BioPhysChem

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. DOI
  • 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. DOI
  • 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. DOI
  • 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. DOI
  • 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. DOI
  • Madurga, S.; Nedyalkova, 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. DOI

2001-2005

  • Madurga, S.; Vilaseca, E. Free energy and entropy calculations in the conformational equilibrium of 1,2-dichloroethane in water. Chem. Phys. Lett., 406, 2005, 409-414.
  • Madurga, S.; Vilaseca, E. Solvent Effect on conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization. J. Phys. Chem. A, 108, 2004, 8439-8447.
  • Di Gregorio, G.; La Manna, G.; Paniagua, J.C.; Vilaseca, E. Erratum to “Conformational analysis of N-hydroxyurea in the gas phase.” J. Mol. Struct. (Theochem), 679(3), 2004, 235-235.
  • Di Gregorio, G.; La Manna, G.; Paniagua, J.C.; Vilaseca, E. Conformational analysis of N-hydroxyurea in the gas phase. J. Mol. Struct. (Theochem), 673, 2004, 87-92.
  • Madurga, S.; Vilaseca, E. Free energy calculations of conformational equilibrium of chorismate in water. The role of solute polarization. J. Phys. Chem. A, 106, 2002, 11822-11830.
  • Madurga, S.; Vilaseca, E. SCRF study of the conformational equilibrium of chorismate in water. Phys. Chem. Chem. Phys., 3, 2001, 3548-3554.
  • Akopyan, S.; Bertagnolli, H.; Boyarskaya, I.; Leicht, D.; Merkle, R.; Solovieva, L.; Vilaseca, E. 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, 2001, 2098-2104.

1991-2000

  • Madurga, S.; Paniagua, J.C.; Vilaseca, E. Solvent effect on conformational equilibrium: a Monte Carlo study of 1,3-dichloropropane in carbon tetrachloride. Chem. Phys., 255, 2000, 123-136.
  • Vilaseca, E. A point-to-point Monte Carlo study of the conformational equilibrium of 1,2-dichloroethane in carbon tetrachloride. Mol. Phys., 97, 1999, 667-676.
  • Vilaseca, E. Erratum to Solvent effect on conformational equilibrium: A Monte Carlo study of 1,2-dichloroethane in carbon tetrachloride. J. Chem. Phys., 110, 1999, 5473-5473.
  • Vilaseca, E. Solvent effect on conformational equilibrium: A Monte Carlo study of 1,2-dichloroethane in carbon tetrachloride. J. Chem. Phys., 104, 1996, 4243-4257.
  • Solovieva, L.A.; Akopyan, S.Kh.; Vilaseca, E. 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, 1994, 683-688.
  • Vilaseca, E. Conformational analysis and dipole moments of dimethyl esters of some simple dicarboxylic acids. A Monte Carlo study. J. Phys. Chem., 97, 1993, 1684-1693.

1986-1990

  • Alemany, P.; Vilaseca, E. Monte Carlo study of lactone formation kinetics. J. Mol. Struct., 239, 1990, 193-203.
  • Alemany, P.; Vilaseca, E. Monte Carlo study of the benzene effect on the dipole moment of 1,2-dichloroethane. Chem. Phys. Lett., 156, 1989, 525-532.
  • Vilaseca, E. Monte Carlo evaluation of TST rate constants of elementary processes. J. Mol. Struct. (Theochem), 166, 1988, 393-396.
  • Alemany, P.; Vilaseca, E. Monte Carlo simulation of 1,2-dichloroethane in dilute benzene solution. J. Mol. Struct. (Theochem), 181, 1988, 345-352.
  • Vilaseca, E. A Monte Carlo study of the dipole moment of a,w-dichloroalkanes and a,w-dibromoalkanes. J. Mol. Struct. (Theochem), 168, 1988, 147-160.
  • Vilaseca, E.; Perez, E.; Mata, F. 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, 1988, 334.
  • Vilaseca, E.; Perez, E.; Mata, F. Evaluation of the dioxane effect on the dipole moment of malonic acid. Chem. Phys. Lett., 123, 1986, 305-310.