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X-ORIGINAL-URL:https://phys-acs.org
X-WR-CALDESC:Events for ACS Technical Division
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TZID:UTC
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DTSTART:20200101T000000
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BEGIN:VEVENT
DTSTART;TZID=UTC:20210910T150000
DTEND;TZID=UTC:20210910T170000
DTSTAMP:20260415T013420
CREATED:20210501T205335Z
LAST-MODIFIED:20210822T213015Z
UID:4706-1631286000-1631293200@phys-acs.org
SUMMARY:Water-Air Interfaces – Natural Reaction Environments
DESCRIPTION:Veronica Vaida\nProfessor\nDepartment of Chemistry\nUniversity of Colorado Boulder\n2020 Recipient of the ACS Irving Langmuir Award in Chemical Physics \nRegister in advance for Zoom Link:\nhttps://zoom.us/webinar/register/WN_miiDiBTtRg-YTJ2DO9QJww\nYouTube live: Click here
URL:https://phys-acs.org/event/water-air-interfaces-natural-reaction-environments/
LOCATION:ACS PHYS Webinar – Virtual Seminar Series\, United States
CATEGORIES:Webinar
ORGANIZER;CN="Phasetech":MAILTO:contact@phasetechspectroscopy.com
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20210825T190000
DTEND;TZID=UTC:20210825T210000
DTSTAMP:20260415T013420
CREATED:20210818T182153Z
LAST-MODIFIED:20210818T183053Z
UID:5286-1629918000-1629925200@phys-acs.org
SUMMARY:ACS Fall 2021 - PHYS Virtual Poster Session
DESCRIPTION:C. David Sherrill\, Organizer and Presider\nRow 6\n\n• Quantifying dimethyl sulfoxide uptake in single crystalline ice using\nATR-FTIR spectroscopy. P.K. Viswanathan\, J.D. Cyran\, C. Checinski \n• Time-resolved infrared spectroscopy of CN-substituted [FeFe]-\nHydrogenase model species. A. Meyers\, C.J. Stromberg\, E.J. Heilweil \n• Ketenes in the pyrolysis of oxygenated hydrocarbons. K. El-Shazly\,\nE. Sparks\, K. Narkin\, H.N. Legg\, L.R. McCunn \n• Exploring water structure at zwitterionic polymer water interfaces with\nvibrational sum frequency generation spectroscopy. M. Sneha\, L.\nSchardt\, P. Petersen\, A. Rosenhahn \n• Examining carbene formation in ionic media with reactive molecular\ndynamics. J. Stoppelman\, J.G. McDaniel \n• Quantum dynamics of spin chains coupled to dissipative environments.\nR. Dani \n• The photophysical properties of Pt(II) donor bridge acceptor complexes:\nHow the strength of the donor\, and a change from a weak- to a strong-\ncoupling regime affects excited state dynamics. C. Royle\, A. Auty\,\nT. Cheng\, H. Carson\, D. Chekulaev\, J.A. Weinstein\, P. Scattergood\,\nP. Elliott\, I. Sazanovich\, A.J. Meijer\, M. Towrie \n• Developing automated tools to facilitate assignment of microwave\nspectra of complex mixtures: Three intensity-correlation methods\napplied to mixed 1\,1-difluoroethylene-CO2 clusters. H.L. Fino\,\nR.A. Peebles\, S.A. Peebles\, C.T. West\, B.H. Pate \n• Processing SH3 domain binding NMR data with python.\nA.J. Adkins\, E.J. Stollar\, M. Latham\, K. Ball \n• Quantum control of particles at matter surface outside of the domain.\nQ. Wang \n• Simulation of duplex DNA containing internally labeled Cy3 dimers.\nM.I. Sorour\, K.A. Kistler\, D. Heussman\, A.H. Marcus\, S. Matsika \n• Adsorption of tyrosine and glutamic acid to the chiral (101) face of\nquartz (SiO2): An XPS study. K. Stelmach\, C.A. Dukes\, R.T. Garrod \n• Mechanisms of internal conversion in the GFP chromophore derivatives\nwith remarkable solvatochromism. D. Farkhutdinova\,\nA.V. Bochenkova \n• Coronene-pyrene hybrid two-dimensional nanosheets with\nsuperhydrophobicity and electrical conductivity. A. J S\, P. Edamana \n• Molecular dynamics simulation of atomic interactions in the\nvancomycin binding site. O. Olademehin\, S. Kim\, K.L. Shuford \n• Development of a force field for electrolyte at the solid electrolyte\ninterphase: Implementation of a genetic algorithm for force-matching.\nJ.R. Pinca\, R. Jorn \n•  Curvature effects on electron transmission in buckled semiconducting\ngraphene nanoribbons. J. Zhang\, E. Fahrenthold \n• New insights into the fundamental vibrational dynamics of Pt(II) donor-\nbridge-acceptor complexes with ultrafast 2DIR spectroscopy.\nJ.D. Shipp\, A. Auty\, H. Carson\, A. Sadler\, M. Towrie\, I. Sazanovich\,\nA.J. Meijer\, J.A. Weinstein \n• Mechanochemical preparation and characterization of citric acid\nintercalated layered double hydroxides (CA-LDH) /montmorillonite\nclay (CA-MMT) nanohybrids. D. Gajasinghe\, C. Madhusha\,\nI. Munaweera\, N. Kottegoda \n• Preparation and characterization of antibacterial copper doped activated\ncarbon from coconut coir and its application in removal of hardness and\nfluoride in drinking water. C. Madhusha\, T. Jayasundara\, I.\nMunaweera\, C. Perera\, G. Wijesinghe\, M. Weerasekera\, C.\nSandaruwan\, N. Kottegoda \n• Automatic differentiation in quantum chemistry: Optimization of basis\nfunction\, post-HF\, and quantum computing applications. T. Tamayo\,\nM. Degroote\, A. Aspuru-Guzik \n• Facile approach to synthesize and characterization of cobalt doped\ntitanium dioxide from natural ilmenite to be used as a\nphotocatalytic/antibacterial agent under visible irradiation.\nP. Dissanayake\, C. Madhusha\, I. Munaweera\, N. Kottegoda\,\nS. Deraniyagala\, G. Wijesinghe\, M. Weerasekera \n• Heavy atom free photooxidation of sulfides efficiently sensitized by\namidated alloxazines. H. Guo\, X. Liu \n• Atomistic insights of IrOx water splitting catalyst in electrochemical\nconditions. K. Bhattacharyya \n• Alkynyl dicobalt hexacarbonyl complexes as a platform for\ninvestigating vibrational coherence transfer phenomena.\nJ.H. Meadows\, K.J. Kubarych \n• Differences in heteronuclear relaxation dynamics of dehaloperoxidase-\nhemoglobin isoenzymes A and B. J.M. González-Delgado\,\nP.M. Thompson\, W. Andralojć\, Z. Gdaniec\, S. Franzen \n• Investigation of gas phase kinetics of IO radical with potential biofuels\nusing cavity ring-down spectroscopy and theoretical methodologies.\nK. Mondal\, B. Rajakumar \n• Influence of an Ar atom on the structures\, energetics\, and vibrational\nfrequencies of the water hexamer. M. Clothier\, C.A. Rock\,\nG.S. Tschumper \n• SFG spectroscopy study of the NH vibrational modes at gas/solid and\nsolid/liquid interfaces. B. Sheets\, K.A. Cimatu \n• Dessolving gold in sea water. T. Takami\, K. Oya\, H. Ueda\, K. Aoshika \n• Towards predictive ab initio models of astatine compounds.\nV.T. Casetti\, J. MacLean\, A. Ayoub\, A. Rusakov \n• Carbon dot as a unique fluorescent probe to study the antioxidant\nproperty of CuO nanostructures. D. Samanta\, S. Konar\, A. Pathak \n• Ultrafast solvation dynamics in a series of alkyl nitriles. V.F. Crum\,\nL.M. Kiefer\, K.J. Kubarych \n• Synthesis\, characterization\, kinetics of catalytic activity of Zn/Fe/C\ncomposite systems. M.D. Albaqami\, A.A. Alothman \n• Observing time-resolved photoluminescence dynamics of excitons in\nTMDCs monolayers and hybrid interfaces. J. Chen\, C. Xu \n• Density functional theory and MP2 study of the activation of CO2 by\nboron-mediated catalysis. D.B. Lawson \n• Structural analysis of the Vif-A3F interface. E. Miller\, J. Alcantara\,\nK. Ball \n• Weakly bound electronically excited states in photoinduced electron\nemission from the locked GFP chromophore anion. A.N. Boichenko\,\nA.V. Bochenkova \n• Diradical character vs. stability: Where is the perfect intersection for real\nmaterials? V. Petakova\, M. Nedyalkova\, J. Stoycheva\, A. Tadjer\,\nJ. Romanova \n• Impact of quantum chemical metrics on the machine learning prediction\nof electron density. K.R. Briling\, A. Fabrizio\, C. Corminboeuf \n• Visible and near-IR emission properties of Er doped CsPbCl3 (CPC) and\nCsCdCl3 (CCC) perovskites. C. Thomas\, U. Hommerich\, E. Brown\,\nD. Geddis \n• Precision infrared spectroscopy of ion exchanged perfluorosulfonated\nionomers: A local symmetry approach of exchange site dipole\npolarization. N. Loupe\, N. Nasirova\, K.R. Mathiowetz\, L. Gonzalez\,\nI. Salas\, J.H. Doan\, N. Dimakis\, E.S. Smotkin \n• Effect of intra- and inter-molecular forces on single polymer growth.\nC. Liu \n• Molecular interactions of greasy ions with macromolecules in aqueous\nsolution. U. Ertekin\, H. Okur \n• Planck’s conceptual quantization of time and its application to excited\nhydrogen atom. C. Yu
URL:https://phys-acs.org/event/acs-fall-2021-phys-virtual-poster-session/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210825
DTEND;VALUE=DATE:20210827
DTSTAMP:20260415T013420
CREATED:20210818T013655Z
LAST-MODIFIED:20210818T023841Z
UID:5255-1629849600-1630022399@phys-acs.org
SUMMARY:ACS Fall 2021 - Plasticity of Enzyme in Function: Experiment and Theory Symposium
