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 PHYS Joel Bowman  Wednesday, September 11, 2013 

Poster Session
Physical Chemistry Poster Session - EVE Session
Organizers: Joel Bowman
Duration: 6:00 pm - 9:00 pm
 Pub #Presentation Title
 340Toluene formation under single collision conditions
Beni B Dangi, Dorian S. N. Parker, Ralf I Kaiser, Adeel Jamal, Alexander M Mebel.
 341Photophysical properties of a planar, PtOEP, and a nonplanar, PtOETPP, porphyrin in solution and doped films
Fotis Nifiatis, Weijie Su, Joy E. Haley, Jonathan E. Slagle, Thomas M. Cooper.
 342Quantum control of atom-ion collision
 343Comparison between three Cluster Expansion fitting methods
Laura Herder
 344Substituent effects on pyridinium ring stacking interactions in the solid state
Michael T Ruggiero, Timothy M Korter.
 346Influence of molecular crowders on diffusion-limited chemical reactions
Changsun Eun, Peter M Kekenes-Huskey, J Andrew McCammon.
 347Phosphate groups as reporters of the onset of DNA hydration
Danyal J Floisand, Steve A Corcelli.
 348Utilizing terahertz spectroscopy in the evaluation of London dispersion forces in cyclic and acyclic dipeptides
Thomas R Juliano, Timothy M Korter.
 349Tetrapositive metal ion in the gas phase: Th4+ coordinated by neutral tridentate ligands
Yu Gong, Han-Shi Hu, Guoxin Tian, Linfeng Rao, Jun Li, John K. Gibson.
 350Photophysical studies of porphyrin-perylene bisimide dyad used in dye sensitized solar cells: Theoretical and experimental studies
Krishanthi C Weerasinghe, Xueqin Zhou, Dongzhi Liu, Jianfeng Guo, Tianyang Wang, Wei Li, Lichang Wang.
 351Hydrogen production in the radiolysis of aromatic and aliphatic ionic liquids
Jay A LaVerne, Suraj Dev Prakash Dhiman.
 352Dissociative electron attachment studies using a new optimized crossed molecular beam⁄low–energy electron experimental chamber
M. Michele Dawley, Sylwia Ptasinska.
 353Reactions of 1,3-disilacyclobutane in the gas-phase and on the hot wire in catalytic chemical vapor deposition
Ismail Badran, Yujun J Shi.
 354Theoretical study on the adsorption mechanism of methanethiol molecule on gold cluster
Hongjun Zhang, Quanzhan Xu, Penghang Qi.
 355Non-ideal gas heat capacity of nitrogen atoms
Louis Biolsi
 356Viewing cation exchange nanoparticle by nanoparticle
Aaron L. Routzahn, Prashant K. Jain.
 357Ab-initio study of XBO (X = H, F, Cl, and Br) species in interstellar space
Rabia Syed, Sujata Guha.
 358Theoretical applications of sum frequency generation: Determining molecular orientation of complicated systems
Philip A Weiss, Lasse Jensen.
 359Hole transfer dynamics of Sb2S3 solar cells
Jeffrey A Christians, Prashant V Kamat.
 360Photophysical studies in a noncovalently linked zinc N-confused porphyrin dimer-perylenediimide triad
Jojo Joseph, Rashid Altamimi, David A Modarelli, Rajendra Acharya.
 362Formation of alkyl phosphonic acids using phosphine ices
Andrew M. Turner, Ralf I. Kaiser, Remwilyn Dayuha.
 363Experiment and mathematical modeling of the ozone membrane reactor for treatment of EDCs in water
Hung Lai Ho, Wai Kit Chan, Siu Ming Kwan, King Lun Yeung.
 364Raman studies of model compounds and proteins using deuterium labeled histidine residues
Matthew G Romei, Casey H Londergan.
 365Site-specific conformational distributions in calmodulin revealed by cyanylated cysteine infrared probe groups
Kanika Ramchandani, Casey H Londergan.
 366Exploring vibrational characteristics of polycyclic aromatic hydrocarbons in solution
Jenée D Cyran, Amber T Krummel.
 367Development of instrumentation for the fast kinetic analysis of single-walled carbon nanotube chemical reactions
Leonard M. Breindel, Rakan F. Ashour, Ryan Capasse, Mikhail Solomonik, John-David R. Rocha.
