Submissions from 2012
Molecular organization of polylactides immobilized on a flat surface: Observation of single crystal arrays of homochiral and stereocomplexed polylactides, Hajime Nakajima, Maho Nakajima, Tomoko Fujiwara, Chan Woo Lee, Takashi Aoki, and Yoshiharu Kimura
Incorporating a completely renormalized coupled cluster approach into a composite method for thermodynamic properties and reaction paths, Sean A. Nedd, Nathan J. DeYonker, Angela K. Wilson, Piotr Piecuch, and Mark S. Gordon
Sodium periodate as a primary oxidant for water-oxidation catalysts, Alexander R. Parent, Timothy P. Brewster, Wendy De Wolf, Robert H. Crabtree, and Gary W. Brudvig
Comparative modeling of lipid receptors, Abby L. Parrill
Structure of the first sphingosine 1-phosphate receptor, Abby L. Parrill, Santiago Lima, and Sarah Spiegel
JCE classroom activity #113: An interlocking building block activity in writing formulas of ionic compounds, Kristie R. Ruddick and Abby L. Parrill
Introductory molecular orbital theory: An honors general chemistry computational lab as implemented using three-dimensional modeling software, Kristie R. Ruddick, Abby L. Parrill, and Richard L. Petersen
Multiple cholesterol recognition/interaction amino acid consensus (CRAC) motifs in cytosolic C tail of Slo1 subunit determine cholesterol sensitivity of Ca2+- and voltage-gated K+ (BK) channels, Aditya K. Singh, Jacob McMillan, Anna N. Bukiya, Brittany Burton, Abby L. Parrill, and Alex M. Dopico
Electrocatalytic and photocatalytic hydrogen production in aqueous solution by a molecular cobalt complex, Wangkheimayum Marjit Singh, Teera Baine, Shotaro Kudo, Shiliang Tian, Xuan Anh N. Ma, Hongyu Zhou, Nathan J. Deyonker, and Truc Chi Pham
Electrocatalytic and photocatalytic hydrogen production in aqueous solution by a molecular cobalt complex, Wangkheimayum Marjit Singh, Teera Baine, Shotaro Kudo, Shiliang Tian, Xuan Anh N. Ma, Hongyu Zhou, Nathan J. Deyonker, and Truc Chi Pham
Hydrogen production coupled to hydrocarbon oxygenation from photocatalytic water splitting, Wangkheimayum Marjit Singh, Derek Pegram, Haifeng Duan, Diganta Kalita, Paul Simone, Gary L. Emmert, and Xuan Zhao
Synthesis of new chiral pyrylium salts and their phosphinine and pyridine derivatives, Nelson A. Van Der Velde, Holland T. Korbitz, and Charles M. Garner
Mechanism of aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes: A systematic comparison DFT study, Hanlu Wang, Nathan J. Deyonker, Hui Gao, Liangnian Ji, Cunyuan Zhao, and Zong Wan Mao
Aquation and dimerization of osmium(ii) anticancer complexes: A density functional theory study, Hanlu Wang, Nathan J. De Yonker, Hui Gao, Caiping Tan, Xiting Zhang, Liangnian Ji, Cunyuan Zhao, and Zong Wan Mao
Erratum: Aquation and dimerization of osmium(II) anticancer complexes: A density functional theory study (RSC Advances (2012) 2 DOI: 10.1039/c1ra00604e), Hanlu Wang, Nathan J. De Yonker, Hui Gao, Caiping Tan, Xiting Zhang, Liangnian Ji, Cunyuan Zhao, and Zong Wan Mao
Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: A density functional theory study, Hanlu Wang, Nathan J. DeYonker, Xiting Zhang, Cunyuan Zhao, Liangnian Ji, and Zong Wan Mao
Synthesis, characterization, and solvent-independent photochromism of spironaphthooxazine dimers, Davita L. Watkins and Tomoko Fujiwara
Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes, Brent R. Wilson, Nathan J. Deyonker, and Angela K. Wilson
Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behavior, Bin Wu, Wei Ren Chen, Takeshi Egami, Xin Li, Yun Liu, Yongmei Wang, Changwoo Do, and Lionel Porcar
Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation, Bin Wu, Boutheïna Kerkeni, Takeshi Egami, Changwoo Do, Yun Liu, Yongmei Wang, Lionel Porcar, and Kunlun Hong
