Molecular properties in phase gas and solution

2005–

  • Saranjam, L.; Fuguet, E.; Nedyalkova, M.; Simeonov, V.; Mas, F.; Madurga, S.  Prediction of Partition Coefficients in SDS Micelles by DFT Calculations. Symmetry-Basel, 13, 2021, 1750. https://doi.org/10.3390/sym13091750
  • Barazorda-Ccahuana, H.L.; Nedyalkova, M.; Kichev, I.; Madurga, S.; Donkova, B.; Simeonov, V. Vibrational Analysis of Manganese(II) Oxalates Hydrates: An In Silico Statistical Approach. ACS Omega, 5, 2020, 9071–9077. https://doi.org/10.1021/acsomega.9b03434
  • Nedyalkova, M.; Madurga, S.; Tobiszewski, M.; Simeonov, V.    Calculating the Partition Coefficients of Organic Solvents in Octanol/Water and Octanol/Air. Journal Of Chemical Information And Modeling, 59, 2019, 2257–2263.  https://doi.org/10.1021/acs.jcim.9b00212
  • Tobiszewski, M.; Nedyalkova, M.; Madurga, S.; Pena-Pereira, F.; Namiesnik, J.; Simeonov, V.  Pre-selection and assessment of green organic solvents by clustering chemometric tools. Ecotoxicology And Environmental Safety, 147, 2018,       292-298. https://doi.org/10.1016/j.ecoenv.2017.08.057
  • Hristov, H.; Nedyalkova, M.; Madurga, S.; Simeonov, V.  Boron Oxide Glasses and Nanocomposites: Synthetic, Structural and Statistical. Journal Of Materials Science & Technology, 33, 2017, 535-540.   https://doi.org/10.1016/j.jmst.2016.07.016
  • Madurga, S.; Nedyallcova, M.; Mas, F.; Garces, J.L. Ionization and Conformational Equilibria of Citric Acid: Delocalized Proton Binding in Solution. Journal Of Physical Chemistry A, 121, 2017, 5894-5906.  https://doi.org/10.1021/acs.jpca.7b05089

 

2001-2005

  • Madurga S.; E. Vilaseca. 2005. Free energy and entropy calculations in the conformational equilibrium of 1,2-dichloroethane in water. Chem. Phys. Lett. 406:409-414

  • Madurga S.; E. Vilaseca. 2004. Solvent Effect on conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization. J. Phys. Chem. A 108:8439-8447.

  • Di Gregorio G.; G. La Manna; J.C. Paniagua; E. Vilaseca. 2004. Erratum to “Conformational analysis of N-hydroxyurea in the gas phase. J. Mol. Struct. (Theochem) 679(3):235-235.

  • Di Gregorio G.; G. La Manna; J.C. Paniagua; E. Vilaseca. 2004. Conformational analysis of N-hydroxyurea in the gas phase. J. Mol. Struct. (Theochem) 673:87-92.

  • Madurga S.; E. Vilaseca. 2002. Free energy calculations of conformational equilibrium of chorismate in water. The role of solute polarization. J. Phys. Chem. A 106:11822-11830.

  • Madurga S.; E. Vilaseca. 2001. SCRF study of the conformational equilibrium of chorismate in water. Phys. Chem. Chem. Phys 3:3548-3554.

  • Akopyan S.; H. Bertagnolli; I. Boyarskaya; D. Leicht; R. Merkle; L. Solovieva; E. Vilaseca. 2001. IR spectra and microstructure of electrolyte solutions. Dependence of spectroscopic characteristics of solvated molecules on composition of solvates in the system CH3CN-Mg (ClO4)2-DMF. Phys. Chem. Chem. Phys. 3:2098-2104.

1991-2000

  • Madurga S.; J.C. Paniagua; E. Vilaseca. 2000. Solvent effect on conformational equilibrium: a Monte Carlo study of 1,3-dichloropropane in carbon tetrachloride. Chem. Phys. 255:123-136.

  • Vilaseca E. 1999. A point-to-point Monte Carlo study of the conformational equilibrium of 1,2-dichloroethane in carbon tetrachloride. Mol. Phys. 97:667-676.

  • Vilaseca E. 1999. Erratum to Solvent effect on conformational equilibrium: A Monte Carlo study of 1, 2-dichloroethane in carbon tetrachloride. J. Chem. Phys. 110:5473-5473.

  • Vilaseca E. 1996. Solvent effect on conformational equilibrium: A Monte Carlo study of 1, 2-dichloroethane in carbon tetrachloride. J. Chem. Phys. 104:4243-4257.

  • Solovieva L.A.; S.Kh. Akopyan; E. Vilaseca. 1994. Determination of ion association constants by means of IR absorption band intensities of the molecules forming the first coordination spheres of the cations. Spectrochimica Acta A 50A:683-688.

  • Vilaseca E. 1993. Conformational analysis and dipole moments of dimethyl esters of some simple dicarboxylic acids. A Monte Carlo study. J. Phys. Chem. 97:1684-1693.

1986-1990

  • Alemany P.; E. Vilaseca. 1990. Monte Carlo study of lactone formation kinetics. J. Mol. Struct., 239:193-203.

  • Alemany P.; E. Vilaseca. 1989. Monte Carlo study of the benzene effect on the dipole moment of 1,2-dichloroethane. Chem. Phys. Lett. 156:525-532.

  • Vilaseca E. 1988. Monte Carlo evaluation of TST rate constants of elementary processes. J. Mol. Struct. (Theochem) 166:393-396.

  • Alemany P.; E. Vilaseca. 1988. Monte Carlo simulation of 1, 2-dichloroethane in dilute benzene solution. J. Mol. Struct. (Theochem) 181:345-352.

  • Vilaseca E. 1988. A Monte Carlo study of the dipole moment of a,w-dichloroalkanes and a,w-dibromoalkanes. J. Mol. Struct. (Theochem) 168:147-160.

  • Vilaseca E.; E. Perez; F. Mata. 1988. The use of conformational minima methods in the calculation of conformational dependent properties of non-rígid molecules: the mean dipole moment of malonic acid. An. Quim. 84:334.

  • Vilaseca E.; E. Perez; F. Mata. 1986. Evaluation of the dioxane effect on the dipole moment of malonic acid. Chem. Phys. Lett. 123:305-310.