 368High-resolution laser-induced fluorescence spectroscopy of ethoxy, isopropoxy and cyclohexoxy: Rotational and fine structure of molecules in nearly degenerate electronic states
Jinjun Liu, Dmitry Melnik, Terry A Miller.
 369Solid-solid phase transition in ammonium chloride confined to nanopores
Reza Farasat, Benjamin Yancey, Sergey Vyazovkin.
 370Developing and testing a model for loading salts from solutions into nanopores
Reza Farasat, Benjamin Yancey, Sergey Vyazovkin.
 371Ionic liquids for CO2 capture: Computational modeling of the reactive gas/liquid interface
Lindsay R Baxter, Daniel M Chipman, Steven A Corcelli.
 372Perpetual oscillatory motion in an isothermal mesoscopic system: Applications to nanotechnology
Ross A Quick, Abhishek Singharoy, Peter Ortoleva.
 373Resonance Raman spectroscopy studies of poly(3-hexylthiophene) systems
Jian Gao, John Grey, So-Jung Park, Amanda Kamps.
 374Piezoelectric effects of applied electric fields on hydrogen-bond interactions: First-principles electronic structure investigation of weak electrostatic interactions
Keith A Werling, Geoffrey R Hutchison, Daniel S Lambrecht.
 376Ultrafast carrier dynamics in defect sites of individual CdSxSe1-x nanobelts by femtosecond Kerr-gated microscopy
Jolie Blake, Lars Gundlach.
 377Modeling physical conditions of photon dominated regions in the interstellar medium
Zachary J Butler, Donghui Quan.
 378Laboratory investigation of pure and mixed ices of astrochemical relevance via THz and IR spectroscopy
Marco A Allodi, Sergio Ioppolo, Brett A McGuire, Matthew J Kelley, Geoffrey A Blake.
 379ToF-SIMS: A versatile method for zeolite structure detection
Wei Han, Felicia F. Budihardjo, King Lun Yeung, Wai Kwong Ching, Lu-Tao Weng.
 380Insights into binding specificity, promiscuity, and mechanisms of modular domain: Lock-and-key, induced-fit and population-shift mode
Yu-ming Mindy Huang, Chia-en A Chang.
 382Preparation of chemically activated CF3SH, CFCl2SH, and CF2ClSH followed by unimolecular elimination reactions of HF and HCl forming X2C=S, X is F, Cl
Samuel M. Rossabi, Kylie C. Smith, Mary Kate Tucker, George L. Heard, Bert E Holmes.
 383Metal nanoparticle affected photoinduced heterogeneous electron transfer
Luxia Wang, Volkhard May.
 384Qualitative criteria correctly predict targeted energy transfer in solution
Shervin Fatehi, Keith V. Lawler, Paul S. Nerenberg, John Katsoudas, Christopher A. Kalnmals, Kamil Bober, Nicholas R. Shattuck, Dhara D. Shah, Kamari M. Patrick, Michaela S. Healton, Gregory C. Dallinger, John A. Terschak, Carlo U. Segre, David Prendergast, Craig P. Schwartz.
 385Simulating field-gradient effects in surface-enhanced Raman spectroscopy
Dhabih V Chulhai, Lasse Jensen.
 386Dynamical and optical properties of gold nanoplates
Todd A Major, Mary S Devadas, Shun S Lo, Gregory V Hartland.
 387Unimolecular rate constant and threshold energy for 1,2-HCl elimination from activated CF3CH2CCl3
Martha A. Turpin, Maeghan E. McGreal, George L. Heard, Bert E. Holmes.
 388Chemical modeling of tholins in Titan's atmosphere
Walter L Para, Donghui Quan.
 389Solid state trimerization of sodium dicyanamide confined to nanopores
Benjamin J Yancey, Sergey Vyazovkin.
 390Time-dependent chemical modeling of interstellar nitrogen bearing organic molecules
Allison L Durr, Donghui Quan.
 391Effect of additional amino acids on the conformation of a short peptide
Robert A Fozkos, Jessica A Thomas.
 393Rainbow CdSe- graphene oxide assembly: Size dependent electron transfer and enhanced light energy conversion
Sachidananda Krishnamurthy, Prashant Kamat.
 394Near-edge X-ray absorption fine structure spectroscopy study of nitrogen incorporation in chemically and thermally reduced graphene oxide
Robert V Dennis, Brian J Shultz, Cherno Jaye, Xi Wang, Daniel A Fischer, Alexander N Cartwright, Sarbajit Banerjee.
