Thirty years of continuum solvation chemistry: a review, and prospects for the near future
J Tomasi - Theoretical chemistry accounts, 2004 - Springer
With the recent occurrence of the 30 th anniversary of the first quantum mechanical
continuum solvent code (Rinaldi D, Rivail JL (1973) Theor Chim Acta 32: 57), it seems like …
continuum solvent code (Rinaldi D, Rivail JL (1973) Theor Chim Acta 32: 57), it seems like …
Development and application of in situ/operando soft X-ray transmission cells to aqueous solutions and catalytic and electrochemical reactions
M Nagasaka, H Yuzawa, N Kosugi - Journal of Electron Spectroscopy and …, 2015 - Elsevier
In this review, we have demonstrated several applications of newly-developed in
situ/operando liquid flow cells for the transmission XAS (X-ray absorption spectroscopy) …
situ/operando liquid flow cells for the transmission XAS (X-ray absorption spectroscopy) …
Gas phase adsorption of volatile organic compounds onto titanium dioxide photocatalysts
AH Mamaghani, F Haghighat, CS Lee - Chemical engineering journal, 2018 - Elsevier
Adsorption of pollutants onto photocatalyst surface plays a critical role in the efficacy of
photocatalytic oxidation (PCO) technology for air purification applications. In this article, gas …
photocatalytic oxidation (PCO) technology for air purification applications. In this article, gas …
Some views about indoor air photocatalytic treatment using TiO2: conceptualization of humidity effects, active oxygen species, problem of C1–C3 carbonyl pollutants
P Pichat - Applied Catalysis B: Environmental, 2010 - Elsevier
This overview of photocatalytic purification/deodorization of indoor air using TiO2 includes
four parts. First, considering that TiO2 exposed to indoor air–which contains several …
four parts. First, considering that TiO2 exposed to indoor air–which contains several …
Solvent effects on the UV-visible absorption spectrum of benzophenone in water: A combined Monte Carlo quantum mechanics study including solute polarization
The entire ultraviolet-visible absorption spectrum of benzophenone in water is studied and
compared with the same spectrum in gas phase. Five transitions are considered, and the …
compared with the same spectrum in gas phase. Five transitions are considered, and the …
H–Bond interactions in water multimers and water multimers–Pyridine complexes: natural bond orbital and reduced density gradient isosurface analyses
Natural bond orbital and reduced density gradient isosurface analyses have been carried
out on the water multimers of order n= 1-9 and twenty-five complexes of Pyridine (Py) with …
out on the water multimers of order n= 1-9 and twenty-five complexes of Pyridine (Py) with …
Improved density functionals for water
EE Dahlke, DG Truhlar - The Journal of Physical Chemistry B, 2005 - ACS Publications
The accuracy of existing density functional methods for describing the noncovalent
interaction energies in small water clusters is investigated by testing 25 density functionals …
interaction energies in small water clusters is investigated by testing 25 density functionals …
PyADF—A scripting framework for multiscale quantum chemistry
CR Jacob, SM Beyhan, RE Bulo… - Journal of …, 2011 - Wiley Online Library
Applications of quantum chemistry have evolved from single or a few calculations to more
complicated workflows, in which a series of interrelated computational tasks is performed. In …
complicated workflows, in which a series of interrelated computational tasks is performed. In …
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
We investigate the performance of two discrete solvent models in connection with density
functional theory (DFT) for the calculation of molecular properties. In our comparison we …
functional theory (DFT) for the calculation of molecular properties. In our comparison we …
Solute-induced perturbations of solvent-shell molecules observed using multivariate Raman curve resolution
P Perera, M Wyche, Y Loethen… - Journal of the American …, 2008 - ACS Publications
Raman spectral features associated with the reorganization of solvent molecules around a
solute are obtained using multivariate curve resolution. Spectra collected from solutions of …
solute are obtained using multivariate curve resolution. Spectra collected from solutions of …