An efficient statistically converged average configuration for solvent effects
Using statistically uncorrelated solute–solvent configurations generated by Monte Carlo
simulation a simpler and efficient implementation of the averaged solvent electrostatic …
simulation a simpler and efficient implementation of the averaged solvent electrostatic …
Structural elucidation, solvent (polar and non-polar) effect on electronic characterization, non-covalent charge interaction nature, topology and pharmacological …
Reaction of l-arginine (l-Arg) with methanesulfonic acid (l-ArgH)(CH 3 SO 3) in aqueous
solution was investigated. The method of synthesis of (l-ArgH)(CH 3 SO 3) was …
solution was investigated. The method of synthesis of (l-ArgH)(CH 3 SO 3) was …
Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations
Several experimental and theoretical approaches can be used for a comprehensive
understanding of solvent effects on the electronic structure of solutes. In this review, we …
understanding of solvent effects on the electronic structure of solutes. In this review, we …
Structural and vibrational characterizations, DFT calculations, second harmonic generation, molecular docking studies on L–argininium 3, 3-dimethylacrylate
N Kanagathara, MK Marchewka… - Materials Chemistry and …, 2023 - Elsevier
This study is aimed to understand the structure, stability, and properties of L-argininium 3, 3-
dimethylacrylate (ADMA) crystals. These single crystals were cultivated through a solution …
dimethylacrylate (ADMA) crystals. These single crystals were cultivated through a solution …
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 …
New approach to instantaneous polarizable electrostatic embedding of the solvent
The sequential quantum mechanics/molecular mechanics (S-QM/MM) method efficiently
computes solvent effects on the electronic properties of solutes. The protocol involves two …
computes solvent effects on the electronic properties of solutes. The protocol involves two …
Dielectric behaviour and hydrogen bond molecular interaction study of formamide-dipolar solvents binary mixtures
The dielectric constant of binary mixtures of formamide with some common dipolar aprotic
and protic solvents has been investigated at sixteen molar concentrations over the entire …
and protic solvents has been investigated at sixteen molar concentrations over the entire …
[HTML][HTML] Theoretical study on the third-order nonlinear optical properties and structural characterization of 3-Acetyl-6-Bromocoumarin
Coumarin derivatives exist widely in nature and show a wide range of biological activities
such as anti-inflammatory, anti-oxidative and anti-cancer. The structure of C 11 H 7 BrO 3 …
such as anti-inflammatory, anti-oxidative and anti-cancer. The structure of C 11 H 7 BrO 3 …
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
We present an extension of the frozen-density embedding (FDE) scheme within density-
functional theory [TA Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can …
functional theory [TA Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can …
Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative
RFN Rodrigues, LR Almeida, FG Santos… - PLoS …, 2017 - journals.plos.org
In this work we determine the linear and non-linear optical properties of a Fluoro-N-
Acylhydrazide derivative (FBHZ), using a combined supermolecule approach and an …
Acylhydrazide derivative (FBHZ), using a combined supermolecule approach and an …