 395Quantitative description of Kondo effect using Dynamical Mean Field Theory
Yao Li, Dominika Zgid.
 397Terahertz time-domain spectroscopy of complex organic molecules in astrophysically-relevant ices
Brett A McGuire, Sergio Ioppolo, Marco A Allodi, Matthew J Kelley, Geoffrey A Blake.
 398Computational analysis of modifications to SWCNT-dispersing peptides
Triet S. Nguyen, Udayana Ranathunga, Anton Klimenko, Gregg R Dieckmann, Steven O. Nielsen, John A. Parkhill.
 400Electric field affects on water through Raman spectroscopy
James M Marr, J. Daniel Gezelter, Zachary D. Schultz.
 401Molecular dynamics simulations of the ice 1h/water interface
Patrick B. Louden
 402Molecular dynamics simulations of the surface reconstructions of Pt(557) an Au(557) under exposure to CO
Joseph R. Michalka, Patrick W. McIntyre, J. Daniel Gezelter.
 403Simulating surface-enhanced Raman scattering with a discrete interaction model/quantum mechanical method
Justin E Moore, Seth M Morton, Lasse Jensen.
 404Energy transfer pathways in macromolecules and supramolecular assemblies
Yuriy V. Sereda, John M. Espinosa-Duran, Peter J. Ortoleva.
 405Harnessing solvated electrons for chemical reductions: Computational elucidation of the mechanism of dinitrogen reduction under ambient aqueous conditions
Jeffrey R. Christianson, Di Zhu, Robert J. Hamers, J. R. Schmidt.
 406Study of structural and mechanical properties of Brome Mosaic Virus using atomic force microscopy
Cheng Zeng, Bogdan Dragnea.
 407Spectroscopic exploration of the structure-function relationship of geometry on intramolecular charge transfer in cross-conjugated molecules
Courtney M Olson, Nicole M Dickson.
 408Can a ring substituent sterically block a rotating ligand? Rotational dynamics and geometries of substituted pyridine-sulfur dioxide complexes
John W Keller
 409Comparison of peptide fragments in the normal and ΔF508 cystic fibrosis transmembrane regulator using molecular dynamics and density functional theory
Yu Yin Ngai, Jeremy Merrill, Jessica A. Thomas.
 410High-symmetry carbon cages: Structures and energetics
Roderick M. Macrae, Jeremy Vates.
 411Amino acid methyl ester chiral ionic liquids: A concentration study
Chris J Brown, Todd A Hopkins.
 412Effects of various linker moieties in porphyrin polymers for use in organic photovoltaic devices: A computational investigation
Zachary L Dunn, Morgan A Hammer, Ashley C Ernst, Benjamin J Topham, Trilisa M Perrine.
 413Substituent effects on the band gap and donor ability of porphyrin-based systems for polymeric OPV applications: A computational analysis
Morgan A. Hammer, Zachary L. Dunn, Benjamin J. Topham, Trilisa M. Perrine.
 414Molecular orbitals and transport properties of porphyrin derivatives for molecular electronics: A computational study
Benjamin J Topham, Zachary L Dunn, Morgan A Hammer, Trilisa M Perrine.
 415Microwave spectroscopic investigation of hydrogen bonding networks in guaiacol and its van der Waals complexes
Ranil M Gurusinghe, Ashley Fox, Michael J Tubergen.
 416Experimental and computational investigation of CH3CHFCH2Cl: An examination of the effect of an electron-donating group on the F-Cl interchange unimolecular reaction
Corey E. McClintock, Kylie C. Smith, George L. Heard, Bert E. Holmes.
 417Photoelectron imaging of O2 and O​4​− complexed with isoprene and ethanol
Jennifer E. Mann, Caroline C. Jarrold.
 418Quantum mechanical studies of tetraradical formations involving a double Bergman cyclization
Jeffrey B Schriber, Carol A Parish.
 419Electron transfer dynamics of a water oxidation catalyst photoanode
Nannan Han, John Fielden, Ye Yang, Xu Xiang, Djamaladdin G Musaev, Craig L Hill, Tianquan Lian.
 420Methanol reactivity with small molybdenum and tungsten oxide cluster anions
Sarah E. Waller, Caroline Chick Jarrold.
