Submissions from 2007
Combined experimental and computational studies on the nature of aromatic C-H activation by octahedral ruthenium(II) complexes: Evidence for σ-bond metathesis from hammett studies, Nathan J. DeYonker, Nicholas A. Foley, Thomas R. Cundari, T. Brent Gunnoe, and Jeffrey L. Petersen
Computational s-block thermochemistry with the correlation consistent composite approach, Nathan J. DeYonker, Dustin S. Ho, Angela K. Wilson, and Thomas R. Cundari
Quantitative computational thermochemistry of transition metal species, Nathan J. DeYonker, Kirk A. Peterson, Gideon Steyl, Angela K. Wilson, and Thomas R. Cundari
Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: The third-row atoms Gallium through Krypton, Nathan J. DeYonker, Kirk A. Peterson, and Angela K. Wilson
{-1,1′-[2-Cyano-2-(2-pyridyl)propane-1,3-diyl]di-η5- cyclopentadienyl}bis-[tricarbonylmanganese(II)], Charles B. Duke, Tung T. To, Charles R. Ross, and Theodore J. Burkey
Effect of plasmonic gold nanoparticles on benign and malignant cellular autofluorescence: A novel probe for fluorescence based detection of cancer, Ivan El-Sayed, Xiaohua Huang, Fima Macheret, Joseph Oren Humstoe, Randall Kramer, and Mostafa El-Sayed
Identification of the hydrophobic ligand binding pocket of the S1P 1 receptor, Yuko Fujiwara, Daniel A. Osborne, Michelle D. Walker, De An Wang, Debra A. Bautista, Karoly Liliom, James R. Van Brocklyn, and Abby L. Parrill
Spiropyran dimer toward photo-switchable molecular machine, Kazuki Fukushima, Aaron J. Vandenbos, and Tomoko Fujiwara
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory, Thomas V. Grimes, Angela K. Wilson, Nathan J. Deyonker, and Thomas R. Cundari
Control of aggregation of nanoparticles by double-hydrophilic block copolymers: A dissipative particle dynamics study, Jianhua Huang and Yongmei Wang
Asymmetric transfer hydrogenation over Ru-TsDPEN catalysts supported on siliceous mesocellular foam, Xiaohua Huang and Stephen L. Buchwald
Cancer cells assemble and align gold nanorods conjugated to antibodies to produce highly enhanced, sharp, and polarized surface Raman spectra: A potential cancer diagnostic marker, Xiaohua Huang, Ivan H. El-Sayed, Wei Qian, and Mostafa A. El-Sayed
Gold nanoparticles: Interesting optical properties and recent applications in cancer diagnostics and therapy, Xiaohua Huang, Prashant K. Jain, Ivan H. El-Sayed, and Mostafa A. El-Sayed
The potential use of the enhanced nonlinear properties of gold nanospheres in photothermal cancer therapy, Xiaohua Huang, Wei Qian, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Communications: Appearing, disappearing, and reappearing fumed silica nanoparticles: Tapping-mode AFM evidence in a condensation cured polydimethylsiloxane hybrid elastomer, Shinsuke Inagi, Tomoki Ogoshi, Junpei Miyake, Massimo Bertolucci, Tomoko Fujiwara, Giancarlo Galli, Emo Chiellini, and Yoshiki Chujo
Review of some interesting surface plasmon resonance-enhanced properties of noble metal nanoparticles and their applications to biosystems, Prashant K. Jain, Xiaohua Huang, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Hydrodynamic interaction in polymer solutions simulated with dissipative particle dynamics, Wenhua Jiang, Jianhua Huang, Yongmei Wang, and Mohamed Laradji
Catalytic synthesis of arylisocyanates from nitroaromatics. A computational study, Abul B. Kazi, Thomas R. Cundari, Eduard Baba, Nathan J. DeYonker, Adriana Dinescu, and Lloyd Spaine
Pressure driven flow of polymer solutions in nanoscale slit pores, Jaime A. Millan, Wenhua Jiang, Mohamed Laradji, and Yongmei Wang
Sphingosine 1-phosphate pKa and binding constants: Intramolecular and intermolecular influences, Mor M. Naor, Michelle D. Walker, James R. Van Brocklyn, Gabor Tigyi, and Abby L. Parrill