A polyurethane surface modifier: Contrasting amphiphilic and contraphilic surfaces driven by block and random soft blocks having trifluoroethoxymethyl and PEG side chains, Wei Zhang, Tomoko Fujiwara, Håmeyra Taşkent, Ying Zheng, Kennard Brunson, Lara Gamble, and Kenneth J. Wynne
Synthesis, air stability, photobleaching, and DFT modeling of blue light emitting platinum CCC-N-heterocyclic carbene pincer complexes, Xiaofei Zhang, Ashley M. Wright, Nathan J. Deyonker, T. Keith Hollis, Nathan I. Hammer, Charles Edwin Webster, and Edward J. Valente
Multicompartment micellar aggregates of linear ABC amphiphiles in solvents selective for the C block: A Monte Carlo simulation, Yutian Zhu, Haizhou Yu, Yongmei Wang, Jie Cui, Weixin Kong, and Wei Jiang
Submissions from 2011
Theoretical study of the dynamics of collisions between HCl and ω-hydroxylated alkanethiol self-assembled monolayers, William A. Alexander and Diego Troya
The phospholipase A 1 activity of lysophospholipase A-I links platelet activation to LPA production during blood coagulation, Alyssa L. Bolen, Anjaparavanda P. Naren, Sunitha Yarlagadda, Sarka Beranova-Giorgianni, Li Chen, Derek Norman, Daniel L. Baker, and Meng M. Rowland
An iridium(IV) species, [Cp*Ir(NHC)Cl]+, related to a water-oxidation catalyst, Timothy P. Brewster, James D. Blakemore, Nathan D. Schley, Christopher D. Incarvito, Nilay Hazari, Gary W. Brudvig, and Robert H. Crabtree
Thiocyanate linkage isomerism in a ruthenium polypyridyl complex, Timothy P. Brewster, Wendu Ding, Nathan D. Schley, Nilay Hazari, Victor S. Batista, and Robert H. Crabtree
The steroid interaction site in transmembrane domain 2 of the large conductance, voltage- and calcium-gated potassium (BK) channel accessory β1 subunit, Anna N. Bukiya, Aditya K. Singh, Abby L. Parrill, and Alejandro M. Dopico
Beating cancer in multiple ways using nanogold, Erik C. Dreaden, Megan A. Mac key, Xiaohua Huang, Bin Kang, and Mostafa A. El-Sayed
Regiospecific synthesis of 2,6-bis-indazol-1-ylpyridines from 2,6-bis-hydrazinopyridine, Nathan C. Duncan and Charles M. Garner
A simple and inexpensive kit for measuring total trihalomethanes and total haloacetic acids in drinking water, Gary L. Emmert, Yin Yee Choo, Meggan L. Larsen, Christina M. Henson, Aaron W. Brown, and Paul S. Simone
Investigating the presence of HAAs and THMs in sodium hypochlorite feedstocks, Gary L. Emmert, Christina M. Henson, Aaron W. Brown, and Paul S. Simone
Discovery and hit-to-lead optimization of non-ATP competitive MK2 (MAPKAPK2) inhibitors, Joseph M. Fox, Xiaohua Huang, André Chieffi, and Stephen L. Buchwald
Dinuclear Zn(II) complex catalyzed phosphodiester cleavage proceeds via a concerted mechanism: A density functional theory study, Hui Gao, Zhuofeng Ke, Nathan J. Deyonker, Juping Wang, Huiying Xu, Zong Wan Mao, David Lee Phillips, and Cunyuan Zhao
Bond energies, reaction volumes, and kinetics for σ- And π-complexes of Mo(CO)5L, Shannon M. Gittermann, Roger G. Letterman, Tianjie Jiao, Ging Long Leu, Nathan J. Deyonker, Charles Edwin Webster, and Theodore J. Burkey
Benzyl and naphthalene methylphosphonic acid inhibitors of autotaxin with anti-invasive and anti-metastatic activity, Renuka Gupte, Renukadevi Patil, Jianxiong Liu, Yaohong Wang, Sue C. Lee, Yuko Fujiwara, James Fells, and Alyssa L. Bolen
Engineering femtosecond organometallic chemistry: Photochemistry and dynamics of ultrafast chelation of cyclopentadienylmanganese tricarbonyl derivatives with pendant benzenecarbonyl and pyridinecarbonyl groups, Edwin J. Heilweil, Jermaine O. Johnson, Karen L. Mosley, Philippe P. Lubet, Charles Edwin Webster, and Theodore J. Burkey
A reexamination of active and passive tumor targeting by using rod-shaped gold nanocrystals and covalently conjugated peptide ligands, Xiaohua Huang, Xianghong Peng, Yiqing Wang, Yuxiang Wang, Dong M. Shin, Mostafa A. El-Sayed, and Shuming Nie
