theoretical and experimental studies

scientific article published in November 2004

Stereoselectivity in the epoxidation of carbohydrate-based oxepines

scientific article published on 24 July 2008

Structure and vibrational spectra of mononitrated benzo[a]pyrenes.

scientific article published in January 2006

Structure-based optimization of a peptidyl inhibitor against calcineurin-nuclear factor of activated T cell (NFAT) interaction

scientific article

Studies of oxalate-bridged MM quadruple bonds and their radical cations (M=Mo or W): on the matter of linkage isomers

scientific article published on 15 April 2005

Study of para-Quinone Methide Precursors toward the Realkylation of Aged Acetylcholinesterase

scientific article

Study of singlet and triplet 2,6-difluorophenylnitrene by time-resolved infrared spectroscopy

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Study of the S1 excited state of para-methoxy-3-phenyl-3-methyl diazirine by ultrafast time resolved UV-Vis and IR spectroscopies and theory

scientific article published in September 2009

Substituent effects in the interconversion of phenylcarbene, bicyclo[4.1.0]hepta-2,4,6-triene, and 1,2,4,6-cycloheptatetraene

scientific article

Substrate Specificity of Bacterial Prolyl-tRNA Synthetase Editing Domain Is Controlled by a Tunable Hydrophobic Pocket ⬇️

scientific article published on November 29, 2011

Substrate and Enzyme Functional Groups Contribute to Translational Quality Control by Bacterial Prolyl-tRNA Synthetase ⬇️

scientific article published on April 11, 2012

Superoxide radical anion adduct of 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 2. The thermodynamics of decay and EPR spectral properties

scientific article published on 01 July 2005

Superoxide radical anion adduct of 5,5-dimethyl-1-pyrroline n-oxide (DMPO). 1. The thermodynamics of formation and its acidity

scientific article published on 01 July 2005

Supramolecular catalysis at work: diastereoselective synthesis of a molecular bowl with dynamic inner space

scientific article published on 11 October 2007

Surface complexes of phthalic acid at the hematite/water interface

scientific article published on 22 December 2006

Synthesis ofl-Daunosamine andl-Ristosamine Glycosides via Photoinduced Aziridination. Conversion to Thioglycosides for Use in Glycosylation Reactions

scientific article published on 01 October 2006

The Reaction of Triplet Nitrenes with Oxygen:  A Computational Study

scientific article published on 01 February 2005

The direct detection of an aryl azide excited state: an ultrafast study of the photochemistry of para- and ortho-biphenyl azide

scientific article published in October 2005

The entrapment of chiral guests with gated baskets: can a kinetic discrimination of enantiomers be governed through gating?

scientific article

The final catalytic step of cytochrome p450 aromatase: a density functional theory study.

scientific article published in April 2005

The fragmentation pathways of protonated glycine: a computational study

scientific article published on 01 August 2000

The gas-phase acidity of 2(3H)-oxepinone: a step toward an experimental heat of formation for the 2-oxepinoxy radical

scientific article published in May 2005

The interplay of theory and experiment in the study of phenylnitrene.

scientific article

The photochemistry of 4,5-carbomethoxy-1,2,3-thiadiazole: direct observation of thiirene formation and its decay in solution.

scientific article published on 22 May 2013

The prospect of selective recognition of nerve agents with modular basket-like hosts. A structure-activity study of the entrapment of a series of organophosphonates in aqueous media.

scientific article

The reaction of triplet flavin with indole. A study of the cascade of reactive intermediates using density functional theory and time resolved infrared spectroscopy

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The role of chirality in directing the formation of cup-shaped porphyrins and the coordination characteristics of such hosts

scientific article published on 15 June 2011

Theoretical and experimental studies of the spin trapping of inorganic radicals by 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 1. Carbon dioxide radical anion

scientific article published in December 2006

Theoretical and experimental studies of the spin trapping of inorganic radicals by 5,5-dimethyl-1-pyrroline N-oxide (DMPO). 2. Carbonate radical anion

scientific article published on 01 January 2007

Theoretical determinations of the ambient conformational distribution and unimolecular decomposition of n-propylperoxy radical

scientific article published on 01 April 2005

Thienyl carboxylate ligands bound to and bridging MM quadruple bonds, M = Mo or W: models for polythiophenes incorporating MM quadruple bonds

scientific article published in October 2004

Time-Resolved Resonance Raman and Computational Investigation of the Influence of 4-Acetamido and 4-N-Methylacetamido Substituents on the Chemistry of Phenylnitrene

scientific article published on 7 July 2011

Time-resolved resonance Raman observation of the dimerization of didehydroazepines in solution.

scientific article published on 29 January 2008

Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine

scientific article published on 23 May 2013

Trapping of organophosphorus chemical nerve agents in water with amino acid functionalized baskets

scientific article

Tunable Molecular MoS2 Edge-Site Mimics for Catalytic Hydrogen Production

scientific article published on 29 March 2016

Two-Dimensional Supramolecular Polymers Embodying Large Unilamellar Vesicles in Water.

scientific article

Ubiquitous assembly of amphiphilic baskets into unilamellar vesicles and their recognition characteristics

scientific article published on 05 February 2015

Ultrafast Infrared and UV–Vis Studies of the Photochemistry of Methoxycarbonylphenyl Azides in Solution ⬇️

scientific article published on May 23, 2012

Ultrafast spectroscopy and computational study of the photochemistry of diphenylphosphoryl azide: direct spectroscopic observation of a singlet phosphorylnitrene.

scientific article published on 4 November 2010

Urea-catalyzed N-H insertion-arylation reactions of nitrodiazoesters

scientific article published on 15 May 2014

Water-free rare earth-Prussian blue type analogues: synthesis, structure, computational analysis, and magnetic data of {Ln(III)(DMF)(6)Fe(III)(CN)(6)}(infinity) (Ln = rare earths excluding Pm).

scientific article

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