DESCRIPTION:Organizers: Kwangho Nam\, Guohui Li \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/25 - Wednesday\nWEDNESDAY AFTERNOON \nVZR-42\nProtein Dynamics in Enzyme Design and Evolution\nGerardo A. Cisneros\, Presiding \n4:30. Evolutionary origins of enzymatic specificity and dynamics.\nM. Wolf-Watz \n5:00. Directed evolution of decarboxylase to carboxylation based on\nmutagenesis of amino acid residues in non-catalytic region. S. Xue \n5:30. Harnessing conformational dynamics to engineer new enzymes.\nS.C. Kamerlin \n6:00. How directed and natural evolution helps us understand the\nenzyme design problem: studies with rare event methods.\nS.D. Schwartz \nWEDNESDAY EVENING \nVZR-39\nAllostery in Molecular Recognition\nGiulia Palermo\, Presiding \n7:00. Structural dynamics mediate tandem substrate recognition\nand allostery in a peptide synthetase domain. S. Mishra\, A.\nKancherla\, K. Marincin\, S. Nerli\, N. Sgourakis\, G. Bouvignes\,\nD.P. Dowling\, D. Frueh \n7:30. Molecular recognition by proteins: The dark energy of\nproteins comes to light. J.A. Caro\, A.J. Wand \n8:00. Molecular simulations of SARS-CoV-2 and HIV viral\nparticles. A. Yu\, G.A. Voth \n8:30. Mechanism of tripeptide trimming by γ-secretase.\nA. Bhattarai\, S. Devkota\, H. Do\, J. Wang\, S. Bhattarai\, M.S.\nWolfe\, Y. Miao \n8/26 - Thursday\nTHURSDAY MORNING \nVZR-38\nConformational Plasticity in Enzyme/Protein Function\nMagnus Wolf-Watz\, Presiding \n10:30. Conformational regulation in enzyme design. S. Osuna\,\nM.Á. Maria-Solano\, J. Iglesias-Fernández \n11:00. Coordinated conformational and interaction network\nchanges in regulating activity of α-subunit of tryptophan synthase.\nC. Chang\, D.D. Boehr\, Y. Bosken \n11:30. Catalytic principles from natural enzymes for design of\nsynthetic catalysts. W. Li \n12:00. Computational mutational analysis of two APOBEC3 family\nenzymes. M.A. Hix\, A. Gaba\, S. Suhail\, F. Morcos\, L. Chelico\,\nG.A. Cisneros \nTHURSDAY AFTERNOON (I) \nVZR-34\nProtein Dynamics in Enzyme Mechanisms\nDan T. Major\, Presiding \n2:00. WITHDRAWN \n2:30. Photothermal excitation of a network of coupled motions in\ndihydrofolate reductase accelerates catalysis. R.B. Dyer \n3:00. Using pressure and temperature to probe enzyme plasticity.\nR.W. Penhallurick\, T. Ichiye \n3:30. Elucidating the role of scaffold dynamics in enzyme function\nvia electric field calculations. V. Vaissier \nTHURSDAY AFTERNOON (II) \nVZR-32\nEmerging Approaches for Enzyme Mechanism Study\nToshiko Ichiye\, Presiding \n4:30. Treating backbone flexibility in enzyme active site\ndesign with a backbone-centered neural network statistical\nenergy function. H. Liu\, Y. Chen\, Q. Chen \n5:00. The impression of a non-existing catalytic effect: The\nrole of CotB2 in guiding the complex biosynthesis of\ncyclooctat-9-en-7-ol. K. Raz\, D.T. Major \n5:30. Machine learning assisted free energy simulation of\nsolution: Phase and enzyme reactions. X. Pan\, J. Yang\, Y.\nMei\, K. Nam\, Y. Shao \n6:00. Examining the interplay between enzyme active site\ndynamics and the vibrational properties of bound substrate\nanalogs. T.D. Hill\, H. Lepird\, S. Basnet\, J.A. Hughes\, B.W.\nRightnowar\, D.A. Price\, J. Zhu\, C.J. Brazel\, Z. Du\, C.M.\nRagain\, S.D. Moran \nTHURSDAY EVENING \nVZR-03\nEmerging Approaches for Enzyme Mechanism Study\nYihan Shao\, Presiding \n7:00. Plasticity and function of CRISPR-Cas9: Atomistic scale\nsimulations decrypt the molecular side of the gene editing\nrevolution. G. Palermo \n7:30. Allosteric motions of the CRISPR-Cas9 endonuclease\nprobed by NMR and molecular dynamics. K.W. East\,\nG.P. Lisi \n8:00. Tuning the catalytic activity of the synthetic enzyme\nKE15 with DNA. Y. Zheng\, V. Vaissier
URL:https://phys-acs.org/event/acs-fall-2021-plasticity-of-enzyme-in-function-experiment-and-theory-symposium/
LOCATION:GA
ORGANIZER;CN="ACS":MAILTO:service@acs.org
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210825
DTEND;VALUE=DATE:20210827
DTSTAMP:20260415T013420
CREATED:20210818T003124Z
LAST-MODIFIED:20210818T024032Z
UID:5240-1629849600-1630022399@phys-acs.org
SUMMARY:ACS Fall 2021 - Physical Chemistry Research at Undergraduate Institutions Symposia
DESCRIPTION:Organizers: Carol A. Parish\, Todd Hopkins \nLocation: Georgia World Congress Center B312 – B313a / Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/25 - Wednesday\nWEDNESDAY MORNING (I) \nTodd Hopkins\, Presiding \n8:00. Intermolecular interactions on multiple potential\nenergy surfaces. N.M. Kidwell \n8:30. Structures\, properties\, and reactivity of platinum\ngroup transition metal doped silicon clusters. J.T. Lyon \n8:50. A highly correlated\, multireference study of aromatic\ntetraradicals. D. Sirianni\, C.A. Parish \n9:10. Computational modeling of greenhouse gas\nproduction in hydrofluoroolefin ozonolysis. K.T. Kuwata\,\nC. Martin\, K. Zhang\, Z. Fried \n9:30. Halogen bonding\, solvent effects\, and the decisive\nimpact of polarization on model cases. K. Donald\,\nS.N. Prasad\, K. Wilson \nWEDNESDAY MORNING (II) \nCarol A. Parish\, Presiding \n10:30. The competing excited state proton transfer\nreactions of aminonaphthols. K. Takematsu \n11:00. Revealing ionic liquid solvent microenvironment\nwith C-D infrared labels. S. Dutta \n11:20. Light-harvesting dynamics in photosynthetic\ndiatoms from varied native environments. S.C. Massey\,\nG.A. Cano\, M.A. Buhari\, F.M. Gonzalez\, L.R. Fantz \n11:40. Using chiral deep eutectic solvents to induce\ncircularly polarized luminescence. T. Hopkins \n12:00. How do ions move in liquids? Fundamental physical\nchemistry research at a PUI. A.M. Fleshman\,\nW.J. Hetcher \nWEDNESDAY AFTERNOON (I) \nNathan Kidwell\, Presiding \n2:00. Reactions of neonicotinoid insecticides with hydroxyl\nradicals. M. Varner \n2:30. Detecting explosives\, designing cancer drugs and\nusing machine learning to predict molecular properties.\nC.A. Parish \n2:50. Starting an undergraduate computational chemistry lab\nin a pandemic: Tips\, tricks\, joys\, and sorrows. C.A. Daly \n3:20. Using computational techniques to model G protein-\ncoupled receptors for drug discovery. C.E. Scott \nWEDNESDAY AFTERNOON (II) \nClyde A. Daly\, Presiding \n4:30. Experimental and theoretical study of cyclopentenone\npyrolysis. L.R. McCunn\, K. Narkin\, H. Legg\, T.D. Martin\,\nG. Brown\, C.A. Parish \n5:00. WPTherml: A tool for the design of materials for\nharnessing heat. J.J. Foley\, J.F. Varner \n5:20. Hydration: Dehydration of metal salts for waste heat\nrecovery. T.C. Devore \n5:40. Computational models for activated human MEK1.\nA. Ringer McDonald \n6:00. Local and international collaboration fostering\ncomputational organic materials research at a PUI.\nT. Kowalczyk \n8/26 - Thursday\nTHURSDAY MORNING \nCarol A. Parish\, Presider\nVirtual Zoom Room 41 \n10:30. Formation and evolution of organic aerosol: Role\nof precursor molecular structure. A. Carrasquillo\,\nA. Hallward-Driemeier\, J. Hall\, K. Spence\, J. Heinl \n11:00. Using density functional theory to predict\nphotodegradation products of environmentally\npersistent organic compounds. K.D. Closser\, M.\nAlrawashdeh\, F. Vang\, B. Cha\, V. Raj \n11:20. Efficient description of the multireference nature\nof carbenes: Application of multiconfiguration pair-\ndensity functional theory. A. Sand \n11:40. Controlling selectivity of reactions using external\nelectric fields. T. Lett\, M. MacFarland\, E. Gordon\,\nW.C. Pfalzgraff \n12:00. Spectroscopic models of CO 2 microsolvation:\nBringing data analytics techniques to undergraduate\nphysical chemistry research. R.A. Peebles\, S.A.\nPeebles\, P.B. Kannangara\, H.L. Fino\, M.A. Martinez\,\nT. Ariyaratne\, C.T. West\, B.H. Pate \nTHURSDAY AFTERNOON (I) \nTodd Hopkins\, Presiding\nVirtual Zoom Room 35 \n2:00. Intermolecular interactions and vibrational\nperturbations in 1-ethyl-3-methylimidazolium\nthiocyanate/water mixtures. S.N. Arradondo \n2:30. Insights in computational characterization of\nmetasable states with bound state quantum chemical\nmethods: The role of the coupling of a discrete state with a\npseudo-continuum state in the stabilization method.\nM.F. Falcetta \n2:50. Study of the protein coated gold nano-particles.\nK. Yokoyama \n3:10. Using second harmonic generation to monitor\nadsoprtion of water-soluble peptoids to phospholipid\nmembranes. G.Y. Stokes \nTHURSDAY AFTERNOON (II) \nCarol A. Parish\, Presiding\nVirtual Zoom Room 35 \n4:30. Molecular dynamics simulations of fatty acid binding\nprotein complexes: Computational chemistry at a PUI.\nC.D. Bruce\, P. Koetting\, E. Ellis \n5:00. Molecular simulations of interactions between\ndisordered and folded proteins. A. Ball \n5:30. To probe the binding interactions between two FDA\napproved migraine drugs (Ubrogepant and Rimegepant)\nand calcitonin-gene related peptide receptor (CGRPR)\nusing molecular dynamics simulations. C. Wu \n5:50. Investigation of biflavanoids as amyloid β\naggregation inhibitors in Alzheimer’s disease. B. Miller \nTHURSDAY EVENING (I) \nTodd Hopkins\, Presiding\nVirtual Zoom Room 05 \n7:00. Orientation and partitioning of hydrogen sulfate in\nreverse micelle structures. J. Patterson \n7:30. Sometimes a salty nanoparticle is only “sort of salty”\,\nand sometimes engineers are interested in theoretical\nchemistry. R.Q. Topper \n7:50. Transition from supramolecular to covalent interactions\nin halogen-bonded complexes. S.V. Rosokha \n8:10. XPS study of the control and elucidation of MOF\nsurface chemistry. L.B. Benz\, J.C. Moreton\, J.X. Low\,\nK. Penticoff\, S. Cohen
URL:https://phys-acs.org/event/acs-fall-2021-physical-chemistry-research-at-undergraduate-institutions-symposia/
LOCATION:Georgia World Congress Center\, 285 Andrew Young International Blvd NW\, Atlanta\, GA\, 30313\, United States
ORGANIZER;CN="ACS":MAILTO:service@acs.org
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20210824T190000