 421VSFG spectra of surfactants with amino acid head groups and lipids at aqueous interfaces
Mark R Watry, Teresa L Tarbuck, Stephen Wilson, Randi Yeager, Joseph Radzialowski.
 422Interaction models for higher-order charge multipoles in molecular dynamics simulation
Madan Lamichhane, J. Daniel Gezelter, Kathie E. Newman.
 423Ion pair association among room-temperature ionic liquid ions in aqueous solutions
Harsha V. R. Annapureddy, Liem X. Dang.
 424Effects of Hofmeister anions on the partition of caffeine between organic-aqueous phases
Bradley A. Rogers, Yanjie Zhang.
 425Charge carrier transport and interfacial transfer in QD solid electrodes
Ye Yang, Tianquan Lian.
 426Molecular dynamics analysis of the HIV-1 protease enzyme
David R Stevens, Rebecca Stansbury, Carol Parish.
 428Towards determining the structures of Angiomotin coiled-coil homology domains
Ilse Jimenez-Segovia, Millicent A Firestone, Horia Petrache, Thomas D Hurley, Clark D Wells, Ann C Kimble-Hill.
 429Emission lifetimes of metal polypyridine compounds in polyelectrolyte multilayer thin films
Peter K Walhout, Kelsey S Boes.
 430Dynamics of photo-excited charge carriers in Co3O4 with implications for a rectifying heterojunction and direct photocatalytic activity in water oxidation
Hoang Doan, Matthias Waegele, Tanja Cuk.
 431Halogen bonding of group 14 halomethanes: Strength and sensitivity to the coordination environment
Tianxiang Liu, Kelling J. Donald.
 433Comparison of microcanonical and canonical temperatures in paramagnetic spin lattices and other two-level systems
Calley N. Eads, Joe D. Masthburn, Harry B. Fannin, Mark B. Masthay.
 434DNA G-quadruplex binding of naphthalene diimide derived potential anticancer drugs: A computational study
Samantha Silvent, Gary Prato, Massimiliano Lamberto, Dmytro Kosenkov.
 435Synthesis and mass spectrometric analysis of gold nanoparticles
Michael J Enright, Giorgia Ori, Richard W Vachet, Vincent M Rotello.
 436Preparation and single-crystal structure of lead oxide nanoclusters in zeolite Y, |Pb2+5.5(Pb4O4(Pb2+0.67Pb4+0.33)4)6|[Si117Al75O384]-FAU
Sung Man Seo, Hu Sik Kim, Young Hun Kim, Jeong Jin Kim, Woo Taik Lim.
 438Effect of crowding on the electrostatics of protein interaction
Helena W Qi, Mala L Radhakrishnan.
 439Modulating detergent micelle fluidity for membrane protein structural studies
Tomihiro Ono, Ryan C Oliver, Linda Columbus.
 440Conformational and quantum mechanical investigation of novel ladder polymers
Idil Cazimoglu, John Mancini, Carol Parish, Martel Zeldin.
 441Higher-order nonlinearity of refractive index
Maryam Tarazkar, Dmitri A. Romanov, Robert J. Levis.
 442Basis set dependence of frozen density embedding potentials in coupled cluster theory
Kevin P Hannon
 443NMR studies of interactions and solvation in ionic liquids
Marie F Thomas, Sufia Khatun, Edward W Castner.
 444Volumetric properties for the ethanol + heptane at high pressures
Héctor S. Zamora-López, Luis A. Galicia-Luna, Octavio Elizalde-Solis.
 445Ab initio studies of formyl radical formation from the reaction of ground state oxygen atoms with a series of alkynes
Robert Quandt, Ben Dilday.
 446High level quantum mechanical studies of carbenes HCXH (X=O, S, Se)
Jean M. Standard
 447Water reactivity with group 6 transition metal-oxide clusters: A combined experimental and theoretical investigation
Manisha Ray, Caroline Chick Jarrold, Krishnan Raghavachari.
 448Computational studies of the reaction of oxygen atom with alkenes and alkynes
Benjamin J. Dilday, Jean M. Standard.
 449Optical properties and advanced bioimaging applications of copper-indium-chalcogenide quantum dots at the ensemble and single particle level
Gopa Mandal, Colin D. Heyes.
 450Role of surface morphology on SERS of core-shell systems
Debrina Jana, Jie He, Laura Sagle.
