249th National Meeting (2015)

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

American Chemical Society

Modeling Excited States of Complex Systems

Charge-transfer dynamics of light-harvesting systems in complex solvated environments

Relativistic variational density functional theory of electronic excited states

PYXAID program: a tool for modeling excited state dynamics in complex systems

Excited state dynamics at complex interfaces: time-domain ab initio studies

Electronic progression during the photoisomerization of microbial and vertebrate light-sensing rhodopsins

Excited electronic states: Solvent effects and dynamics

Excited-state electron transfer in fluorescent proteins

Excitonic states in natural light-harvesting systems

Quantum simulation of coherent exciton dynamics in conjugated systems

Vibronic interactions in bi- and multi-chromophores

Electronic structure methods for high-energy excited states

Theoretical investigation of singlet fission in quinoidal bithiophenes

Excited states in large molecular systems by the combined quantum Monte Carlo/effective fragment molecular orbital method

Low valency in rare earth diatomics

Modeling nonadiabatic photodynamics in aqueous environments with the ab initio multiple spawning and effective fragment potential methods

Photoinduced proton-coupled electron transfer in solution: Quantum mechanical/molecular mechanical nonadiabatic dynamics<br />

Charge transfer-like excitations in solution: A critical assessment of TDDFT/continuum models

Single- and multireference quantum chemical methods for nonadiabatic molecular dynamics

Above-ionization excited states with non-Hermitian time-dependent density functional theory

Evolution of photoexcited states in extended molecular chromophores

Photoelectron spectra and photoelectron angular distributions from ab initio electronic structure methods

Spectroscopic properties of a cholesteric liquid glass platinum acetylide

Insights into the role of excimers/exciplexes in the photophysics and photochemistry of DNA

Potential energy surfaces for excited electronic states

Linear response time-dependent complex generalized Hartree-Fock for frustrated spin systems

Computational photochemistry of thioanisole

Experimental perspective on the electronic structure and dynamics of higher-lying electronic states

Photodissociation dynamics of phenol

Energy transfer in closely packed Si quantum dots: The role of surface defects

Self-trapping of excitons, violation of condon approximation, and efficient fluorescence in conjugated cycloparaphenylenes

Theoretical study of the electron transfer in DNA repair process of the cyclobutane pyrimidine dimer lesion

Electronic structure study of CIGS solar cells by X-ray absorption spectroscopy: Experiment and theory

Accurate simulation of exciton dynamics for hundreds to tens of thousands of chromophores: Theoretical methods and acceleration by general-purpose graphics processing units (GPGPU)

Charge transfer and other non-linear electron  dynamics: the problem of detuning in TDDFT

Electronic structure of diatomic rare earth species

Time-dependent density functional theory study of the excited state energy landscape of gold phosphine thiolate complexes

Capturing geometric phase effects by mixed quantum-classical methods

Time-resolved spectroscopy: A challenge for time-dependent density functional theory

Semiclassical Monte-Carlo: A first principles approach to nonadiabatic molecular dynamics

Understanding photochemistry and photoelectron spectra with highly correlated electronic structure methods based on coupled-cluster theory

Ab initio exciton model for nonadiabatic dynamics of multichromophoric systems on GPUs

Modeling artificial and natural light harvesting systems with DFT

Caution when using real-time TDDFT: Two-electron Rabi oscillations and peak-shifting

New developments in complete active space spin-flip methods for ground and excited states of large molecules with strong electron correlations

Size-inconsistency effects in transition moments for quasi-degenerate variational perturbation theory and averaged coupled-pair functional theory

Representation of adiabatic potential energy surfaces coupled by conical intersections and their use in describing nonadiabatic processes

Multidimensional effects in nonadiabatic statistical theories of spin-forbidden kinetics

Modeling excited states with multireference quantum chemical methods

Active space decomposition

New electronic structure methods for describing excited states in multichromophore and other large systems

Auger relaxation of hot electrons in CdSe quantum dots using GFSH

Excited state dynamics at metal to semiconductor interfaces

Cheap models for electronic transitions and their application to lead-halide perovskites

Electronic excitation of metal-organic frameworks

Graphical processing unit acceleration of "two-step'' complete active space configuration interaction (CASCI) methods

Current view of surface hopping

Nonlinear optical structural properties of room-temperature ionic liquids, calculated with the combined fragment molecular orbital and linear-response time-dependent density functional theory method (FMO/LR-TDDFT)

Geometric phase effects in non-adiabatic dynamics near two-state conical intersections

Photoexcited energy transfer in a weakly coupled dimer

Modeling protein - chromophore electrostatic interactions with multiple electronic states: Diabatic population matrix approach

Modeling Excited States of Complex Systems

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Charge-transfer dynamics of light-harvesting systems in complex solvated environments