DTEND;TZID=UTC:20210824T210000
DTSTAMP:20260415T013420
CREATED:20210818T184036Z
LAST-MODIFIED:20210819T135512Z
UID:5292-1629831600-1629838800@phys-acs.org
SUMMARY:ACS Fall 2021 - PHYS In-Person Poster Session
DESCRIPTION:C. David Sherrill\, Organizer and Presider\nGeorgia World Congress Center: Room B2 Exhibit Hall\n\n• Absorbance and fluorescence spectra of 5-(benzylidene) derivatives of\nthiobarbituric acid. S. Mendigalieva\, T. Schmedake\, N. Barashkov\,\nI. Irgibayeva \n• Boron based surface modification of alcohol terminated fluorescent\nnanodiamonds. E. Uwadiale \n• Driven molecular dynamics simulations of Raman spectra: Vibrations of\nsymmetric molecules. C. Tyler\, J. Dyke\, M. Kaledin \n• Using the water content parameter\, λ\, to understand the vibrational\nspectra of hydrated ionomers and thermoresponsive polymers.\nD.J. Donnelly\, R.N. Cruse\, S. Gao\, N. Dimakis\, E.S. Smotkin \n• “Universal” spectroscopic mapping of CO2 in Ionic Liquids. S.I. Kaiser\,\nC.A. Daly \n• Discrete variable representation frequency calculations of the vibrational\nstretching mode of alkynes. S. Hunsberger\, A.M. Altamimi\, C.A. Daly \n• Multiagent consensus equilibrium in molecular and electronic structure\ndetermination. J. Rong \n• Isolating non-additive solvation effects from explicit solvent simulations.\nA. Lazaric\, V. Pattni\, K. Fuegner\, M. Heyden \n• Investigations into the quantum dynamical nature of water in a\nparahydrogen matrix: Rovibrational perturbations. G. McCarver\,\nR.J. Hinde \n• Chalcogen bonding in graphitic carbon nitride building blocks.\nK.A. French\, T.L. Ellington\, K.L. Shuford \n• Unraveling magnetic physics in monolayer CrI3 using diffusion Monte\nCarlo. D. Staros\, B. M. Rubenstein \n• Probing the electron withdrawing effects in the σ-holes of halogen bond\ndonors. D. Devore\, T.L. Ellington\, K.L. Shuford \n• Probing the electrostatic landscape of phosphorene and\nphosphorene/graphene composites via edge atom passivation for\nadvancements in HER and OER. W. De Alwis\, K.M. Weerawardene\,\nT.L. Ellington\, K.L. Shuford \n• Theoretical investigation of the dependence of the rate of the plasmon-\ncoupled resonance energy transfer on the geometry of the donor\,\nacceptor\, and metal nanoparticles. Y. Jeong\, G.C. Schatz \n• A computational and experimental study of the effects of halogen bonding\ninteractions on the vibrational modes of heptafluoro-2-iodopropane with\nthree azabenzenes. E.C. Lambert\, A. Williams\, N. Hammer \n• Effect of pH in the photosensitized reduction of NO2 adsorbed in humic\nacid films: Daytime formation of HONO\, ClNO\, N2O\, and NOx.\nH.M. Ricker\, A.L. Leonardi\, J.G. Navea \n• Use of coumarin derivatives as activators in the peroxyoxalate system in\norganic and aqueous media. M. Castro \n• Photophysical investigation of zinc and gadolinium metal organic\nframeworks with naphthalene chromophore in various solvent\nenvironments. A. Dorris\, S. Dawood\, H.P. Rathnayake\, N. Hammer \n• Proton abstraction mechanism of the “super” photobase FR0-SB.\nJ. Lahiri\, M. Moemeni\, J. Kline\, S.H. Yuwono\, I. Magoulas\, M. Laboe\,\nJ. Shen\, B. Borhan\, P. Piecuch\, J.E. Jackson\, G. Blanchard\, M. Dantus \n• How spherulites grow. J.L. Rivera-Colon\, C.A. Schmidt\, P. Gilbert \n• Multi-scale modeling of deoxyribonucleic acid (DNA) methylation and a\ncomputational study of orbital interaction\, band gap and binding energies\nassociated with the process. R.N. Gunasinghe\, S. Ward\, B.T. Persaud \n• Structure property relationship in a flexible perylene diimide tetramer\nillustrating singlet exciton fission. A.K. Muthike \n• Investigating the effects of density functional theory (DFT) functionals on\nNO binding to ZPdI active sites in Pd-exchanged/SSZ-13 passive NOx\nadsorbers. B.M. Rahman\, S.P. Solanki\, L. Grabow \n• Evaluating density functionals on Hartee-Fock vs. Kohn-Sham orbitals.\nS. Vuckovic\, S. Song\, E. Sim\, K. Burke \n• Quantum electrodynamical time dependent density functional theory.\nJ. Yang\, Y. Shao \n• Formalin fixation does not arrest protein structural degradation as\nobserved with 2D IR bioimaging. S. Dicke \n• Evidence for an amyloid oligomer across species that correlates with Type\n2 diabetes. C. Fields\, K. Rich\, J. Lomont\, F. Chalyavi\, D.S. Stapleton\,\nS. Simonett\, S. Dicke\, M. Petti\, M. Keller\, A. Attie\, M.T. Zanni \n• Interaction of nickel (II) porphyrin with DNA in aqueous medium.\nM. Quayum\, S. Serniabad\, M. Khan\, R. Islam\, V. Valentina\, P. Tabata\,\nM. Kabir\, A. Habib \n• Kinetics and mechanism of the antioxidant activities of C. olitorius and\nV. amygdalina by spectrophotometric and DFT methods. M.A. Abdul\nRaheem\, O.K. Yusuff\, A.A. Mukadam \n• Spectroscopic analyses of NIR-emissive cyanine and squaraine dyes using\nsteady-state and time-resolved excited-state absorption and fluorescence.\nC. Smith\, N. David\, J.H. Delcamp\, N. Hammer
URL:https://phys-acs.org/event/acs-fall-2021-phys-in-person-poster-session/
LOCATION:Georgia World Congress Center\, 285 Andrew Young International Blvd NW\, Atlanta\, GA\, 30313\, United States
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210824
DTEND;VALUE=DATE:20210825
DTSTAMP:20260415T013420
CREATED:20210818T174847Z
LAST-MODIFIED:20210822T142937Z
UID:5275-1629763200-1629849599@phys-acs.org
SUMMARY:ACS Fall 2021 - PHYS Award Symposia
DESCRIPTION:C. David Sherrill\, Organizer and Presider \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n10:30. Real Time Path Integral Methods For Condensed\nPhase Quantum Dynamics.\nProf. Nancy Makri\, University of Illinois at Urbana-Champaign. \n2021 Award in Theoretical Physical Chemistry\nVirtual Only: Zoom Room 38 \n11:10. Elucidating\, Analyzing\, and Designing\nSpectroscopies: Leveraging Theory and Chemical Intuition\nto Get the Most out of Machine Learning.\nProf. Thomas Markland\, Stanford University\n2021 Early-Career Award in Theoretical Physical Chemistry\nVirtual Only: Zoom Room 38 \n11:50. Auxiliary-Field Quantum Monte Carlo Beyond the\nElectronic Ground State.\nDr. Joonho Lee\, Columbia University\n2021 Young Investigator Award in Physical Chemistry\nVirtual Only: Zoom Room 38 \n2:00. Ultrafast Studies of Metal Nanostructures.\nProf. Gregory Hartland\, University of Notre Dame\n2021 Award in Experimental Physical Chemistry\nVirtual Only: Zoom Room 48 \n2:40. Size Dependence of Liquid-Liquid Phase\nSeparation and Ice Nucleation at Surfaces.\nProf. Miriam Freedman\, Pennsylvania State University\n2021 Early-Career Award in Experimental Physical\nChemistry\nVirtual Only: Zoom Room 48 \n4:30. Advances in Colloidal Magnesium Nanoparticles\nfor Plasmonics.\nProf. Emilie Ringe\, University of Cambridge\n2021 JPC-PHYS Division Lectureship Award (JPC-C)\nVirtual Only: Zoom Room 49 \n5:10. Cluster Chemistry Studies of Molecule/Particle\nInterfaces.\nProf. Christopher J. Johnson\, Stony Brook University\n2021 JPC-PHYS Division Lectureship Award (JPC-A)\nVirtual Only: Zoom Room 49 \n5:50. Optimal Design of Spectroscopy Experiments for\nProbing Protein Dynamics\nProf. Diwakar Shukla\, University of Illinois at Urbana-Champaign. \n2021 JPC-PHYS Division Lectureship Award (JPC-B)\nVirtual Only: Zoom Room 49
URL:https://phys-acs.org/event/acs-fall-2021-phys-award-symposia/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210823
DTEND;VALUE=DATE:20210826
DTSTAMP:20260415T013420
CREATED:20210817T231633Z
LAST-MODIFIED:20210819T140107Z
UID:5219-1629676800-1629935999@phys-acs.org
SUMMARY:ACS Fall 2021 - Synthesizing Quantum Coherence Symposium
DESCRIPTION:Organizers: David N. Beratan\, Graham R. Fleming\, Nancy Makri\, Michael Therien\, Michael R. Wasielewski  \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/23 - Monday\n\nMONDAY MORNING \nBiosystems:  VZR-42 \nGraham R. Fleming\, Presiding \n10:30. Controlling exciton transport using synthetic DNA scaffolds.  G. Schlau-Cohen \n10:50. Controlling the pathways for protons and electrons.\nS. Hammes-Schiffer \n11:10. Engineering bio-inspired quantum coherence.\nE. Romero\, V. Maffeis\, S. Shareef\, M. Curti\, A. Morillo Candas\, S. Chatterjee\, D. Bäuerle \n11:30. Coherence and charge separation in photosynthetic reaction centers.  J.P. Ogilvie\, V. Policht\, R. Willow\, T. Mančal \n11:50. Investigating the effect of redox conditions on quantum beats in 2D electronic spectra of the FMO complex.  M.A. Allodi\, J.S. Higgins\, L.T. Lloyd\, J.P. Otto\, S.H. Sohail\, R.G. Saer\,\nR.E. Wood\, S.C. Massey\, P. Ting\, G.S. Engel \n12:10. Exciton transport in the chlorosome from the perspective of mixed quantum-classical dynamics.  A. Kelly \n\nMONDAY AFTERNOON (I) \nFoundational Issues: VZR-41 \nNancy Makri\, Presiding \n2:00. Chemistry for the second quantum revolution.\nD. Laorenza\, M. Wojnar\, S. Bayliss\, M. Fataftah\, B. Diller\,\nP. Mintun\, D. Awschalom\, D.E. Freedman \n2:20. Modeling spectroscopic coherence dynamics through classical mechanics.  K. Polley\, R.F. Loring \n2:40. Efficient condensed phase 2D electronic spectroscopy harnessing quantum dynamics and machine learning.\nM.S. Chen\, T.J. Zuehlsdorff\, A. Montoya Castillo\, T. Morawietz\, C. Isborn\, T. Markland \n3:00. Quantum rotational coherences in complex media.\nT. Seideman\, B. Ashwell \n3:20. Vibronic coupling drives ultrafast singlet fission in a linear terrylenediimide dimer.  