Peptide-conjugated gold nanorods for nuclear targeting, Adegboyega K. Oyelere, Po C. Chen, Xiaohua Huang, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Kinetic and crystallographic studies of a redesigned manganese-binding site in cytochrome c peroxidase, Thomas D. Pfister, Amir Y. Mirarefi, Alan J. Gengenbach, Xuan Zhao, Connor Danstrom, Nicole Conatser, Yi Gui Gao, and Howard Robinson
Peptide design and structural characterization of a GPCR loop mimetic, Truc Chi T. Pham, Richard W. Kriwacki, and Abby L. Parrill
Measurement of sodium ion concentration in undiluted urine with cation-selective polymeric membrane electrodes after the removal of interfering compounds, Feyisayo Phillips, Kim Kaczor, Neel Gandhi, Bradford D. Pendley, Robert K. Danish, Michael R. Neuman, Blanka Tóth, and Viola Horváth
A palladium-catalyzed regiospecific synthesis of N-aryl benzimidazoles, Mitchell Lee Taylor, Anthony Gregory Giacalone, Kristopher Daniel Amrhein, Raymond Edward Wilson, Yongmei Wang, and Xiaohua Huang
Ultrafast chelation dynamics of model photoswitches: Cyclopentadienyl manganese and arene chromium tricarbonyl derivatives with pendant sulfides, Tung T. To, Charles B. Duke, Theodore J. Burkey, and Edwin J. Heilweil
Solvent and structural effects on ultrafast chelation dynamics of arene chromium tricarbonyl sulfide derivatives, Tung T. To, Edwin J. Heilweil, Charles B. Duke, and Theodore J. Burkey
Dependence of the critical adsorption point on surface and sequence disorders for self-avoiding walks interacting with a planar surface, Jesse D. Ziebarth, Yongmei Wang, Alexey Polotsky, and Mengbo Luo
Submissions from 2006
Theoretical study of the Ar-, Kr-, and Xe-CH 4, -CF 4 intermolecular potential-energy surfaces, William A. Alexander and Diego Troya
Carba analogs of cyclic phosphatidic acid are selective inhibitors of autotaxin and cancer cell invasion and metastasis, Daniel L. Baker, Yuko Fujiwara, Kathryn R. Pigg, Ryoko Tsukahara, Susumu Kobayashi, Hiromu Murofushi, Ayako Uchiyama, Kimiko Murakami-Murofushi, Eunjin Koh, Russell W. Bandle, Hoe-Sup Byun, Robert Bittman, Dominic Fan, Mandi Murph, Gordon B. Mills, and Gabor Tigyi
Simple, single step potential difference measurement for the determination of the ultimate detection limit of ion selective electrodes, Róbert Bereczki, Boglárka Takács, Róbert E. Gyurcsányi, Klára Tóth, Géza Nagy, Jan Langmaier, and Ernö Lindner
How to assess the limits of ion-selective electrodes: Method for the determination of the ultimate span, response range, and selectivity coefficients of neutral carrier-based cation selective electrodes, Róbert Bereczki, Boglárka Takács, Jan Langmaier, Matthew Neely, Róbert E. Gyurcsányi, Klára Tóth, Géza Nagy, and Erno Lindner
Synthesis and characterization of 2,6-bis-hydrazinopyridine, and its conversion to 2,6-bis-pyrazolylpyridines, Kimberly A. Brien, Charles M. Garner, and Kevin G. Pinney
On-line monitoring of trihalomethane concentrations in drinking water distribution systems using capillary membrane sampling-gas chromatography, Michael A. Brown and Gary L. Emmert
On-line monitoring of trihalomethane concentrations in drinking water distribution systems using capillary membrane sampling-gas chromatography, Michael A. Brown and Gary L. Emmert
Theoretical study of the effect of surface density on the dynamics of Ar + alkanethiolate self-assembled monolayer collisions, B. Scott Day, John R. Morris, William A. Alexander, and Diego Troya
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods, Nathan J. DeYonker, Thomas R. Cundari, and Angela K. Wilson
Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline, Nathan J. DeYonker, Thomas R. Cundari, Angela K. Wilson, Chanchaldeep Amika Sood, and David H. Magers
The correlation-consistent composite approach: Application to the G3/99 test set, Nathan J. DeYonker, Tom Grimes, Scott Yockel, Adriana Dinescu, Benjamin Mintz, Thomas R. Cundari, and Angela K. Wilson
