255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

American Chemical Society

PHYS Poster Session

Excited state dynamics of charge carriers at the interfaces: Insights from nonadiabatic molecular dynamics calculations

Understanding how cisplatin and carboplatin modify DNA bases

Basis set dependence of carbon dioxide polarizability and hyperpolarizability using ab initio methods

Solvent-dependence of the phenol-benzene H-π equilibrium constant

Optimizing triplet exciton transfer from lead calcogenide nanocrystals to TIPS-Pentacene ligands for photon upconversion

Exploring the structural effects of nedaplatin and carboplatin on a short DNA oligonucleotide

Ion dynamics in doubly-charged DABCO-containing copolymers of n-butyl acrylate

Evaluation of the Ho + O → HoO+ + e- chemi-ionization reaction enthalpy by guided ion beam tandem mass spectrometry and quantum chemistry theoretical methods

Three-body hydrogen bond defects contribute significantly to the dielectric properties of the liquid water-vapor interface

Femtosecond extreme ultraviolet transient absorption spectroscopy explorations of bromobenzene

Energy of the quasi-free electron in supercritical and near critical CF4

A spectroscopic and theoretical study of dipole-bound anions of indazole derivatives

Investigating the mechanism of water loss in cationic clusters containing dicarboxylic acids

Energy of the quasi-free electron in CO and HD: Extension of the local Wigner-Seitz model to polar fluids

A mixed resolution protocol to assess ionic liquid effects on biological system

Kinetic studies of molecular scale heating using the photothermal effect

Microscopic dynamics and thermal properties of glycine betaine solutions

Robust algorithm for reaction path finding and transition state optimization

Accelerating hybrid functional-based molecular dynamics simulation through screening of Hartree-Fock exchange forces

Structure and dynamics of the hematite(001)-liquid water interface: pKa estimates from thermodynamic integration and hydrogen bond patterns

Using vibrational solvatochromism to investigate the intermolecular interactions present in pharmaceutical drugs

Using Fano resonances to measure and control photonic-plasmonic hybridization

Photochemistry of dipyridinylphenanthrenedioxin-copper complexes

Development of ab initio composite strategies for transition metal species with multireference character

Visualizing the dimensionality-dependent evolution of a semiconductor’s electronic structure

Solvent effect and tunneling corrections on the intermolecular proton transfer of the guanine-cytosine and adenine-thymine DNA base pairs: A polarizable continuum model study

Time and spectrallly resolved polariton lasing of perovskite nanocrystals

Energy-transfer enhanced photocatalytic reduction of protons in quantum dot assemblies

Computational investigations of the graphene oxide – liquid interface

Comparison of theoretical and experimental electron density distributions of 1-methyl-4-imidazoline-2-thione

Role of the first excited state of atomic oxygen (1D) in the formation of "hypervalent" iodine-oxygen compounds and the oxidation mechanism of alkenes by such species

Structure-based exciton Hamiltonian and dynamics for the reconstituted wild type CP29 protein antenna complex of the photosystem II

Ultrafast excited state transport and decay dynamics in cesium lead mixed-halide perovskites

Alkyne combustion: Experimental and theoretical studies of formyl radical formation

Quantum mechanical calculations on metal-bearing dicarbides and experimental spectroscopic verification

Linking pH, temperature, K+ concentration and conformation for the DNA i-motif

Modeling proton transfer of 5-amino-2-naphthol and 8-amino-2-naphthol

Scaling tensor contractions in the post Moore’s law computing era

Damping of acoustic vibrations in gold nanowires

Entangeled trajectory Hamiltonian dynamics

Understanding charge transfer from metal oxide nanocrystals to organic semiconductors following LSPR excitation

Characterizing the effect of particle size on deposition in printed human models

Synchrotron photoionization study of furan and 2-methylfuran reactions with methylidyne radical (CH) at 298 K

Reduction of CO2 and N2 using the Li3F2 superalkali

Poking surfaces: Absolute, interferometric, complex spectral measurement

Simulations and spectroscopy of interfacial environments in lipid membranes

Ultrafast radiationless relaxation dynamics of low-energy near-infrared excited electronic states of Cu(II) and Ir(IV) complexes

Analytic gradient for the effective fragment molecular orbital (EFMO) charge transfer energy

Selenium NMR spectroscopy: A versatile probe for biological macromolecules

Flying into the future of heat management on the wings of chemical reactions

GPU-accelerated large-scale electronic structure theory with a first-principles all-electron code

Effect of adding sodium chloride on the thermodynamic characterizations of tetra-n-butylammonium chloride/water semi-clathrate system

Preparation, characterization and storage of water vapours highly enriched in its ortho-H2O nuclear spin isomer

Gas phase studies of ionic liquids

Sunlight driven synthesis of biomolecules in aqueous environments

Fragmentation of deprotonated n-methylguanine anions

Conformational changes in alpha-synuclein in the presence of aqueous ionic liquids probed with FRET measurements

ELSI: A unified software interface for Kohn-Sham electronic structure solvers

Can a photoexcited quinoline induce structural changes in a molecular system?