J.D. Schultz\, J. Shin\, M. Chen\, J.P. O’Conner\, R. Young\, M.A. Ratner\, M.R. Wasielewski \n3:40. Interferometric spectroscopy: Steering and detection of quantum coherent pathways out of time ordering.\nS. Asban\, S. Mukamel \n\nMONDAY AFTERNOON (II) \nPolaritons\, Transport\, & Light: VZR-43 \nMichael R. Wasilewski Presiding \n4:30. Predicting strongly correlated light-quantum matter interactions.  P. Narang \n4:50. Polariton chemistry: from thermally-activated to condensate-driven reactions.  J. Yuen Zhou \n5:10. Coherent-incoherent transport with the Buttiker’s probe method: Applications to biomolecules.  D. Segal \n5:30. Excitation energy transfer dynamics from real-time path integral calculations.  S. Kundu\, N. Makri \n5:50. Spin-based quantum sensing with organic semiconductors.\nC. Boehme \n6:10. Time-resolved spectroscopy and microscopy of organic macromolecular materials for solar and display applications.\nT.G. Goodson \n8/25 - Wednesday\n\nWEDNESDAY MORNING \nVibronic Coherence & Ratcheting: VZR-43 \nMichael Therien\, Presiding \n10:30. Measuring coherent vibronic couplings and dynamics with two-dimensional vibronic spectroscopy.\nM.H. Khalil \n10:50. Leveraging vibronic coherence for synthetic control of excited-state dynamics.  J.K. McCusker \n11:10. Vibrations as quantum ratchets in excitation transport.\nP. Bhattacharyya\, G.R. Fleming \n11:30. Spatial propagation of excitonic coherence to enable ratcheted charge transfer.  Z.X. Widel\, R. Liu\, J.P. Mansergh\, J. Valdiviezo\, P. Zhang\, D.N. Beratan\, M.J. Therien \n11:50. Vibronic quantum coherence at ultralow temperatures in photosynthetic protein complexes.  H. Duan\, A. Jha\, L. Chen\, V. Tiwari\, R. Cogdell\, K. Ashraf\, V. Prokhorenko\, M. Thorwart\, R. Miller \n12:10. Quantum coherence in electron transfer to multiple equivalent electron acceptors.  K. Liu\, L. Bancroft\, R. Young\, M.R. Wasielewski\, P. Zhang\, D.N. Beratan \n\nWEDNESDAY AFTERNOON (I) \nFoundational Issues: VZR-42 \nDavid N. Beratan\, Presiding \n2:00. Quantum coherence in chemistry: Tackling the decoherence challenge.  I. Franco \n2:15. Coherence and decoherence from uncoupled classical trajectories.  J.E. Runeson\, J.O. Richardson \n2:30. Exploiting electronic coherences for steering selective bond formation in molecules.  F. Remacle \n2:45. Incorporating quantum decoherence into Ehrenfest: Solution to multistate dynamics.  F. Liang\, B.G. Levine\,\nM. Esch \n3:00. Electronic coherence in the density of an atto-pumped quantum state.  K. Komarova \n3:15. Spectroscopic analysis of vibronic relaxation pathways in molecular spin qubit [Ho(W5O18)2]9−: sparse spectra are key.  A. Blockmon\, A. Ullah\, K. Hughey\, Y. Duan\, K. O’Neal\, M. Ozerov\, J. Baldovi\, J. Arago March\, A. Daita-Arino\,\nE. Coronado\, J. Musfeldt \n3:30. Conserved vibrational coherence in light induced processes of dinuclear platinum(II) complexes and its implications.  P. Kim\,  A.J. Valentine\, S. Roy\,\nF.N. Castellano\, X. Li\, L.X. Chen \n\nWEDNESDAY AFTERNOON (II) \nComplex Systems: VZR-37 \nDavid N. Beratan\, Presiding \n4:30. Elucidation of ultrafast photophysics in carbon nanotube exciton-polaritons using two-dimensional white-light spectroscopy.  M. Son\, R. Allen\, A. Dhavamani\, M. Arnold\,\nM.T. Zanni \n4:45. Extreme parametric sensitivity in the steady-state photoisomerization of two-dimensional model rhodopsin.\nC. Chuang\, P.W. Brumer \n5:00. Probing quantum spin coherence in adsorbed molecules with shallow NV centers in diamond.  J.M. Abendroth\, K. Herb\, C.L. Degen \n5:15. Charge transport through redox-active oligo-triarylamine molecular junctions.  N. Rotthowe\, M.S. Inkpen \n5:30. Synthetic control of excited state energy transfer in cofacial porphyrin dimers.  P.P. Roy\, S. Yang\, P. Bhattacharyya\,\nJ. Valdiviezo\, M.J. Therien\, D.N. Beratan\, G.R. Fleming \n5:45. Trap-mediated energy transfer via vibronic resonance.\nS. Patra\, A. Sahu\, V. Tiwari \n6:00. Designed molecular aggregates with controllable long-range coherence.  J.R. Caram \n6:15. Getting f-electrons to communicate: Strongly coupled multi-lanthanide platforms for qubit and SMM applications.  M. Nippe \n\nWEDNESDAY EVENING \nSpectroscopic Probes:  VZR-38 \n Zhang\, Presiding \n7:00. Localized core-exciton dynamics in NaCl measured by tabletop attosecond four-wave mixing spectroscopy.  J.D. Gaynor\, A.P. Fidler\, Y. Lin\, H. Chang\, M. Zuerch\, D.M. Neumark\, S.R. Leone \n7:15. Electronic nonlinear spectroscopy: A novel quantum-classical approach.  J. Mannouch\, J.O. Richardson \n7:30. Entangled photon spectroscopy of molecules.  S.K. Cushing \n7:45. Controlling molecular properties with photonic coherence through cavity polariton formation.  A. Rury \n8:00. Vibrational wavepacket signals reveal ultrafast structural relaxation dynamics in copper(I)-based transition metal complexes.  B.T. Phelan\, P. Kim\, Z. Xie\, K.L. Mulfort\, L.X. Chen \n8:15. Decoherence of molecular electron spin qubits in disordered solid matrices.  S.M. Jahn\, E.R. Canarie\, S. Stoll \n8:30. Ionic liquid self-assembled monolayer on α-RuCl3.\nT. Schutt\, A. Koval\, W. Nelson\, G. Kosgei \n8:45. Spectroscopic signatures of coherent plasmon-induced charge separation in gold nanorods on metal-oxide semiconductors.  S.A. Lee\, B. Ostovar\, S. Link
URL:https://phys-acs.org/event/acs-fall-2021-synthesizing-quantum-coherence-symposium/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210823
DTEND;VALUE=DATE:20210826
DTSTAMP:20260415T013420
CREATED:20210817T235953Z
LAST-MODIFIED:20210819T135851Z
UID:5228-1629676800-1629935999@phys-acs.org
SUMMARY:ACS Fall 2021 - Ultrafast Vibrational Spectroscopy: New Methods & Applications Symposia
DESCRIPTION:We thank our generous sponsors for their support! \n \nOrganizers: Arnaldo L. Serrano\, Liang Shi\, Kevin Kubarych \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/23 - Monday\n\nMONDAY MORNING (I)\nArnaldo Serrano\, Presiding \n8:00 Introductory Remarks. \n8:05. Long-range interactions determine water structure and dynamics\nin crowded solutions. C. Baiz \n8:30 Intermission. \n8:40. Structural characteristics of water confined in HZSM-5 zeolites\npores. J. Hack\, J.P. Dombrowski\, X. Ma\, Y. Chen\, N. Lewis\, W.\nCarpenter\, C. Li\, G.A. Voth\, H. Kung\, A. Tokmakoff \n9:00. Study of the structure and dynamics of the lithium salts solutions\nin acetonitrile at low and high concentrations. X. Chen\, D.G. Kuroda \n\nMONDAY MORNING (II) \nCarlos Baiz\, Presiding \n10:30. Using 2D IR to map structure and dynamics with unique site\nspecific vibrational probe pairs. M.J. Tucker \n10:55. Elucidating the mechanism of inhibition of hIAPP via two\ndimensional infrared spectroscopy. F. Chalyavi\, C. Fields\, M.T. Zanni \n11:15. 2D IR for interpreting carbon deuterium probes of peptide\ndynamics. M.C. Thielges \n11:40 Intermission. \n11:45. Structural polymorphism in α-fibrils exposed by a combination of\npolarization sensitive time and frequency domain 2DIR spectroscopy.\nA.L. Serrano \n12:10. Effect of alkyl side chain on amide I hydrogen bonding\ninteractions of propionamides. E.O. Nachaki\, F.M. Leonik\, D.G. Kuroda \n\nMONDAY AFTERNOON (I) \nAmber T. Krummel\, Presiding \n2:00. The spectroscopy of vibrational polaritons. J. Yuen-Zhou \n2:25. Finite temperature\, anharmonicity\, and Duschinsky effects on the\ntwo-dimensional electronic spectra from ab initio thermo field Gaussian\nwavepacket dynamics. T. Begusic\, J. Vanicek \n2:45. Computational spectroscopy using data-driven many-body\nmolecular models. F. Paesani \n3:10 Intermission. \n3:15. Non-linear spectroscopy of anharmonic vibrational polaritons in\nthe strong and ultrastrong coupling regime. J. Triana\, F. Herrera \n3:35. Ultrafast dynamics and interactions of molecular polaritons.\nW. Xiong \n\nMONDAY AFTERNOON (I) \nMegan C. Thielges\, Presiding \n4:30. Observing molecular dances using 2D IR microscopy. C. Tibbetts\,\nB. Luther\, A.T. Krummel \n4:55. Monitoring voltage-dependent changes of a membrane-bound\npolypetide using surface-enhanced 2D IR spectroscopy. E. Birdsall\,\nM. Petti\, V. Saraswat\, M.T. Zanni \n5:15 Intermission. \n5:25. Electron injection efficiency studies of polymer sensitized devices by\ntransient absorption spectroscopy for solar cell applications. A.K. Shaik\,\nH. Cheema\, D. Nugegoda\, E.R. King\, J.D. Azoulay\, J.H. Delcamp\,\nN. Hammer \n5:45. Spectroscopic investigation of novel 3\,4-ethylenedioxythiophene\n(EDOT) derivatives and their potential aggregate induced emitter\nbehaviors. A. Dorris\, N. Sparks\, I. Chandrasiri\, D.L. Watkins\, N. Hammer \n8/24 - Tuesday\n\nTUESDAY MORNING (I) \nLiang Shi\, Presiding\nVirtual Zoom Room 37 \n10:30. Development of vibrational frequency maps and coupling models\nfor nucleobases. Y. Jiang\, C. Qian\, W. Meng\, L. Wang \n10:55. Proton traffic jam in nanometer sized reverse micelles with\nnonionic interfaces. H. Hao\, E. Adams\, I. Leven\, M. Rüttermann\,\nM. Havenith\, T.L. Head-Gordon \n11:15. 2D-IR spectroscopy for long time-delays: What can we learn from\nserial crystallography? H. Mueller-Werkmeister \n11:40 Intermission. \n11:50. Hydroxyl probes assessing the ultrafast dynamical response in the\ncomplicated ionic liquid framework: A computational ultrafast\nspectroscopy study. A. Biswas\, B. Mallik \n12:10. 