Quantum mechanical continuum solvation models
J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
Real-time quantum dynamics reveals complex, many-body interactions in solvated nanodroplets
Electronic excitations in the liquid phase are surprisingly rich and considerably more
complex than either gas-phase or solid-state systems. While the majority of physical and …
complex than either gas-phase or solid-state systems. While the majority of physical and …
The sequential Monte Carlo-quantum mechanics methodology. Application to the solvent effects in the Stokes shift of acetone in water
K Coutinho, S Canuto - Journal of Molecular Structure: THEOCHEM, 2003 - Elsevier
The sequential Monte Carlo quantum mechanics methodology is used to obtain the solvent
effects on the Stokes shift of acetone in water. One of the great advantages of this …
effects on the Stokes shift of acetone in water. One of the great advantages of this …
Hydration of simple amides. FTIR spectra of HDO and theoretical studies
A Panuszko, E Gojło, J Zielkiewicz… - The Journal of …, 2008 - ACS Publications
The hydration of formamide (F), N-methylformamide (NMF), N, N-dimethylformamide (DMF),
acetamide (A), N-methylacetamide (NMA), and N, N-dimethylacetamide (DMA) has been …
acetamide (A), N-methylacetamide (NMA), and N, N-dimethylacetamide (DMA) has been …
Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution
NA Murugan, J Kongsted, Z Rinkevicius… - Physical Chemistry …, 2011 - pubs.rsc.org
The dimethylamino nitro stilbene (DANS) molecule is studied for exploring solvent effects on
two-photon absorption using the quantum mechanical/molecular mechanical (QM/MM) …
two-photon absorption using the quantum mechanical/molecular mechanical (QM/MM) …
A new interpretation of the absorption and the dual fluorescence of Prodan in solution
CC Vequi-Suplicy, Y Orozco-Gonzalez… - The Journal of …, 2020 - pubs.aip.org
Remarkable interest is associated with the interpretation of the Prodan fluorescent spectrum.
A sequential hybrid Quantum Mechanics/Molecular Mechanics method was used to …
A sequential hybrid Quantum Mechanics/Molecular Mechanics method was used to …
A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution
We present a detailed theoretical study of the electronic absorption spectra and
thermochemistry of molecular photoswitches composed of one and two photochromic units …
thermochemistry of molecular photoswitches composed of one and two photochromic units …
Calculation of the electronic spectra of molecules in solution and on surfaces
NA Besley - Chemical physics letters, 2004 - Elsevier
An approach is presented to calculate the electronic spectra of molecules in solution or
adsorbed on surfaces. Through limiting electronic excitations to include only those between …
adsorbed on surfaces. Through limiting electronic excitations to include only those between …
Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum …
A combined Monte Carlo and quantum mechanical study was carried out to analyze the
tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution …
tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution …
A theoretical study of the magnetic shielding of 15N of formamide in liquid water
The solvent effect on 15 N magnetic shielding constants of hydrated formamide was studied
using the sequential Monte Carlo/Quantum Mechanics (s-MC/QM) methodology. For this, a …
using the sequential Monte Carlo/Quantum Mechanics (s-MC/QM) methodology. For this, a …