[η6-2-Benzoyl-2-(1,2-dihydropyridin-2-ylidene)acetonitrile] tricarbonylchromium(0), Charles B. Duke, Charles Ross, and Theodore J. Burkey
Synthesis and pharmacological evaluation of second-generation phosphatidic acid derivatives as lysophosphatidic acid receptor ligands, Gangadhar G. Durgam, Ryoko Tsukahara, Natalia Makarova, Michelle D. Walker, Yuko Fujiwara, Kathryn R. Pigg, Daniel L. Baker, and Vineet M. Sardar
Selective laser photo-thermal therapy of epithelial carcinoma using anti-EGFR antibody conjugated gold nanoparticles, Ivan H. El-Sayed, Xiaohua Huang, and Mostafa A. El-Sayed
Supported capillary membrane sampling-gas chromatography on a valve with a pulsed discharge photoionization detector, Gary L. Emmert, Michael A. Brown, Zhaohui Liao, Gang Cao, and Chris Duty
Significantly improved method for the pd-catalyzed coupling of phenols with aryl halides: Understanding ligand effects, Marco Fioroni and Nathan J. DeYonker
Thermo-sensitive gels: Biodegradable hydrogels from enantiomeric copolymers of poly(lactide) and polyethylene glycol, Tomoko Fujiwara and Yoshiharu Kimura
The fragmentation of polyfluorinated benzylic alcohols: the first observation of pentafluorophenyl anion as a good leaving group, Charles M. Garner and Henry C. Fisher
Identification of Darmstoff analogs as selective agonists and antagonists of lysophosphatidic acid receptors, Veeresa Gududuru, Kui Zeng, Ryoko Tsukahara, Natalia Makarova, Yuko Fujiwara, Kathryn R. Pigg, Daniel L. Baker, and Gabor Tigyi
Multispectral imaging of ion transport in neutral carrier-based cation-selective membranes, Robert E. Gyurcsányi and Ernõ Lindner
Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: Assessment of the correlation consistent composite approach (ccCA), Dustin S. Ho, Nathan J. DeYonker, Angela K. Wilson, and Thomas R. Cundari
Flow control by smart nanofluidic channels: A dissipative particle dynamics simulation, Jianhua Huang, Yongmei Wang, and Mohamed Laradji
Cancer cell imaging and photothermal therapy in the near-infrared region by using gold nanorods, Xiaohua Huang, Ivan H. El-Sayed, Wei Qian, and Mostafa A. El-Sayed
Determination of the minimum temperature required for selective photothermal destruction of cancer cells with the use of immunotargeted gold nanoparticles, Xiaohua Huang, Prashant K. Jain, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Molecular dynamic simulations of the n-terminal receiver domain of ntrc reveal intrinsic conformational flexibility in the inactive state, Xiaohua Hu and Yongmei Wang
Reactions of a Ru(II) phenyl complex with substrates that possess C-N or C-O multiple bonds: C-C bond formation, N-H bond cleavage, and decarbonylation reactions, John P. Lee, Karl A. Pittard, Nathan J. DeYonker, Thomas R. Cundari, T. Brent Gunnoe, and Jeffrey L. Petersen
Synthesis of photoactivatable analogues of lysophosphatidic acid and covalent labeling of plasma proteins, Zaiguo Li, Daniel L. Baker, Gabor Tigyi, and Robert Bittman
Synthesis and characterization of a novel, colored lipophilic additive for spectral imaging the transport in ionophore based ion-selective membranes, Ildikó Móczár, Róbert E. Gyurcsányi, Péter Huszthy, Gyula Jágerszki, Klára Tóth, and Erno Lindner
Design, synthesis, and biological evaluation of combretastatin nitrogen-containing derivatives as inhibitors of tubulin assembly and vascular disrupting agents, Keith A. Monk, Rogelio Siles, Mallinath B. Hadimani, Benon E. Mugabe, J. Freeland Ackley, Scott W. Studerus, Klaus Edvardsen, and Mary Lynn Trawick
Regioselective 2-hydroxylation of 17β-estradiol by rat cytochrome P4501B1, Mostafizur Rahman, Carrie Hayes Sutter, Gary L. Emmert, and Thomas R. Sutter
On-line monitoring of μg/L levels of haloacetic acids using ion chromatography with post-column nicotinamide reaction and fluorescence detection, Paul S. Simone, Greg T. Anderson, and Gary L. Emmert