2DIR imaging of amyloid β-sheets in the Cryab-R120G knock-in\nmouse model. A.M. Alperstein\, M.T. Zanni \n\nTUESDAY AFTERNOON (I) \nLu Wang\, Presiding\nVirtual Zoom Room 41 \n2:00. Phase modulated rapid scanning fluorescence detected two\ndimensional electronic spectroscopy. J.P. Ogilvie\, D. Agathangelou \n2:25. On-the-fly ab initio semiclassical evaluation of third-order\nresponse functions for two-dimensional electronic spectroscopy.\nT. Begusic\, J. Vanicek \n2:45. Calculating two-dimensional vibrational and vibrational-\nelectronic spectra from classical trajectories. K. Polley\, R.F. Loring \n3:10 Intermission. \n3:15. Spectroscopic detection of vibronic coherences at conical\nintersections. D. Keefer\, J. Rouxel\, S. Cavaletto\, S. Mukamel \n3:40. Quantifying molecular vibrations using femtosecond coherence\nspectra. P. Arpin\, D. Turner \n\nTUESDAY AFTERNOON (I) \nKevin Kubarych\, Presiding\nVirtual Zoom Room 40 \n4:30. Machine learning for vibrational spectroscopy.\nA.A. Kananenka \n4:55. Interfacial structures and dynamics in organic photovoltaic\nmaterials revealed by computational vibrational spectroscopy.\nL. Shi\, Y. Yu \n5:20. Machine learning simulation of two dimensional infrared and\nultraviolet spectroscopy of proteins. J. Jiang \n5:45. Interfacial structure and vibrational dynamics of ice I h .\nE. Backus \n6:10. Photophysics of the Fe=Fe hydrogenase mimics complexes.\nS.L. Peralta\, J.A. Weinstein\, J. Shipp\, C. Royle\, M.V. Appleby\,\nM.J. Morris \n8/25 - Wednesday\n\nWEDNESDAY MORNING \nEllen Backus\, Presiding\nVirtual Zoom Room 38 \n10:30. Ultrafast surface enhanced Raman spectroscopic probes of\nplasmon-molecule dynamics. R.R. Frontiera \n10:55. Transmission mode 2D-IR spectroelectrochemistry of in situ\nelectrocatalytic intermediates. L.M. Kiefer\, L. Michocki\, K.J. Kubarych \n11:15. High dimensionality electronic vibrational spectroscopy by\nprojection reconstruction. E. Harel \n11:40 Intermission. \n11:45. Extending the spectral range of 2D IR spectroscopy.\nA.M. Stingel\, J. Leemans\, P. Geiregat\, P. Petersen \n12:05. Transient spectroscopy of vibration-cavity polaritons.\nA.D. Dunkelberger\, E.S. Ryland\, A. Grafton\, B. Simpkins\, J. Owrutsky \n\nWEDNESDAY AFTERNOON \nAdam D. Dunkelberger\, Presiding\nVirtual Zoom Room 37 \n2:00. Free volume element sizes and dynamics in polymers measured\nwith ultrafast infrared spectroscopy. M.D. Fayer \n2:25. Simulation of terahertz optical Kerr effect spectrum of a lysozyme\ninhibitor binding complex in the aqueous solutions. W. Zhuang \n2:50. 2D-IR spectroelectrochemistry of CO 2 reduction catalysis.\nL.M. Kiefer\, R. Duan\, K.J. Kubarych \n3:10 Intermission. \n3:15. Changing excited state dynamics in donor-bridge-acceptor\nsystems with mode-specific infrared excitation: What’s the mechanism?\nT. Cheng\, A. Auty\, I. Sazanovich\, M. Towrie\, A. Sadler\, G. WU\, H.\nCarson\, J.D. Shipp\, C. Royle\, D. Chekulaev\, A.J. Meijer\, J.A.\nWeinstein \n3:40. Structural changes of push-pull emitters during intramolecular\ncharge transfer. S. Lee\, M. Jen\, J. Im\, Y. Pang
URL:https://phys-acs.org/event/acs-fall-2021-ultrafast-vibrational-spectroscopy-new-methods-applications-symposia/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210825
DTSTAMP:20260415T013420
CREATED:20210817T220623Z
LAST-MODIFIED:20210819T150255Z
UID:5209-1629590400-1629849599@phys-acs.org
SUMMARY:ACS Fall 2021 - Advanced Force Field Symposium
DESCRIPTION:CO-SPONSORED BY COMP \nOrganizers: Kenneth D. Jordan\, Lyudmila Slipchenko\, Alston Misquitta \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/22 - Sunday\n\nSUNDAY MORNING \nAb-Initio Methods and Force Fields: VZR-39 \nToon Verstraelen\, Presiding \n10:30. A robust and accurate general force-field for the\nelements Z=1-86 (GFN-FF). S. Grimme \n11:00. Multiconfigurational methods for molecular\ninteractions: CAS+DISP and SAPT(MC). M. Hapka\, K. Pernal \n11:30. Quantum mechanical bespoke force fields for\ncomputer-aided drug design. C. Ringrose\, J. Horton\,\nD. Cole \n12:00. Improvements of quantum mechanics / molecular\nmechanics calculations with machine learning models.\nP. Zhang\, L. Shen\, W. Yang \n12:15. Reassessing the electrostatics of polycyclic\naromatic hydrocarbons and graphene via distributed\nmultipoles and cluster extrapolation. D. Mulvey\,\nA.J. Misquitta\, K.D. Jordan \n\nSUNDAY AFTERNOON (I) \nAdvanced Treatment of Polarization: VZR-43 \nAlston Misquitta\, Presiding \n2:00. Polarization catastrophe in polarizable force fields:\nStrong conditions for damped interactions. T. Verstraelen \n2:30. An electron density-based force field derived from\nquantum perturbation theory. J.A. Rackers\, R.R. dos Reis\nSilva\, M. Chung\, J.W. Ponder \n3:00. Describing force field polarization by a bond capacity\nmodel. F. Jensen \n3:30. Polarizable gaussian multipole framework for\nelectrostatic interactions in biomolecules. H. Wei\, R. Qi\,\nJ. Wang\, P. Cieplak\, Y. Duan\, R. Luo \n3:45. Adaptive boundary layer using exchange for solution\nphase QM/MM molecular dynamics. W.J. Glover \n\nSUNDAY AFTERNOON (II) \nCourse-Graining of Electronic Structure: VZR-43 \nLyudmila Slipchenko\, Presiding \n4:30. Coarse graining electrons and computational\noptimization of electric fields for better catalysis design.\nT.L. Head-Gordon \n5:00. Tailor-made physics-based force fields fitted to ab\ninitio interaction energies. K. Szalewicz \n5:30. Development and implementation of GEM and\nAMOEBA-IL for classical and QM/MM methods. J.\nVázquez-Cervantes\, S. Naseem-Khan\, G.A. Cisneros \n6:00. Developments in the LEWIS force field for semi-\nclassical valence electron pairs: Origins of skewed dihedral\nangles in small molecules. P. Li\, X. Song\, J. Herzfeld \n6:15. Improvement in the Lewis dot force field for semi-\nclassical valence electrons: Reconsideration of the kinetic\nexchange energy. J. Li\, J. Herzfeld \n8/23 - Monday\n\nMONDAY MORNING \nForce Matching and Molecular Dynamics: VZR-43 \nGerardo A. Cisneros\, Presiding \n10:30. On electrons and machine learning force fields.\nA. Tkatchenko \n11:00. Accelerating molecular dynamics simulations using\nadvanced polarizable force fields: Extending Tinker-HP to multi-\nGPUs systems. J.A. Piquemal \n11:30. Force calculations in density-functional theory with extra\nchallenges: Strongly-correlated materials\, multi-centre\nconstraints\, and time-evolving basis sets. D. O’Regan \n12:00. Gaussian accelerated molecular dynamics (GaMD) with\nthe weighted ensemble (WE) method: Improved enhanced\nsampling of thermodynamics and kinetics. S. Ahn\, A.A. Ojha\, R.E. Amaro\, J.A. McCammon \n12:15. Toward temperature and phase transferable coarse-grained models.\nJ. Jin\, A. Yu\, G.A. Voth \n\nMONDAY AFTERNOON (I) \nMachine-Learned Force Fields: VZR-46 \nDaniel Cole\, Presiding \n2:00. Development of efficient linearly parametrized\nforce fields for ionic materials. K. Hermansson\, A.\nKrishna\, E. Wadbro\, P. Mitev\, C. Köhler\, P. Broqvist\, J. Kullgren \n2:30. Machine-learning-driven atomistic simulations for\ninorganic materials chemistry. V. Deringer \n3:00. Machine learned force fields and potential energy\nsurfaces. G. Csanyi \n3:30. Extension of ANI neural network framework to\nwater and ions. H. Gokcan\, O. Isayev \n3:45. X-ray and neutron diffraction driven active learning\nof Gaussian approximation potential for HfO2 .\nG. Sivaraman\, L. Gallington\, A.N. Krishnamoorthy\,\nM. Stan\, G. Csanyi\, A. Vazquez-Mayagoitia\, C. Benmore \n\nMONDAY AFTERNOON (II) \nPhysics-Based and Machine-Learned Force Fields: VZR-47 \nKenneth D. Jordan\, Presiding \n4:30. Computing ensemble properties for small solute\nmolecules and poly-peptides with MP2\, LMP2\, and\ndensity functional theory. Y. Yuan\, D. Zheng\, F. Wang \n5:00. Mixed physics-based and machine learning models\nfor non-bonded interactions. C.D. Sherrill \n5:30. Some recent developments in energy\ndecomposition analysis. M.P. Head-Gordon \n6:00. Machine learning a coarse-grained force field for\nboth folded and disordered proteins. X. Ding\, B. Zhang \n6:15. Physics based\, neural network force fields for\nreactive molecular dynamics. J.G. McDaniel \n8/24 - Tuesday\n\nTUESDAY AFTERNOON \nApplications and Challenges: VZR-41 \nGregory J. Beran\, Presiding \n4:30. Density functional delocalization error interferes with\norganic solid-state structure prediction. G.J. Beran \n5:00. Redox potentials of biomolecules with polarizable\nforcefields. K.B. Bravaya \n5:30. Data-driven many-body models for realistic\nsimulations from the gas to the condensed phase.\nF. Paesani\, M. Riera\, E.F. Bull-Vulpe\, R. Zhou\, C.K. Egan\,\nA. Caruso\, C. Tangtartharakul \n5:45. RXN-ANI: An ANI based reactive force field.\nS. Zhang\, R. Zubatiuk\, A.E. Roitberg\, O. Isayev \n6:00. QM/MM approach to surface-enhanced Raman\nspectroscopy. T. Giovannini\, P. Lafiosca\, C. Cappelli \n6:15. Active learning-driven automated parametrization of\nmachine learning forcefields for molten salt melts.\nG. Sivaraman\, J. Guo\, L. Ward\, N. Hoyt\, M. Williamson\,\nI.T. Foster\, C. Benmore\, N. Jackson
URL:https://phys-acs.org/event/acs-fall-2021-advanced-force-field-symposium/