 452Matrix isolation study of the ozonolysis of 1,3- and 1,4-cyclohexadiene
Laura F Pinelo, Anna D Gudmundsdottir, Bruce S Ault.
 454Infrared spectra of HBeSH and HBeSBeH prepared in reaction of laser ablated beryllium atoms with hydrogen sulfide
qiang wang
 455HNO binding in leghemoglobin
Yuwei Yang, Yong Zhang.
 456DFT/QTAIM analysis of the effect of late transition metal doping on methane selectivity in Fischer-Tropsch catalysis
Peter C Psarras, David W Ball.
 457Nonlinear femtosecond laser induced scanning tunneling microscopy
Shirshendu Dey, Daniel Mirell, Alejandro Rodriguez Perez, Joonhee Lee, Ara Apkarian.
 458Molecular dynamics studies of ionotropic glutamate receptors
Stephen N Holmes, Carol A Parish, Lisa Gentile.
 459Theoretical studies of lanthanides
Rebecca J Weber, George Schoendorff, Angela K. Wilson.
 460Probing electrical and mechanical properties of nanoscale materials using atomic force microscopy
Thilini P Rupasinghe, Alexei V Tivanski.
 461Insights into the structure of water under sub- and supercritical conditions
Timothy W. Marin, Ireneusz Janik.
 462Thermal imaging microscopy detecting hot spot generation in energetic materials by weak energies
Ming-Wei Chen, Sizhu You, Kenneth S. Suslick, Dana D. Dlott.
 463Long lived electronic coherence in solution probed through intrapulse stimulated emission upconversion spectroscopy
Arkaprabha Konar, Vadim V Lozovoy, Marcos Dantus.
 465Site-specific orientation of an α-helical peptide ovispirin-1 from isotope labeled SFG spectroscopy
Bei Ding, Zhan Chen.
 466Synthesis and characterization of different forms of α-, β-, and γ-MnO2: Determination of catalytic activity
Sathish kumar Lageshetty, Kevin D Ausman, Baskar Nammalwar, Richard A Bunce.
 467Study of proton transfer in Escherichia coli photolyase
Meng Zhang, Zheyun Liu, Jiang Li, Lijuan Wang, Dongping Zhong.
 468Oxidative stress alters non-covalent interactions in β-structures
Mandy C Green, Lyudmila V Slipchenko, Joseph S Francisco.
 469Condensed-phase chemistry with the Effective Fragment Potential method
Lyudmila V. Slipchenko
 470Solid-state NMR study of small peptides on goldnanopartilces
ichhuk karki, Terry Gullion.
 471Reverse-engineering the node problem in quantum trajectory simulations
Thomas J Murray, Jeremy B Maddox.
 472Molecular dynamics studies of ionotropic glutamate receptors
Stephen Holmes, Carol Parish, Lisa Gentile.
 473Two-photon absorption and optical properties of chromophores in aqueous solutions
David Sukwon Chung, Judy Sulki Lee, Sung-Jae Chung.
 474Investigation of energy and charge transfer between well-defined semiconductor and metal nanoparticles
Noah O. Masika, Liyana A. Wajira Ariyadasa, Carline Dugue, Sherine O. Obare.
 476Spectroscopic investigation of photoinduced charge transfer processes in dye sensitized solar cell materials
Bill Pandit, Tulashi Luitel, Venkat Kalyan, Dustin Cummings, Frank Zamborini, Thad Druffel, Mahendra Sunkara, Jinjun Liu.
 477Influence of surface chemistry on electron transfer at the CdSe-TiO2 interface
Douglas A Hines, Prashant V Kamat.
 478Photoinduced charge transfer from zinc protoporphyrin IX peptides to single-walled carbon nanotubes
Lenore Kubie, Todd D. Krauss, Kara L. Bren.
 479Understanding structural interactions between poly(3-hexylthiophene) and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer complexes
Jian Gao, John Grey, Hua Guo, Yongle Li, Adam Moule, John Roehling.
 480Predictive computational methods for charge transfer in organic optoelectronic materials
Heidi Phillips, Shaohui Zheng, Eitan Geva, Barry Dunietz.
 481Probing energy transport in biomimetic photosynthetic antenna with ultrafast spectroscopy
Yan Wan, Libai Huang.