Photocatalytic oxidation of hydrocarbons in water by Ruthenium complexes, Diganta Kalita, Bhasker Radaram, Brandon Brooks, Pooja Priyanka Kannam, and Xuan Zhao
Electrochemical quantification of 2,6-diisopropylphenol (propofol), Jan Langmaier, Fernando Garay, Francine Kivlehan, Edward Chaum, and Erno Lindner
A pseudopotential-based composite method: The relativistic pseudopotential correlation consistent composite approach for molecules containing 4d transition metals (Y-Cd), Marie L. Laury, Nathan J. Deyonker, Wanyi Jiang, and Angela K. Wilson
Reaction dynamics of ozone with unsaturated organic surfaces: Energy exchange, accomodation, and direct reactions, Jessica W. Lu, Larry R. Fiegland, Erin D. Davis, William A. Alexander, Alec Wagner, Richard Gandour, and John R. Morris
Initial reaction probability and dynamics of ozone collisions with a vinyl-terminated self-assembled monolayer, Jessica W. Lu, Larry R. Fiegland, Erin Durke Davis, William A. Alexander, Alec Wagner, Richard D. Gandour, and John R. Morris
Characterization of ethylene-propylene copolymers with high-temperature gradient adsorption liquid chromatography and CRYSTAF, Tibor MacKo, Robert Brüll, Yongmei Wang, Baudilio Coto, and Inmaculada Suarez
Ligand-based autotaxin pharmacophore models reflect structure-based docking results, Catrina D. Mize, Ashley M. Abbott, Samantha B. Gacasan, Abby L. Parrill, and Daniel L. Baker
Synthesis of silyl-terminated polylactides for controlled surface immobilization of polylactide macromolecular chains, Hajime Nakajima, Tomoko Fujiwara, Chan Woo Lee, and Yoshiharu Kimura
Lysophosphatidic acid receptor agonists and antagonists (WO2010051053), Abby L. Parrill
GPCR conformations: Implications for rational drug design, Abby L. Parrill and Debra L. Bautista
Computational identification and experimental characterization of substrate binding determinants of nucleotide pyrophosphatase/phosphodiesterase 7, Abby L. Parrill, Irene W. Wanjala, Truc Pham, and Daniel L. Baker
Water oxidation by mononuclear ruthenium complexes with TPA-based ligands, Bhasker Radaram, Jeffrey A. Ivie, Wangkheimayum Marjit Singh, Rafal M. Grudzien, Joseph H. Reibenspies, Charles Edwin Webster, and Xuan Zhao
Analysis of haloacetic acids in drinking water using post-column reaction-ion chromatography with on-line internal standardization, Patricia L. Ranaivo, Christina M. Henson, Paul S. Simone, and Gary L. Emmert
Ligand displacement from TpMn(CO)2L complexes: A large rate enhancement in comparison to the CpMn(CO)2L analogues, Bert H.G. Swennenhuis, Ross Poland, Nathan J. DeYonker, Charles Edwin Webster, Donald J. Darensbourg, and Ashfaq A. Bengali
FTY720 (gilenya) phosphate selectivity of sphingosine 1-phosphate receptor subtype 1 (S1P 1) G protein-coupled receptor requires motifs in intracellular loop 1 and transmembrane domain, William J. Valentine, Virginia I. Godwin, Daniel A. Osborne, Jianxiong Liu, Yuko Fujiwara, James Van Brocklyn, Robert Bittman, and Abby L. Parrill
Multiscale molecular modeling and rational design of polymer based gene delivery vectors., Yongmei Wang and Jesse Ziebarth
The correlation Consistent composite Approach: The spin contamination effect on an MP2-based composite methodology, T. Gavin Williams, Nathan J. DeYonker, Bryan S. Ho, and Angela K. Wilson
Dependence of critical condition in liquid chromatography on the pore size of column substrates, Yutian Zhu, Jesse D. Ziebarth, and Yongmei Wang
Submissions from 2010
Steric control of coordination geometry in titanium-lmido complexes of n,n-bis(arylimino)acenaphthylene ligands, Kensha Marie Clark, Joseph W. Ziller, and Alan F. Heyduk
Three-coordinate terminal imidoiron(III) complexes: Structure, spectroscopy, and mechanism of formation, Ryan E. Cowley, Nathan J. Deyonker, Nathan A. Eckert, Thomas R. Cundari, Serena Debeer, Eckhard Bill, Xavier Ottenwaelder, and Christine Flaschenriem