Time-resolved infrared absorption study of cyclopentadienyl manganese tricarbonyl derivatives: Chelation of pendant sulfides in acetonitrile, Tung T. To, Edwin J. Heilweil, and Theodore J. Burkey
Different residues mediate recognition of 1-O-oleyl-lysophosphatidic acid and rosiglitazone in the ligand binding domain of peroxisome proliferator-activated receptor, Tamotsu Tsukahara, Ryoko Tsukahara, Satoshi Yasuda, Natalia Makarova, William J. Valentine, Patrick Allison, Hongbin Yuan, and Daniel L. Baker
Erratum: The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH) (Journal of Chemical Physics (2005) 123 (014313)), Suyun Wang, Ankan Paul, Nathan J. DeYonker, Yukio Yamaguchi, and Henry F. Schaefer
Catalytic reduction of NO to N2O by a designed heme copper center in myoglobin: Implications for the role of metal ions, Xuan Zhao, Natasha Yeung, Brandy S. Russell, Dewain K. Garner, and Yi Lu
Submissions from 2005
Use of tunable ligands allows for intermolecular Pd-catalyzed C-O bond formation, Ryan A. Altman, Alan M. Hyde, Xiaohua Huang, and Stephen L. Buchwald
Crystal structure of 2,6-bis-hydrazinopyridine dihydrate, its tosylate salt and 2,6-bis-(3,5-di-tert-butylpyrazolyl)pyridine, Kimberly A. Brien, Charles M. Garner, Kevin K. Klausmeyer, and Rodney P. Feazell
Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH, Nathan J. Deyonker, Se Li, Yukio Yamaguchi, Henry F. Schaefer, T. Daniel Crawford, Rollin A. King, and Kirk A. Peterson
Surface plasmon resonance scattering and absorption of anti-EGFR antibody conjugated gold nanoparticles in cancer diagnostics: Applications in oral cancer, Ivan H. El-Sayed, Xiaohua Huang, and Mostafa A. El-Sayed
Poly(lactide) swelling and melting behavior in supercritical carbon dioxide and post-venting porous material, Tomoko Fujiwara, Tetsuji Yamaoka, Yoshiharu Kimura, and Kenneth J. Wynne
Identification of residues responsible for ligand recognition and regioisomeric selectivity of lysophosphatidic acid receptors expressed in mammalian cells, Yuko Fujiwara, Vineet Sardar, Akira Tokumura, Daniel Baker, Kimiko Murakami-Murofushi, Abby Parrill, and Gabor Tigyi
An azulene-based discovery experiment: Challenging students to watch for the "false assumption", Charles M. Garner
Measuring the concentrations of drinking water disinfection by-products using capillary membrane sampling-flow injection analysis, Gija Geme, Michael A. Brown, Paul Simone, and Gary L. Emmert
Spectroelectrochemical microscopy: Spatially resolved spectroelectrochemistry of carrier-based ion-selective membranes, Róbert E. Gyurcsányi and Ernö Lindner
The use of surface enhanced absorption, scattering and catalytic properties of gold nanoparticles in some bio - And biomedical applications, Xiaohua Huang, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Gold nanoparticles: Catalyst for the oxidation of NADH to NAD+, Xiaohua Huang, Ivan H. El-Sayed, Xiaobing Yi, and Mostafa A. El-Sayed
Ultraviolet protection using intensity-dependent spectral shift in bacteriorhodopsin, Yuhua Huang, Jie Fu, David J. Hagan, Shin Tson Wu, Xiaohua Huang, and Mostafa A. El-Sayed
Sphingosine 1-phosphate analogue recognition and selectivity at S1P 4 within the endothelial differentiation gene family of receptors, Yuichi Inagaki, Trucchi T. Pham, Yuko Fujiwara, Takayuki Kohno, Daniel A. Osborne, Yasuyuki Igarashi, Gabor Tigyi, and Abby L. Parrill
Retention behaviors of block copolymers in liquid chromatography at the critical condition, Wenhua Jiang, Shazia Khan, and Yongmei Wang
S1P1-selective in vivo-active agonists from high-throughput screening: Off-the-shelf chemical probes of receptor interactions, signaling, and fate, Euijung Jo, M. Germana Sanna, Pedro J. Gonzalez-Cabrera, Shobha Thangada, Gabor Tigyi, Daniel A. Osborne, Timothy Hla, and Abby L. Parrill