 483Detection of a charge-separated catalyst precursor state in a linked photosensitizer-catalyst assembly
Anusree Mukherjee, Oleksandr Kokhan, Jier Huang, David M Tiede, Lin X Chen, Karen L Mulfort.
 484Interfacial surface modification of photoanodes at molecular level for chemically stable dye-sensitized solar cells
Tulashi Luitel, Bill Pandit, Dustin R. Cummins, Jinjun Liu, Francis P. Zamborini.
 485Influence of two atoms change of the molecular sensitizers on dye regeneration in dye-sensitized solar cells
Ke Hu, Kiyoshi C.D. Robson, Gerald J Meyer, Curtis P Berlinguette.
 486Comparative analysis of the electronic structures of RuO2+ and OsO2+ using the spin-orbit configuration interaction method
Jeffrey L. Tilson, Walter C. Ermler.
 487Correlating charge dynamics and crystallinity in organic solar cells based on low-band-gap polymers
Zhi Guo, Doyun Lee, Hongyan Shi, Haifeng Gao, Tengfei Luo, Libai Huang.
 488Intramolecular charge transfer and excited state processes in donor-bridge-acceptor compounds with paired linearly conjugated or cross-conjugated pathways
Nicole M Dickson, Wade C.W. Leu, C. Scott Hartley.
 490Vibronic coupling in asymmetric multichromophores: Application to tricyclophane
Ben Nebgen, Lyudmila Slipchenko.
 491Enhanced strong-field multiple ionization in the vicinity of S1/S0 conical intersection in 1,3-cyclohexadiene
Vladimir Petrovic, Sebastian Schorb, Jaehee Kim, James White, James Cryan, James M. Glownia, Lucas Zipp, Douglas Broege, Shungo Miyabe, Hongli Tao, Todd Martinez, Philip Bucksbaum.
 492VIS/NIR transient absorption spectroscopy of conjugated polymer crystals
Adam J Wise, Michael D Barnes.
 494Effects of silane treatment on charge transport and recombination of dye-sensitized solar cells based on donor-pi-acceptor organic dyes
Xiaoxu Wang, Zhengtao Zhu.
 496Design and synthesis of small organic linkers for the fabrication of nanoparticle assemblies
Cheng-Kang Mai, Guillermo C Bazan.
 497Towards shot noise limited detection of single 10nm Au nanoparticles using spatial modulation spectroscopy
Mary Sajini Devadas, Todd A. Major, Zhongming Li, Matthew Catenacci, Gregory V. Hartland.
 498Studying the excited state dynamics of nanowires, one at a time
Shun S Lo, Hong Y Shi, Todd A Major, Nattasamon Petchsang, Libai Huang, Masaru K Kuno, Gregory V Hartland.
 499Localized to long-range conductivity in polyaniline/magnetite nanocomposites followed by dielectric relaxation spectroscopy
Ana C. V. Araújo, Rodrigo J. Oliviera, Severino Alves Jr., Walter M. Azevedo.
 500Stability of nanostructured materials designed for catalytic conversion of biorenewables into commodity chemicals
Sherine O. Obare, Noah O. Masika, Liyana A. Wajira Ariyadasa, Clara P. Adams, Setare Tahmasebi Nick.
 501Ion affinity for hydrophobic molecular interfaces
Blake Rankin, Dor Ben-Amotz.
 502Towards an accurate water potential: Parametrization of a combined GEM/AMOEBA model
Oleg N Starovoytov, Robert Duke, G Andrés Cisneros.
 505Towards charge characterization of Na and Cl ions in ground and excited states in aqueous electrolytes
Bernhard Sellner, Shawn M Kathmann, Marat Valiev.
 506Partitioning ion hydration free energies to incorporate quantum chemical sampling
Travis Pollard, Thomas L Beck.
 507Static dielectric constant and infrared (below 1000 cm-1) spectrum for ice Ih: The effects of proton disorder and polarizability
Liang Shi, Samuel E. P. Drews, James L. Skinner.
 508Study of the interactions within binary systems of CN-based ionic liquids with water or ethanol through molecular dynamics simulations
Marta L.S. Batista, José R.B Gomes, João A.P. Coutinho.
 509Neglect of water in binding equilibria: Why binding “constants” aren't constant with changing reactant concentration
Daryl K Eggers, Brian M Castellano.