LOCATION:GA
ORGANIZER;CN="ACS":MAILTO:service@acs.org
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210827
DTSTAMP:20260415T013420
CREATED:20210818T011135Z
LAST-MODIFIED:20210819T140718Z
UID:5247-1629590400-1630022399@phys-acs.org
SUMMARY:ACS Fall 2021 - Orbital Models In Electronic Structure Theory Symposium
DESCRIPTION:Organizers: Thom H. Dunning\, Jr.\, Mark S. Gordon \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/22 - Sunday\n\nSUNDAY MORNING \nVZR-35\nMark S. Gordon\, Presiding \n10:30. Quasi-atoms and their interactions in molecules.\nK. Ruedenberg \n11:10. Quasi-atomic bonding analysis of Si 2 H 2 and C 2 H 2\nisomers. E. Guidez\, M.S. Gordon\, K. Ruedenberg \n11:50. Atomic charges in nucleic acids. M.W. Schmidt \n\nSUNDAY AFTERNOON (I) \nVZR-37\nMark S. Gordon\, Presiding \n2:00. Variational subspace valence bond. G. Fletcher \n2:40. Quantum-based two-layer interpolated adaptive\npartitioning scheme for large systems. J. Mato\, E. Guidez\, H. Lin \n3:20. True orbitals for any occasion. A. Krylov \n\nSUNDAY AFTERNOON (II) \nVZR-11\nMichael W. Schmidt\, Presiding \n4:30. Building bridges between conceptual density functional\ntheory and valence bond theory. T. Stuyver\, S. Shaik \n5:10. Localized orbital scaling correction with screened\nCoulomb interaction. J. Williams\, A. Mahler\, W. Yang \n5:30. Describing chemical properties with frontier molecular\norbitalets. J. Yu\, N.Q. Su\, W. Yang \n5:50. TDDFT approaches reproduce and assign feature\npeaks in the XANES spectra of vanadium complexes.\nJ. Yi\, Z. Lin \n6:10. Two-particle properties from one-particle Green’s\nfunctions: interpretation of electronic structure and\napplication to single-molecule magnets. P. Pokhilko\,\nD. Zgid \n\nSUNDAY EVENING \nVZR-40\nMichael W. Schmidt\, Presiding \n7:00. Orbital density dependence of energy functionals for\nmoving beyond Kohn-Sham DFT. H. Jonsson \n7:40. Molecular electron affinities using the generalized Kohn-\nSham random phase approximation method. V.K. Voora \n8:00. Cheap and reliable optimization of excited state orbitals\nwith the square gradient minimization (SGM) approach.\nD. Hait\, M.P. Head-Gordon \n8:20. Quantum chemical predictions for clean energy materials.\nR. Chakraborty \n8:40. Extracting higher performance from modern parallel\nstream architectures using tensor-factorization approaches.\nB.S. Fales\, T.J. Martinez \n8/23 - Monday\n\nMONDAY MORNING \nVZR-30\nThom H. Dunning\, Jr.\, Presiding \n10:30. Generalized valence bond ideas. W.A. Goddard\,\nA. Cusumano\, C.B. Musgrave \n11:10. Rethinking chemical bonds: Perspectives from the spin-\ncoupled generalized valence bond theory. L. Xu\, T.H. Dunning \n11:50. Using orbital glyphs in research and in the classroom.\nD.E. Woon\, T.H. Dunning \n\nMONDAY AFTERNOON (I) \nVZR-40\nThom H. Dunning\, Jr.\, Presiding \n2:00. Spin-coupled generalized valence bond (SCGVB)\ntreatments of aromaticity and antiaromaticity. P.B. Karadakov\,\nD.L. Cooper \n2:40. Interference energy analysis and the description of\nchemical bonds. T.M. Cardoso\, D.W. Oliveira de Sousa\,\nF. Fantuzzi\, M. Nascimento \n3:20. Chemical bonding in high explosives. B. Lindquist\,\nR. Jadrich \n\nMONDAY AFTERNOON (II) \nVZR-42\nEmilie Guidez\, Presiding \n4:30. Active space methods for extended systems.\nR. Pandharkar\, D. King\, M.R. Hermes\, L. Gagliardi \n5:10. Force field methods: Lewis like models\, orbital\ninteractions\, and resonance. C.R. Landis \n5:50. Molecular consequences of electron anti-symmetry.\nJ. Herzfeld\, X. Song\, J. Li\, P. Li \n6:10. σ-electron delocalization in silicon and carbon\nchains. M. Jovanović\, J. Michl \n8/24 - Tuesday\n\nTUESDAY MORNING \nVZR-36\nEmilie Guidez\, Presiding \n10:30. Approximate Brueckner orbitals.\nM.P. Head-Gordon \n11:10. Computational strategies for transition metals and\nheavy element species. B. Welch\, S. North\, T. Melin\,\nN. Almeida\, L. Aebersold\, A.K. Wilson \n\nTUESDAY AFTERNOON (I) \nVZR-40\nSpiridoula Matsika\, Presiding \n2:00. WITHDRAWN \n2:40. NO 3 \, this well-known unknown under ab initio\nscrutiny: What can we learn from a problematic molecule?\nA. Kalemos \n3:20. Molecules in a hurry to escape antiaromaticity.\nJ. Wu\, L.J. Karas\, C. Wu\, H. Ottosson \nTUESDAY AFTERNOON (II) \nVZR-20\nSpiridoula Matsika\, Presiding \n4:30. Uranium isotope fractionation in biological reduction\nbased on the relativistic quantum chemical calculations.\nM. Abe\, A. Sato\, M. Hada \n5:10. Heisenberg exchange interactions explained in terms of\nnatural orbitals. S. Kotaru\, A. Krylov \n5:30. Molecular orbital interpretation of macroscopic magnetic\nproperties computed within the equation of motion coupled\ncluster framework. M. Alessio\, A. Krylov \n5:50. Excited states of crystalline point defects with density\nmatrix embedding theory. A. Mitra\, H.Q. Pham\, M.R. Hermes\,\nR. Pandharkar\, L. Gagliardi \n6:10. State-interaction localized active space methods for\ncalculating spin Hamiltonian parameters in multi-metallic\ncompounds. R. Pandharkar\, M.R. Hermes\, L. Gagliardi \n8/25 - Wednesday\n\nWEDNESDAY MORNING \nVZR-37\nBenoit Braïda\, Presiding \n10:30. Valence bond alternative yielding compact and accurate\nwave functions for challenging excited states: Application to\nethylene\, ozone and sulfur dioxide. P.C. HIberty \n11:10. Understanding and modelling catalytic reactions with\nvalence bond diagrams. B. Braida \n11:50. Energy decomposition analysis methods for complex\nsystems. P. Su \n\nWEDNESDAY AFTERNOON (I) \nVZR-36\nBenoit Braïda\, Presiding \n2:00. How orthogonal valence bond theory reveals local\nprocesses in chemical reactions. A.F. Sax \n2:40. Peculiar bonding arrangements: Valence bond theory and\nring current analyses. R.W. Havenith \n3:20. Valence bond theory with density functional. W. Wu \n\nWEDNESDAY AFTERNOON (II): \nVZR-36\nHannes Jónsson\, Presiding \n4:30. Selected Active spaces: Dynamical and non-dynamical\ncorrelations – application on model proteins. N. Ben Amor \n5:10. Different phases of strongly correlated solids and their orbital\ncharacteristics. D. Zgid\, C. Yeh\, R. Yu\, Y. Zhou\, A. Shee\, S. Iskakov \n5:50. Reductive elimination from palladium(II) via a [π2s + π2s +\nσ2s + σ2s] pericyclic reaction. A. Cusumano\, W.A. Goddard\,\nB.M. Stoltz \n6:10. Effective work-around limits fundamental understanding.\nA. Thomas \n8/26 - Thursday\n\nTHURSDAY MORNING: \nVZR-37\nSharon Hammes-Schiffer\, Presiding \n10:30. Chemistry of ground state Rydberg molecules.\nI. Ariyarathna\, N. Khan\, B. Jackson\, E.E. Claveau\, Z. Jordan\,\nN. Almeida\, E. Miliordos \n11:10. Fragment localized molecular orbitals. T. Giovannini\,\nH. Koch \n11:30. Absolutely localized molecular orbitals for non-Aufbau\nelectronic configurations: From molecular interaction to electron\ntransfer. Y. Mao\, T. Markland \n\nTHURSDAY AFTERNOON (I): \nVZR-29\nLaura Gagliardi\, Presiding \n2:00. Using multiconfigurational methods to interpret photon and\nelectron driven processes in molecular systems. S. Matsika \n2:40. Electron transfer theory based on diabatic representation.\nZ. Chen \n3:20. Molecular orbitals in metastable anions. K.B. Bravaya \n\nTHURSDAY AFTERNOON (II): \nVZR-12\nLaura Gagliardi\, Presiding \n4:30. Coupled electron and nuclear dynamics in a CASSCF\nformulation. M.A. Robb\, G. Worth\, T. Tran \n5:10. Electronic and protonic orbitals in multicomponent quantum\nchemistry. S. Hammes-Schiffer \n5:50. Our vibronic coupling studies based on molecular orbitals:\nFormalism\, spectrum\, and materials. T. Zeng
URL:https://phys-acs.org/event/acs-fall-2021-orbital-models-in-electronic-structure-theory-symposium/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210824
DTSTAMP:20260415T013420
CREATED:20210817T225206Z
LAST-MODIFIED:20210819T151628Z
UID:5215-1629590400-1629763199@phys-acs.org
SUMMARY:ACS Fall 2021 - Elucidating the Interstellar & Circumstellar Chemistry of Silicon Symposium
DESCRIPTION:Organizers: Ralf Kaiser\, Robert J. McMahon \nLocation: Virtual Zoom Rooms Only (VZR) \nSymposia Schedule\n\n8/22 - Sunday\n\nSUNDAY MORNING \nVZR-36 \nRalf Kaiser\, Presiding \n10:30. Silicon chemistry & the molecular universe.\nA. Tielens \n11:15. SiS detection and formation/destruction routes in shocked low-mass star-forming regions.\nN. Balucani \n12:00. On the synthesis of the astronomically elusive 1-Ethynyl-3-silacyclopropenylidene (c-SiC4H2) molecule in circumstellar envelopes of carbon-rich asymptotic giant branch stars and its potential role in the formation of the silicontetracarbide chain (SiC4).  Z. Yang\, S. Doddipatla\, R. Kaiser\, A.A. Nikolayev\,\nV.N. Azyazov\, A.M. Mebel \n\nSUNDAY AFTERNOON (I) \nVZR-38 \nIan R. Sims\, Presiding \n2:00. Hunting elusive prey: The search for new Si-bearing compounds in the laboratory and in space.\nM.C. McCarthy \n2:45. High resolution spectroscopic studies of neutral and charged carbon-rich chains.  S. Thorwirth \n3:30. Reaction dynamics of silanethione (H2SiS) and the thiosilaformyl radical (HSiS) via crossed molecular beams.\nS. Goettl\, S. Doddipatla\, Z. Yang\, C. He\, M.X. Silva\, B.R. Galvão\, T. Millar\, R. Kaiser \n\nSUNDAY AFTERNOON (II) \nVZR-42 \nSven Thorwirth\, Presiding \n4:30. Experimental determination of reaction rate constants and product branching ratios at low temperatures for astrochemistry.  I.R. Sims \n5:15. Chemistry of pure and binary silane ices induced by electron irradiation.  G. Tarczay \n6:00. Non-adiabatic reaction dynamics in the gas phase formation of phosphinidenesilylene (HPSi): The isovalent counterpart of hydrogen isocyanide (HNC) under single collision conditions.  C. He\, Z. Yang\, S. Doddipatla\,\nL. Zhao\, S. Goettl\, R. Kaiser\, M.X. Silva\, B.R. Galvão \n\nSUNDAY EVENING \nVZR-41 \nRobert J. McMahon\, Presiding \n7:00. Isolable\, crystalline square-planar silicon(IV).  L. Greb \n7:40. Thinking outside the carbon box: Stable unsaturated silicon species.  D. Scheschkewitz \n8:20. Cyclosilane polymers.  R.S. Klausen \n8/23 - Monday\n\nMONDAY EVENING \nVZR-43 \nNadia Balucani\, Presiding \n7:00. Theoretical studies of interstellar and circumstellar reactions of the silylidyne radical.\nA.M. Mebel\, A.A. Nikolayev\, V. Krasnoukhov\, R. Kaiser \n7:40. Infrared signatures for small silicon oxide clusters.  R.C. Fortenberry \n8:20. Formation and survival of silicon carbide in supernova ejecta.  E. Deneault