Self-assembling methoxypoly(ethylene glycol)-b-poly(carbonate-co-l-lactide) block copolymers for drug delivery, Michael Danquah, Tomoko Fujiwara, and Ram I. Mahato
Nanocapsules with "invisible" walls, Sergey A. Dergunov, Beata Miksa, Bill Ganus, Ernö Lindner, and Eugene Pinkhassik
Tricarbon-yl(2-methyl-2-η6-phenyl-1,3-dioxolane)chromium(0), Charles B. Duke, Charles R. Ross, and Theodore J. Burkey
2D binary QSAR modeling of LPA3 receptor antagonism, James I. Fells, Ryoko Tsukahara, Jianxiong Liu, Gabor Tigyi, and Abby L. Parrill
Surface plasmon resonance aided electrochemical immunosensor for CK-MB determination in undiluted serum samples, Fernando Garay, Greggory Kisiel, Aiping Fang, and Erno Lindner
Synthesis and pharmacological evaluation of the stereoisomers of 3-carba cyclic-phosphatidic acid, Renuka Gupte, Anjaih Siddam, Yan Lu, Wei Li, Yuko Fujiwara, Nattapon Panupinthu, Truc Chi Pham, and Daniel L. Baker
Pyridine carboxamides: Potent palm site inhibitors of HCV NS5B polymerase, Michele C. Harris, Xiaohua Huang, and Stephen L. Buchwald
Optimization of a pipemidic acid autotaxin inhibitor, Adrienne B. Hoeglund, Heidi E. Bostic, Angela L. Howard, Irene W. Wanjala, Michael D. Best, Daniel L. Baker, and Abby L. Parrill
Characterization of non-lipid autotaxin inhibitors, Adrienne B. Hoeglund, Angela L. Howard, Irene W. Wanjala, Truc Chi T. Pham, Abby L. Parrill, and Daniel L. Baker
Applications of gold nanorods for cancer imaging and photothermal therapy., Xiaohua Huang, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Fluorescent Quenching Gold Nanoparticles: Potential Biomedical Applications, Xiaohua Huang, Ivan H. El-Sayed, and Mostafa A. El-Sayed
Gold nanoparticles: Optical properties and implementations in cancer diagnosis and photothermal therapy, Xiaohua Huang and Mostafa A. El-Sayed
Comparative study of photothermolysis of cancer cells with nuclear-targeted or cytoplasm-targeted gold nanospheres: Continuous wave or pulsed lasers, Xiaohua Huang, Bin Kang, Wei Qian, Megan A. Mackey, Po C. Chen, Adegboyega K. Oyelere, Ivan H. El-Sayed, and Mostafa A. El-Sayed
A reexamination of active and passive tumor targeting by using rod-shaped gold nanocrystals and covalently conjugated peptide ligands, Xiaohua Huang, Xianghong Peng, Yiqing Wang, Yuxiang Wang, Dong M. Shin, Mostafa A. El-Sayed, and Shuming Nie
Erratum: Reversible luminescent reaction of amines with copper(I) cyanide (Chemical Communications (2010) 46 (2861-2863) DOI: 10.1039/c002351e), Amanda N. Ley, Lars E. Dunaway, Timothy P. Brewster, Matthew D. Dembo, T. David Harris, François Baril-Robert, Xiaobo Li, and Howard H. Patterson
Reversible luminescent reaction of amines with copper(i) cyanide, Amanda N. Ley, Lars E. Dunaway, Timothy P. Brewster, Matthew D. Dembo, T. David Harris, Franois Baril-Robert, Xiaobo Li, and Howard H. Patterson
Transport of star-branched polymers in nanoscale pipe channels simulated with dissipative particle dynamics simulation, Ziqi Li, Yajie Li, Yongmei Wang, Zhaoyan Sun, and Lijia An
Role of copper ion in regulating ligand binding in a myoglobin-based cytochrome c oxidase model, Changyuan Lu, Xuan Zhao, Yi Lu, Denis L. Rousseau, and Syun Ru Yeh
Gas-surface energy exchange and thermal accommodation of CO2 and Ar in collisions with methyl, hydroxyl, and perfluorinated self-assembled monolayers, Jessica W. Lu, William A. Alexander, and John R. Morris
A review on the development of liquid chromatography systems for polyolefins, Tibor MacKo, Robert Brüll, Yutian Zhu, and Yongmei Wang
Pharmacophore development and application toward the identification of novel, small-molecule autotaxin inhibitors, E. Jeffrey North, Angela L. Howard, Irene W. Wanjala, Truc Chi T. Pham, Daniel L. Baker, and Abby L. Parrill