 510Low-temperature isomers of the (H2O)6 and (D2O)6 clusters as predicted by q-TIP4P/F, TTM3-F, WHBB, and HBB2-pol potentials
Volodymyr Babin, Francesco Paesani.
 511Structure and dissociation of strong acids in bulk and at the air-water interface
Marcel D Baer, Gregory K Schenter, John L Fulton, Christopher J Mundy.
 512Ultrafast broadband infrared spectroscopy of neat and isotopically dilute water
Luigi De Marco, Krupa Ramasesha, Aritra Mandal, Martin Thämer, Andrei Tokmakoff.
 513Control of concentration polarization in forward osmosis processes by membrane vibration
Ye Yuan, Tian Zhang.
 514Effects of ions on aqueous nitrile solutions
Kathryn A. Perrine, Marijke H. C. Van Spyk, Alexandria M. Margarella, Hendrik Bluhm, Bernd Winter, Manfred Faubel, John C. Hemminger.
 515Solvation of tert-butyl alcohol in water: How mixed is the mixture?
Alena Moon, Michael Hands, Lyudmila Slipchenko.
 517Femtosecond conical intersection dynamics tryptophan in proteins and validation of slowdown of hydration layer dynamics
Jin Yang, Luyuan Zhang, Lijuan Wang, Dongping Zhong.
 518Explicitly correlated atomic orbital basis methods and their place in the future of quantum chemistry
David S Hollman, Edward F Valeev, Henry F Schaefer.
 519Molecules in motion: Proton transfer rates from quantum-classical path integral calculations
Thomas C Allen, Nancy Makri.
 521Efficient quantum dynamics: Iterative Monte Carlo on a direct product space with fast time propagation
Peter L Walters, Nancy Makri.
 522Quantum-classical path integral with solvent-driven reference propagators
Tuseeta Banerjee, Nancy Makri.
 523Towards high-performance computation of response properties of large systems: Using the TiledArray framework for one-electron theories
Drew Lewis, Justus Calvin, Edward F Valeev.
 524High-performance implementation of local many-body methods using the TiledArray framework
Fabijan Pavosevic, Justus Calvin, Edward F Valeev.
 525Spatial distribution of organics toward the high-mass young stellar object - NGC7538 IRS9
Mavis D Boamah, Karin Oberg, Edith C Fayolle, Robin T Garrod, Claudia Cyganowski, Floris van der Tak.
 526Theoretical study of formation routes and dimerization of methanimine and implications for the aerosols formation in the upper atmosphere of Titan
Marzio Rosi, Stefano Falcinelli, Nadia Balucani, Piergiorgio Casavecchia, Dimitrios Skouteris.
 527Reactions of atomic oxygen with unsaturated hydrocarbons in planetary atmospheres
Nadia Balucani, Piergiorgio Casavecchia, Stefano Falcinelli, Francesca Leonori, Domenico Stranges.
 528Irradiated benzene ice provides clues to meteoritic organic chemistry
Michael P Callahan, Perry A Gerakines, Mildred G Martin, Zan Peeters, Reggie L Hudson.
 529Are the carriers of the UIE bands aromatic or aliphatic? Gas phase infrared spectroscopy of polycyclic aromatic hydrocarbons (PAHs) and of their monomethyl derivatives
Rainer Glaser, Xuejuan Yang, Aigen Li, Jianxin Zhong.
 530Photochemical dynamics on excited states in ethylene cation
Baptiste Y Joalland, Toshifumi Mori, Todd J Martinez, Arthur G Suits.
 531Investigation of photochemistry of PAHs at the air-water interface: QM/EFP study
Pradeep Kumar Gurunathan, Lyudmila V Slipchenko.
 533Cellular interactions of carbon nanodots at the nanoscale
Ashwinkumar A Bhirde, Albert Jin, Alioscka A. Sousa, Ramiro Iglesias-Bartolome, Candice N. Thompson, Silvio J Gutkind, Richard D Leapman, Ya-Ping Sun, Xiaoyuan Chen.
 534Charge separation dynamics in photocatalytic semiconductor-Pt nanorod heterostructures
Kaifeng Wu, Haiming Zhu, Tianquan Lian.
 535Real time and label-free detection of cellular response to targeted therapy using quartz crystal microbalance with dissipation monitoring
Bhaskara V. Chikkaveeraiah, Ashwinkumar Bhirde, Albert Jin, Xiaoyuan Chen.