URL:https://phys-acs.org/event/acs-fall-2021-elucidating-the-interstellar-circumstellar-chemistry-of-silicon-symposium/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210827
DTSTAMP:20260415T013420
CREATED:20210813T155032Z
LAST-MODIFIED:20210823T005705Z
UID:5090-1629590400-1630022399@phys-acs.org
SUMMARY:ACS Fall 2021 Meeting Atlanta - PHYS Symposia SCHEDULES
DESCRIPTION:Download How to Join a Virtual Symposium as an AttendeeDownload How to Join a Virtual Symposium as a Speaker or ModeratorThe Fall national meeting will be ACS’s first hybrid meeting. Virtual sessions will run similarly to how they ran at the all-virtual Spring national meeting.  Despite the uptick in Covid cases nationally and in Georgia\, the meeting will remain a hybrid meeting with in-person and virtual components.  To attend virtual sessions\, you must be registered for the meeting. Access to virtual sessions will be gated through a login page accessible from the main ACS website at acs.org\, or directly at https://acs.digitellinc.com/acs/live/21/page/411. \n\nPHYS will sponsor the following HYBRID symposia\, with in-person and virtual sessions:\n– Physical Chemistry Research at Undergraduate Institutions \n– Advances in Nonlinear Optics at Interfaces \n– Ultrafast Vibrational Spectroscopy – New Methods & Applications \n– Physical Chemistry Awards Symposium \n\nPHYS will sponsor the following ALL-VIRTUAL symposia:\n– Orbital Models in Electronic Structure Theory \n– Elucidating the Interstellar and Circumstellar Chemistry of Silicon \n– Synthesizing Quantum Coherence \n– Advanced Force Fields \n– Plasticity of Enzyme in Function: Experiment and Theory \n\n \nPHYS will also co-sponsor\, with COMP :\n– Prominent Ideas in Quantum Chemistry \n\nPHYS Poster Session schedules:\n– Virtual Poster Session \n– In-Person Poster Session \n\n\nThe Venue:\nLocated in the heart of downtown Atlanta\, Georgia World Congress Center is one of the nation’s premier destinations for conventions\, trade shows\, film production\, and much more. \nGeorgia World Congress Center (GWCC)\n285 Andrew Young International Blvd NW\nAtlanta\, GA 30313 \nVisit GWCC
URL:https://phys-acs.org/event/acs-fall-2021-meeting-atlanta-phys-symposia-schedules/
LOCATION:Georgia World Congress Center\, 285 Andrew Young International Blvd NW\, Atlanta\, GA\, 30313\, United States
CATEGORIES:Events
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210826
DTSTAMP:20260415T013420
CREATED:20210813T154730Z
LAST-MODIFIED:20210819T145944Z
UID:5124-1629590400-1629935999@phys-acs.org
SUMMARY:ACS Fall 2021 - Prominent Ideas in Quantum Chemistry Symposia Schedule
DESCRIPTION:Prominent Ideas in Quantum Chemistry Symposium\nFall 2021 National American Chemical Society Meeting \nAll times are Eastern daylight time. Zoom links will be provided on the ACS meeting page on the day of each session. Locate the session on the virtual platform\, then click the link. \n8/22 - Sunday\n\nOpening Session (2:00 – 4:00 p.m.)\nPresider: Christine Aikens \n2:00 p.m. Important concepts and computational methods in chemical dynamics\nDonald Truhlar \n2:40 p.m. Quantum Chemistry and Computer Science: A Tightly Connected Parallel Development\nFritz Schaefer \n3:20 p.m. Ab initio and density functional approaches across the periodic table: From basis sets to composites\nAngela Wilson \n\nBonding and MO Theory (4:30 – 6:30 p.m.)\nPresider: Hrant Hratchian \n4:30 p.m. From Electrons and Nuclei to Atoms and Bonds\nKlaus Ruedenberg \n5:10 p.m. Understanding intermolecular interactions and chemical bonding via energy decomposition analysis\nMartin Head-Gordon \n5:50 p.m. Beyond MO Theory: SCGVB Theory of the Electronic Structure of Molecules \nThom Dunning \n\nEvening Session (7:00 – 9:00 p.m.)\nPresider: Yihan Shao \n7:00 p.m. Avoiding integrals in quantum chemical calculations\nPeter Gill \n7:40 p.m. From energy-domain to time-domain in quantum chemistry: Nonadiabatic electron dynamics\nKazuo Takatsuka \n8:20 p.m. Free-complement theory for solving the Schrödinger equation of atoms and molecules\nHiroshi Nakatsuji \nTentative Evening “Reception” (9:00 – 10:00 p.m.) TBA \n8/23 - Monday\n\nBonding and Molecular Properties (10:30 a.m. – 12:30 p.m.)\nPresider: Eugene DePrince \n10:30 a.m. Chemical Bonding and Valence\nGernot Frenking \n11:10 a.m. The Mysteries of Chirality\, Solvation\, and Optical Activity\nT. Daniel Crawford \n11:50 a.m. Computational Analysis of NMR Chemical Shift: Relationship to Bonding\nOdile Eisenstein \n\nPotential Energy Surface Exploration (2:00 – 4:00 p.m.)\nPresider: Emilie Guidez \n2:00 p.m. Analytical derivatives in quantum chemistry\nPeter Pulay \n2:40 p.m. Exploring Molecular Potential Energy Surfaces Using Energy Derivatives\nH. B. Schlegel \n3:20 p.m. Pericyclic transition states and energies of concert\nKendall Houk \n\nDFT and NEO-DFT (4:30 – 6:30 p.m.)\nPresider: Fang Liu \n4:30 p.m. A Density-Functional Model of London Dispersion\nErin Johnson \n5:10 p.m. Density Functional Theory: Correcting Systematic Errors and Predicting\nPhotoemission and Photoexcitation Spectroscopy from Ground State Calculations\nWeitao Yang \n5:50 p.m. Nuclear-electronic orbital methods in quantum chemistry\nSharon Hammes-Schiffer \n8/24 - Tuesday\n\nAmazing Applications (10:30 a.m. – 12:30 p.m.)\nPresider: Devin Matthews \n10:30 a.m. Oriented Electric Fields as Future Smart Reagents in Chemistry\nSason Shaik \n11:10 a.m. Ab initio predictions with chemical accuracy for heterogeneous catalysis and adsorption\nJoachim Sauer \n11:50 a.m. Using quantum chemistry to describe plasmonic excited states\nGeorge Schatz \n\nLarge Systems and Embedding (2:00 – 4:00 p.m.)\nPresider: Joshua Kretchmer \n2:00 p.m. Enabling accurate calculations on large molecular systems\nMark Gordon \n2:40 p.m. Quantum chemistry off the beaten path\nEmily Carter \n3:20 p.m. Embedding theories for quantum simulations on hybrid classical-quantum architectures\nGiulia Galli \n8/25 - Wednesday\n\nMultireference Methods (10:30 a.m. – 12:30 p.m.)\nPresider: Ramón Miranda Quintana \n10:30 a.m. Electronic Structure Challenges for Strongly Correlated Systems\nLaura Gagliardi \n11:10 a.m. Taming strong correlation by flipping one spin at a time\nAnna Krylov \n11:50 a.m. New Wavefunction Forms for Describing Multireference Systems: Why\, How\, and What Next?\nPaul Ayers \n\nMany-Body and Machine Learning Methods (2:00 – 4:00 p.m.)\nPresider: Lan Cheng \n2:00 p.m. Coupled cluster revolution\nRodney Bartlett \n2:40 p.m. Efficient Reduced-Scaling Many-Body Electronic Structure Methods\nEdward Valeev \n3:20 p.m. Ab initio based deep neural network simulations of aqueous TiO 2 interfaces \nAnnabella Selloni
URL:https://phys-acs.org/event/acs-fall-2021-prominent-ideas-in-quantum-chemistry-symposia-schedule/
LOCATION:GA
END:VEVENT
BEGIN:VEVENT
DTSTART;VALUE=DATE:20210822
DTEND;VALUE=DATE:20210827
DTSTAMP:20260415T013420
CREATED:20210808T182749Z
LAST-MODIFIED:20210819T141344Z
UID:5026-1629590400-1630022399@phys-acs.org
SUMMARY:ACS Fall 2021 - Advances in Nonlinear Optics at Interfaces Symposium