Autotaxin inhibitors: A perspective on initial medicinal chemistry efforts, Abby L. Parrill and Daniel L. Baker
Effects of competition on selective adsorption of heteropolymers onto heterogeneous surfaces, Bhumin Patel, Jesse D. Ziebarth, and Yongmei Wang
GPRC6A mediates the non-genomic effects of steroids, Min Pi, Abby L. Parrill, and L. Darryl Quarles
Dark-field light scattering imaging of living cancer cell component from birth through division using bioconjugated gold nanoprobes, Wei Qian, Xiaohua Huang, Bin Kang, and Mostafa A. El-Sayed
Self-limiting robust surface-grafted organic nanofilms, L. Todd Banner, Samuel Tekobo, Fernando Garay, Benjamin T. Clayton, Zachary P. Thomas, Ernö Lindner, Andrew G. Richter, and Eugene Pinkhassik
Phospholipase D2-dependent inhibition of the nuclear hormone receptor PPARγ by cyclic phosphatidic acid, Tamotsu Tsukahara, Ryoko Tsukahara, Yuko Fujiwara, Junming Yue, Yunhui Cheng, Huazhang Guo, Alyssa Bolen, and Chunxiang Zhang
(S)-FTY720-Vinylphosphonate, an analogue of the immunosuppressive agent FTY720, is a pan-antagonist of sphingosine 1-phosphate GPCR signaling and inhibits autotaxin activity, William J. Valentine, Gyöngyi N. Kiss, Jianxiong Liu, Shuyu E, Mari Gotoh, Kimiko Murakami-Murofushi, Truc Chi Pham, and Daniel L. Baker
Partitioning of star branched polymers into pores at three chromatography conditions, Yongmei Wang, Aaron Masur, Yutian Zhu, and Jesse Ziebarth
How well can one separate copolymers according to both chemical compositions and sequence distributions?, Yutian Zhu, Jesse Ziebarth, Tibor Macko, and Yongmei Wang
Understanding the protonation behavior of linear polyethylenimine in solutions through Monte Carlo simulations, Jesse D. Ziebarth and Yongmei Wang
Coarse-grained molecular dynamics simulations of DNA condensation by block copolymer and formation of core-corona structures, Jesse Ziebarth and Yongmei Wang
Interpretation of chronopotentiometric transients of ion-selective membranes with two transition times, Justin M. Zook, Sándor Bodor, Róbert E. Gyurcsányi, and Erno Lindner
Submissions from 2009
Chronopotentiometric method for the assessment of ionophore diffusion coefficients in solvent polymeric membranes (Journal of Solid State Electrochemistry DOI: 10.1007/s10008-008-0614-3), Donatus A. Agbaglo, Qianyi Cheng, Ryan C. Fortenberry, John F. Stanton, and Nathan J. Deyonker
Experimental and theoretical study of CO collisions with CH3- and CF3-terminated self-assembled monolayers, William A. Alexander, John R. Morris, and Diego Troya
Theoretical study of the stereodynamics of CO collisions with CH 3- and CF 3-terminated alkanethiolate self-assembled monolayers'a, William A. Alexander, John R. Morris, and Diego Troya
Photoluminescence of 1-D copper(l) cyanide chains: A theoretical description, Craig A. Bayse, Timothy P. Brewster, and Robert D. Pike
Synthesis of the first C2-asymmetric phosphinine and its pyrylium precursor, Jason R. Bell, Andreas Franken, and Charles M. Garner
Gold nanoparticles surface plasmon field effects on the proton pump process of the bacteriorhodopsin photosynthesis, Arianna Biesso, Wei Qian, Xiaohua Huang, and Mostafa A. El-Sayed
Chronopotentiometric method for the assessment of ionophore diffusion coefficients in solvent polymeric membranes, Sándor Bodor, Justin M. Zook, Erno Lindner, Klára Tóth, and Róbert E. Gyurcsányi
The Correlation Consistent Composite Approach (ccCA): Efficient and Pan-Periodic Kinetics and Thermodynamics, Naga P.D. Boppana, Robyn A. Snow, Paul S. Simone, Gary L. Emmert, and Michael A. Brown
Redox activation of alkene ligands in platinum complexes with non-innocent ligands, Julie L. Boyer, Thomas R. Cundari, Nathan J. Deyonker, Thomas B. Rauchfuss, and Scott R. Wilson