Characterization of the photophysical properties of CCC-N-heterocyclic carbene platinum pincer complexes at the single molecule level

Chemistry in disks

Direct Probing a Superatomic Layered Semiconductor

Studying CO2 solvent properties by microwave spectroscopic investigation of vinyl fluoride…CO2…CO2 trimers

Experimental and theoretical investigation of the phase stability of methane and ethane mixtures at temperatures relevant to the outer solar system

Plasmon enhanced electrochemical dissolution of gold nanorods

Quantum mechanical studies of singlet and triplet chlorine-, bromine-, and iodine-containing fluorocarbenes

Identifying key charge migration modes with time-depdendent density functional theory

Implementation of GPU-accelerated molecular dynamics simulations of monoproline chiral interfaces

Using attenuated total reflectance infrared spectroscopy to monitor changes in substrate upon binding to allosterically activated human liver pyruvate kinase

Spectroscopic and computational characterization of a new series of organoboron derivatives for use in Suzuki-Miyaura coupling reactions

Single molecule spectroscopic studies of squaraine-based donor–acceptor–donor (D-A-D) dyes

Ion transport and dynamics in polymerized ionic liquids

Origin of vibrational frequency shifts in strongly bound water clusters

Vibrational spectroscopy of a substituted propargyl radical: 1-butyn-3-yl

Synthesis and photophysical characterization of bipyridyl hybrid oligomers: Examining mixed Furan-thiophene systems using spectroscopy and DFT methods

High-resolution infrared spectroscopy of SC3S and SC5S carbon-sulfur clusters

Chitosan assisted synthesis of silver hexahedrons on disposable pencil graphite electrode: Low - cost sensor for hydrogen peroxide and hydrazine

Refined potential for LiTFSI-Acetonitrile electrolyte system

Investigating the interaction of aryl tetrazolones with anions

Elucidating the flexibility effects on the hydrodynamic volume of hetero-FRET probes using fluorescence correlation spectroscopy and time-resolved fluorescence anisotropy

Layered tetragonal zinc chalcogenides for energy-related applications: From photocatalysts for water splitting to cathode materials for Li-Ion batteries

Hypergeometic resummation of the Møller-Plesset perturbation series for strongly correlated systems

Solution structure of FXI:FXI dimer and activation mechanism by thrombin: A molecular docking and MD refinement study

Motion of the calmodulin/ryanodine receptor complex determined using NMR residual dipolar coupling experiments and molecular dynamics simulations

Investigating planarity of electron donor oligomer by comparison of EPR parameters obtained computationally and experimentally

Forced in silico unfolding of helical fast-folding proteins

Propargyl alcohol cyclization via synchrotron photoionization

Tensor network wavefunction methods

Understanding material characteristics through fingerprint traits from helium pycnometry

Size and solid concentration effects in surface complexation models

Femtosecond time-gated absorption spectroscopy (fs-TGAS): Development of a robust method for measuring broadband, background-free absorption spectra

Large-scale first principles NMR calculations with numeric atom-centered basis sets

Characterization of monovalent and divalent ion interactions in interfacial esters

Detailed kinetic modeling of biochemical pathways using PySB

Ultrafast time-resolved dynamics of singlet fission in diphenylisobenzofuran derivative on film

Hulburt-Hirschfelder potential for the ground state of Li2, Na2, and K2

Air/water and silica/water interfaces characterized by Ab Initio Molecular Dynamics

Photophysics and charge localization of azothiazol-dithiophene conjugated polymers

Mechanism of the loss of C2H4 and H2O in protonated methionine

Characterization of high-performance fuel injectors for pulsed gas expansions

PHYS Poster Session

No video is available

Excited state dynamics of charge carriers at the interfaces: Insights from nonadiabatic molecular dynamics calculations