DESCRIPTION:We thank our generous sponsors for their support! \n  \nOrganizers: Alex V. Benderskii\, Yi Rao\nLocation: Georgia World Congress Center: B312-B313a / Virtual\nSymposia Schedule:\n8/22 - Sunday\n\nSUNDAY MORNING \nMoF. Geiger\, Y. Liu\, H. Lu\, & E.C. Yan\, Presiding \n8:00 Introductory Remarks. \n8:20. Liquid and reaction dynamics in nanoporous silica probed with\ninfrared experiments. M.D. Fayer \n9:00. Single-molecule interfacial electron transfer dynamics. H. Lu \n9:40. Vibrational sum frequency generation spectroscopy of clay\nnanoscrolls. A.E. Vaughn\, A. Montenegro\, S. Falcon\, M. Mammetkuliyev\,\nB.C. Melot\, A.V. Benderskii \nBREAK \n10:30. Probing complex interfaces. R.J. Saykally \n11:10. Chiral sum frequency generation spectroscopy shows mirror-\nimage β-sheet proteins organize water molecules into supermolecular\nstructures of opposite chirality. E.A. Perets\, D. Konstantinovsky\, S. Hammes-Schiffer\, E.C. Yan \n11:50. Two-Dimensional electronic sum frequency generation\n(2D-ESFG) and electronic second harmonic generation (2D-ESHG)\nspectroscopies for studies of interfaces and surfaces.\nY. Rao\, G. Deng\, Y. Qian \n\nSUNDAY AFTERNOON \nF. Geiger\, Y. Liu\, H. Lu\, & E.C. Yan\, Presiding \n2:00. Molecular adsorption and transport at living cell membranes by\nsecond harmonic light scattering and microscopy. H. Dai \n2:40. Hydrogen-bond induced molecular chirality at\nsurfaces/interfaces with nonlinear vibrational spectroscopy. H. Wang \n3:20. Measuring the free energy orienting potential of water\nmolecules at a graphene electrode. A.V. Benderskii \nE. Borguet\, B. Doughty\, M. Subir\, A. Benderskii\, Presiding \n4:30. Water at electrified graphene interfaces: Structure\,\ndynamics\, and spectroscopy. J.T. Hynes\, D. Laage\,\nG. Stirnemann\, H. de Aguiar\, Y. Zhang \n5:10. The Eisenthal chi(3) method\, in phase and amplitude\nspace. F. Geiger \n5:50. Aqueous ions regulate self assembly of oligomers at\nliquid/liquid interfaces. L. Lin\, Z. Liu\, A.U. Chowdhury\, Y.\nMa\, R.L. Sacci\, J. Katsaras\, K. Hong\, C.P. Collier\, J.Y.\nCarrillo\,B. Doughty \n\nSUNDAY EVENING: Virtual Zoom Room 04 \nH. Bian\, Presiding \n7:00 Networking. \n7:20. Lattice vibrations at charged oxide water interface probed\nby sum-frequency spectroscopy. W. Liu \n8:00. Ion clustering at the air/aqueous solution interface probed\nwith sum frequency generation vibrational spectroscopy.\nH. Bian \n8:40. Light-triggered active air-water interfaces through E/Z\nphotoisomerization reactions of arylazopyrazole surfactants.\nC. Honnigfort\, M. Schnurbus\, D. Glikman\, B. Braunschweig \n8/23 - Monday\n\nMONDAY MORNING \nJ. M. Gibbs\, L. H. Haber\, S. T. Roberts\, Presiding \n8:00 Networking. \n8:40. The mechanism behind the entangled photon and heralding in\ncascade emitters. K. Nasiri Avanaki\, G.C. Schatz \n9:00. The role of femtosecond pulsed lase induced atomic redistribution\nin bimetallic Au-Pd nanorods on optoelectronic and catalytic properties.\nM. Nazemi\, M.A. El-Sayed \n9:20. Electric field-induced second harmonic generation at the air-water\ninterface. K.K. Ray\, A. Saha\, K. Ng\, H.C. Allen \n9:40. Sub-diffraction limit linear absorption spectroscopy by AFM\nphotothermal detection in the time domain.\nM. Bohlmann Kunz\, M.T. Zanni \nBREAK \nE. Borguet\, B. Doughty\, M. Subir\, A. Benderskii\, Presiding \n10:30. Interfaces in shock compression via hypersonic impacts.\nD.D. Dlott \n11:10. The water surface: Hydroxide\, hydronium\, thiocyanate\, and iron\nions resistively reorganize in response to applied electric fields.\nH.C. Allen\, K. Ray\, K. Ng\, A. Saha \n11:50. Local CO behavior on polycrystalline Pt electrode surface using\ncompressive sensing sum frequency generation microscopy (CS-SFGM)\ncombined with electrochemistry. S. Baldelli\, H. Li \n\nMONDAY AFTERNOON \nE. Borguet\, B. Doughty\, M. Subir\,\nA. Benderskii\, Presiding \n2:00. Second harmonic generation investigation of organic\ncontaminants at colloidal and planar interfaces. M. Subir\n2:40. Understanding the mechanisms of solvent extraction\nat liquid/liquid interfaces with sum frequency generation.\nB. Doughty\, A.U. Chowdhury\, Y. Ma\, U.I. Premadasa\,\nL. Lin\n3:20. Thin films\, aqueous-air\, and nanoparticle interfaces.\nM.J. Shultz\, P. Bisson\, J. Marmolejos\, E. Gubbins\,\nR. Davies \nBREAK \n4:30. Surface carrier dynamics of anatase TiO 2 probed by\nultrafast XUV spectroscopy: Understanding the role of O\nvacancy defects. E. Hruska\, L. Baker \n4:50. Second harmonic generation for probing domains in\nliving membranes. M. Blake\, T.R. Calhoun \n\nMONDAY EVENING: Virtual Zoom Room 06 \nW. Zhang\, Presiding \n7:00 Networking. \n7:20. Nucleation\, growth\, and dissociation of methane\nclathrate at the gas/water interface. C. Tian \n8:00. Permeability of lipid bilayers on the surface of\nvesicles of different sizes studied with angle resolved\nsecond harmonic generation. W. Gan\, B. Xu \n8:40. Toward vibrational tomography of citrate on\ndynamically changing individual silver nanoparticles.\nT. Ahuja\, K. Chaudhari\, G. Paramasivam\, G. Ragupathy\,\nJ.S. Mohanty\, T. Pradeep \n8/24 - Tuesday\nTUESDAY MORNING \nA. N. Tarnovsky\, L. A. Velarde\, Y. Rao\, Presiding \n8:00 Networking. \n8:20. The comparison of the sub-200 fs gas- and liquid-phase\nphotochemical dynamics from dispersed continuum-probe ultrafast\ntransient absorption experiments. A.N. Tarnovsky \n9:00. Intermolecular interactions\, partitioning\, and preferential\nsolvation at the mineral-liquid interface. L.A. Velarde\, T.T. Bui\, B. Breeman\, M. Rajapakse \n9:40. Probing the gold/water interface with surface specific\nspectroscopy. S. Piontek\, D. Naujoks\, M. DelloStritto\, M. Jaugstetter\, M. Corva\, S. Ghosh\, A. Ludwig\, D. Marx\, K. Tschulik\, M.L. Klein\,\nP. Petersen \nBREAK \n10:30. In situ nonlinear spectroscopic probe of charge carrier dynamics\nand molecular catalysts at semiconductor photoelectrode liquid\ninterface. T. Lian \n11:10. Designing nanoscale Interfaces for summing & splitting photons.\nD.E. Cotton\, B.R. Pollok\, J. Strain\, E. Raulerson\, T. Huang\, T.T. Koh\,\nJ. Schwan\, T. Tran\, P. Xia\, K. Wang\, L. Mangolini\, M.L. Tang\, M.J. Rose\,\nS.T. Roberts \n11:50. Probing the vibrational density of states at aqueous interfaces.\nE. Borguet \nTUESDAY AFTERNOON \nA. N. Tarnovsky\, L. A. Velarde\, Y. Rao\, Presiding \n2:00. Separating the interfacial structure of water at the silica\nsurface and in the diffuse layer with nonlinear optical\nspectroscopy. J.M. Gibbs\, B. Rehl\, S. Parshotam \n2:40. Structural DNA nanotechnology and rational control of\nself-assembly. Y. Liu \n3:20. The organization of complex anions at aqueous\ninterfaces: Sum frequency generation spectroscopy and\nsynchrotron X-ray scattering studies. R.R. Kumal\, S. Nayak\,\nW. Bu\, A. Uysal \n3:40. Developing electronic sum-frequency generation to\nstudy the interfacial density of states of organic thin films on\nfunctionalized silicon surfaces. D. Cotton\, B.R. Pollok\,\nJ. Strain\, M.J. Rose\, S.T. Roberts \nTUESDAY EVENING: Virtual Zoom Room 02 \nW. Gan\, Presiding \n7:00. Time resolved microscopy: Live cell and crowded systems.\nK. Bhattacharyya \n7:40. Alkoxylation reaction of alcohol molecules on silica surfaces\nand the hydrophobicity of alkoxy/silica surfaces. Z. Ren \n8:20. PSF assisted image restoration of multiphoton fluorescence\nimaging. W. Zhang \n8/25 - Wednesday\n\nWEDNESDAY EVENING: Virtual Zoom Room 17 \nL.H. Haber\, Presiding \n7:00. Isomerization at solid/liquid interfaces: A case for chemistry in\nconfinement.\nR.A. Walker \n7:40. Molecular fingerprints of hydrophobicity at aqueous interfaces from\ntheory and vibrational spectroscopies (SFG and THz-IR).\nM.P. Gaigeot \n8:20. Heterodyne-detected sum frequency generation spectroscopy of\nisotopically-diluted water/vapor interfaces.\nS. Yamaguchi \n8/26 - Thursday\n\nTHURSDAY EVENING: Virtual Zoom Room 02 \nJ. M. Gibbs\, L. H. Haber\, S. T. Roberts\, Presiding \n7:00. Angular dependent second harmonic generation spectroscopy\nstudies of quantum material thin film heterostructures. L.H. Haber\,\nM. Dehghani\, K. Zhao\, J. Taylor \n7:40. New approach for accurate phase determination in heterodyned\nbroadband sum-frequency generation spectroscopy. P.B. Petersen \n8:20. Gypsum dissolution mechanisms and their environmental\nconsequences. G. Yiyen\, R.A. Walker
URL:https://phys-acs.org/event/acs-fall-2021-advances-in-nonlinear-optics-at-interfaces-symposium/
LOCATION:Georgia World Congress Center\, 285 Andrew Young International Blvd NW\, Atlanta\, GA\, 30313\, United States
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20210813T150000
DTEND;TZID=UTC:20210813T170000
DTSTAMP:20260415T013420
CREATED:20210501T205335Z
LAST-MODIFIED:20210721T191110Z
UID:4702-1628866800-1628874000@phys-acs.org
SUMMARY:From Molecules to Clusters to Particles in the Atmosphere and in the Flask
DESCRIPTION:Christopher J. Johnson\nAssociate Professor\nDepartment of Chemistry\nStony Brook University \n2021 Recipient of the JPC-A Lectureship \nRegister in advance for Zoom Link:\nhttps://zoom.us/webinar/register/WN_2cl4maXuSxi3oDACM7pLmw\nYouTube live: Click here
URL:https://phys-acs.org/event/from-molecules-to-clusters-to-particles-in-the-atmosphere-and-in-the-flask/
LOCATION:ACS PHYS Webinar – Virtual Seminar Series\, United States
CATEGORIES:Webinar
ORGANIZER;CN="Phasetech":MAILTO:contact@phasetechspectroscopy.com
END:VEVENT
BEGIN:VEVENT
DTSTART;TZID=UTC:20210723T150000
DTEND;TZID=UTC:20210723T170000
DTSTAMP:20260415T013420
CREATED:20210515T181940Z
LAST-MODIFIED:20210808T031031Z
UID:4756-1627052400-1627059600@phys-acs.org
SUMMARY:Optimal Design of Spectroscopy Experiments for Probing Protein Dynamics
DESCRIPTION:Diwakar Shukla\nBlue Waters Assistant Professor\nDepartment of Chemical and Biomolecular Engineering\nThe University of Illinois at Urbana-Champaign \n2021 Recipient of the JPC-B Lectureship \nRegister in advance for Zoom Link:\nhttps://zoom.us/webinar/register/WN_yP2bsmvdQgmUGiPWyqgBzA\nYouTube live: Click here
URL:https://phys-acs.org/event/optimal-design-of-spectroscopy-experiments-for-probing-protein-dynamics/
LOCATION:ACS PHYS Webinar – Virtual Seminar Series\, United States
CATEGORIES:Webinar
ORGANIZER;CN="Phasetech":MAILTO:contact@phasetechspectroscopy.com
END:VEVENT
END:VCALENDAR