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 …

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 …

This paper represents the first part of a study of solvation in peptides using quantum-
mechanical and classical approaches. In this study, the peptide is modeled as its simplest …

A systematic procedure based on the sequential Monte Carlo quantum mechanics (S-
MC/QM) methodology has been used to obtain hydrogen bond strength and structures in …

The structural features of the mucin-type simplest model, namely, the glycopeptide α-O-
GalNAc-l-Ser diamide, have been investigated by combining NMR spectroscopy, molecular …

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 …

The hydration of formamide (F), N-methylformamide (NMF), N, N-dimethylformamide (DMF),
acetamide (A), N-methylacetamide (NMA), and N, N-dimethylacetamide (DMA) has been …

A combined and sequential use of Monte Carlo simulations and quantum mechanical
calculations is made to analyze the spectral shift of the lowest π–π* transition of phenol in …

A density functional theory (DFT) study was carried out to investigate hydrogen bonding
(HB) properties of peptide group (OC–NH) in crystalline acetamide. Since the peptide group …

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 …