Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations-Reference-Cited by-同舟云学术

Spectroscopic Properties of Formaldehyde in Aqueous Solution: Insights from Car−Parrinello and TDDFT/CASPT2 Calculations

Published:2010-10-21 Issue:11 Volume:6 Page:3403-3409
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lupieri Paola¹,Ippoliti Emiliano¹,Altoè Piero¹,Garavelli Marco¹,Mwalaba M.¹,Carloni Paolo¹

Affiliation:

1. German Research School for Simulation Sciences GmbH, 52425 Jülich and RWTH Aachen, Germany, SISSA, via Bonomea 265, 34136 Trieste, Italy, Department of Chemistry “G. Ciamician”, University of Bologna, via Selmi 2, I-40126 Bologna, Italy, International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34151 Trieste, Italy, and Democritos Modeling Center for Research in Atomistic Simulation, via Bonomea 265, 34136 Trieste, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct100384f

Reference81 articles.

1. π* → n Fluorescence Transition in Formaldehyde in Aqueous Solution: A Combined Quantum Chemical Statistical Mechanical Study

2. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

3. QM/MMpol: A Consistent Model for Solute/Solvent Polarization. Application to the Aqueous Solvation and Spectroscopy of Formaldehyde, Acetaldehyde, and Acetone

4. Time-dependent density functional theory for molecules in liquid solutions

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