247th National Meeting (2014)

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

American Chemical Society

A Little Insight Goes a Long Way: A Transformative Role of Theory in Spectroscopy and Chemical Dynamics

IRPD and BOMD study of Cl-(N-methylacetamide)(H2O)0-2Ar2 cluster ions

Chemistry of the physical adoption of H2 and CH4 in metal-organic-frameworks

Dyson orbital in equation-of-motion coupled cluster theory: Calculation of photodetachment cross section of negative ions

Contextualization of the Belousov-Zhabotinsky reaction

Haloalkanes at air�water and air�ice interfaces: A computational study with implications in atmospheric chemistry and water treatment

Combined experimental and theoretical studies of photolysis of atmospherically relevant organic compounds in various phases

Dissociation of HCl into ions on wet hydroxylated (0001) a-quartz

Intermediates in the photooxidation of ammonia

Water in thermal and photochemical multiphase atmospheric chemistry

Essential role of theory in understanding atmospheric reactions

Nature, isomerization, and decomposition of a Criegee intermediate: Dynamics using a multireference potential

Structure and structural transitions of charged proteins in mass spectrometry

Studies of gas-surface interactions and of ions at liquid surfaces

Dynamics of triplet state photochemistry of aldehydes

Photoionization in water: Electrons, cationic holes, and DNA damage

Making sense of transmembrane voltage sensing by voltage-gated ion channels: Concerted simulation and experimental studies

Analysis of bonding patterns in molecular systems exhibiting partial biradical character

Interaction of antimicrobial peptides with lipid bilayers

From computer experiments to noble chemistry: The noble gas hydrides

Theoretical prediction of crystalline N?8

Self-assembly of peptides: Design of novel peptides for biotechnology applications and insight into amyloidogenic diseases

Chemical bonding and interactions of noble-gas species

Overcoming the time scale gap of molecular dynamics

How Benny got hooked into biomolecules and other adventures

Exploring collisions and reactions between gases and high vapor pressure liquids

Simulations and statistical mechanical models of selectivity in the nuclear pore complex

Quantum-classical path integral: Methodology and application to charge transfer in solution

Simple Gerberian theory of mode-specific tunneling with applications

Water and stuff in it

Darwin term

Self-averaging stochastic Kohn-Sham density-functional theory and extensions

Spectroscopic manifestations of inelastic tunneling in molecular conduction junctions

Using diffusion Monte Carlo to investigate rotations and vibrations in molecules that exhibit large amplitude motions

Interplay of experiment and theory for the hydrogen/iodine reaction

Hydrogen molecules in nanoscale cavities: Quantum dynamics, inelastic neutron scattering spectroscopy, and a new selection rule for H2 in C60.

Understanding photochemistry and photo-ionization dynamics with highly correlated electronic structure methods: Two examples that highlight the transformative role of theory in the interpretation of experimental observations

Spectroscopy of cryogenically-cooled anions by slow electron velocity-map imaging

Alkyl CH stretch vibrations as a probe of conformational preferences

DFT-MD simulations for vibrational spectroscopy: A little insight into finite temperature spectroscopy and anharmonicities

Fission of entangled spins: An electronic structure perspective

Dynamics at conical intersections: Threshold photoelectron-photoion coincidence (T-PEPICO) spectroscopy of the nitrate cation NO3+

Signatures of nuclear and electronic motion in oxidized water clusters

Block diagonalization approach to diabatic EOM-CC states

Reality check of insights: Imaging motion, from ensembles to single molecules

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

Some transport science for Benny

A Little Insight Goes a Long Way: A Transformative Role of Theory in Spectroscopy and Chemical Dynamics

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IRPD and BOMD study of Cl<sup>-</sup>(<i>N</i>-methylacetamide)(H<sub>2</sub>O)<sub>0-2</sub>Ar<sub>2</sub> cluster ions