The extremely flat torsional potential energy surface of oxalyl chloride, Sunghwan Kim, Steven E. Wheeler, Nathan J. Deyonker, and Henry F. Schaefer
Detrimental changes in the composition of hydrogen ion-selective electrode and optode membranes, Jan Langmaier and Erno Lindner
Polyurethanes containing oxetane-derived poly(2,2-substituted-1, 3-propylene oxide) soft blocks: Copolymer effect on wetting behavior, Umit Makal, Tomoko Fujiwara, Robert S. Cooke, and Kenneth J. Wynne
Properties and reactivity of chlorovinylcobalamin and vinylcobalamin and their implications for vitamin B12-catalyzed reductive dechlorination of chlorinated alkenes, Kevin M. McCauley, Derek A. Pratt, Scott R. Wilson, Justin Shey, Theodore J. Burkey, and Wilfred A. Van Der Donk
Structure of a hydrogel generated by stereo-complexation of PLLA/PDLA : Effect of combination of block copolymers with different types, Junko Nakano, Tomoko Fujiwara, Masatoshi Miyamoto, Yoshiharu Kimura, and Iwao Teraoka
Structural characteristics of lysophosphatidic acid biological targets, A. L. Parrill
Role of heme types in heme-copper oxidases: Effects of replacing a heme b with a heme o mimic in an engineered heme-copper center in myoglobin, Ningyan Wang, Xuan Zhao, and Yi Lu
The ground and two lowest-lying singlet excited electronic states of copper hydroxide (C uOH), Suyun Wang, Ankan Paul, Nathan J. Deyonker, Yukio Yamaguchi, and Henry F. Schaefer
Comparison of tRNA motions in the free and ribosomal bound structures, Yongmei Wang and Robert L. Jernigan
Cluster analysis and three-dimensional QSAR studies of HIV-1 integrase inhibitors, Hongbin Yuan and Abby Parrill
Redox-dependent structural changes in an engineered heme-copper center in myoglobin: Insights into chloride binding to CUB in heme copper oxidases, Xuan Zhao, Mark J. Nilges, and Yi Lu
Effects of metal ions in the CuB center on the redox properties of heme in heme-copper oxidases: Spectroelectrochemical studies of an engineered heme-copper center in myoglobin, Xuan Zhao, Natasha Yeung, Zhilin Wang, Zijian Guo, and Yi Lu
The adsorption and partitioning of self-avoiding walk polymer chains into pores from a bulk theta solution, Jesse Ziebarth, Scott Orelli, and Yongmei Wang
Submissions from 2004
Piezoelectric chemical sensors (IUPAC Technical Report), Richard P. Buck, Ernö Lindner, Wlodzimierz Kutner, and György Inzelt
Low-lying electronic states of FeNC and FeCN: A theoretical journey into isomerization and quartet/sextet competition, Nathan J. DeYonker, Yukio Yamaguchi, Wesley D. Allen, Chaeho Pak, Henry F. Schaefer, and Kirk A. Peterson
Measuring trihalomethane concentrations in water using supported capillary membrane sampling-gas chromatography, Gary L. Emmert, Gang Cao, Chris Duty, and Woody Wolcott
Contrasting nanoscale surface morphologies of polyurethanes containing polyoxetane soft blocks with random and block segmer sequences, Tomoko Fujiwara and Kenneth J. Wynne
Microfabricated ISEs: Critical comparison of inherently conducting polymer and hydrogel based inner contacts, Róbert E. Gyurcsányi, Neeraja Rangisetty, Sarah Clifton, Bradford D. Pendley, and Erno Lindner
A single amino acid determines preference between phospholipids and reveals length restriction for activation of the S1P4 receptor, Gill Holdsworth, Daniel A. Osborne, Truc Chi Thi Pham, James I. Fells, Gillian Hutchinson, Graeme Milligan, and Abby L. Parrill
Thermodynamics and partitioning of homopolymers into a slit-A grand canonical Monte Carlo simulation study, Wenhua Jiang and Yongmei Wang
Functional dissection and molecular characterization of calcium-sensitive actin-capping and actin-depolymerizing sites in villin, Narendra Kumar, Alok Tomar, Abby L. Parrill, and Seema Khurana
Protein adsorption to planar electrochemical sensors and sensor materials, Caroline Lim, Steven Slack, Stefan Ufer, and Erno Lindner
