Molecular liquids and ionic solutions

Water, alcohols, amides,... Influence of the H-bonds on the structure and dynamic properties.

Solvent effects on the interionic interactions and the ionic interconversion processes. Electrolytes. Biomolecules in solution.

1- Computer simulation study of ion-water and water-water hydrogen bonds in sulfuric acid solutions at low temperatures
Canales, M.; Guardia, E.
Journal of Molecular Liquids 347 118351 (2022)

2- Thermodynamic properties of a molecular dipolar liquid using the two-phase thermodynamic approach
Palomar, R. and Sese, G.
Physical Chemistry Chemical Physics 23 26524-26533 (2021)

3- Orientational dynamics in methanol: influence of temperature and hydrogen bonding
Ortiz de Urbina, J. ; Sese, G.
Journal of Molecular Liquids 301 112374 (2020)

4- Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: a molecular dynamics approach
Skarmoutsos, I. ; Guardia, E.
Journal of Chemical Physics 152 234501 (2020)

5- Water-water and ion-water hydrogen bonding in sulfuric acid solutions
Canales, M. ; Guardia, E.
Journal of Molecular Liquids 293 111463 (2019)

6- Free energy and entropy of a dipolar liquid by computer simulations
Palomar, R. ; Sese, G.
Journal of Chemical Physics 148 084504 (2018)

7- Influence of hydrogen bonds and temperature on dielectric properties
Ortiz de Urbina, J. ; Sese, G.
Physical Review E 94 012605 (2016)

8- On the positional and orientational order of water and methanol around indole: a study on the microscopic origin of solubility
Henao, A. ; Johnston, A. ; Guardia, E. ; McLain, S. ; Pardo, L.
Physical Chemistry Chemical Physics 18 23006-23016 (2016)

9- A comparative molecular dynamics study of sulfuric and methanesulfonic acids
Canales, M. ; Guardia, E.
Journal of Molecular Liquids 224 1064-1073 (2016)

10- Characterizing ordering in liquids: An information theoretic approach
Pardo, L. ; Henao, A. ; Vispa, A.
Journal of non-crystalline solids 407 220-227 (2015)

11- Short range order of CCl4: RMC and MD methods
Silva-Santisteban, A. ; Henao, A. ; Pothoczki, S. ; Bermejo, F. ; Tamarit, J. Ll. ; Guardia, E. ; Cuello, G. ; Pardo, L.
Journal of physics: conference series 549 012014 (2014)

12- Competing structures within the first shell of liquid C2Cl6: a molecular dynamics study
Henao, A. ; Pothoczki, S. ; Canales, M. ; Guardia, E. ; Pardo, L.
Journal of Molecular Liquids 190 121-125 (2014)

13- Molecular dynamics simulation study of methanesulfonic acid
Canales, M. ; Aleman, C.
Journal of Physical Chemistry B 118 3423-3430 (2014)

14- Rotational dynamics of a dipolar supercooled liquid
Sese, G. ; Ortiz de Urbina, J. ; Palomar, R.
Journal of Chemical Physics 137 114502 (2012)

15- Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
Sala, J. ; Guardia, E. ; Marti, J.
Journal of Chemical Physics 132 214505 (2010)

16- Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: a molecular dynamics simulation study - art. no. 014504
Skarmoutsos, I. ; Guardia, E. ; Samios, J.
Chemical Physics 133 014504 (2010)

17- Microscopic dynamics of supercooled low weight alcohols
Palomar, R. ; Sese, G.
Journal of Chemical Physics 133 044501 (2010)

18- Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen-bonding network and its effect on single reorientational dynamics
Skarmoutsos, I. ; Guardia, E.
Journal of Physical Chemistry B 113 8898-8910 (2009)

19- Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
Skarmoutsos, I. ; Guardia, E.
Journal of Physical Chemistry B 113 8887-8897 (2009)

20- On ion and molecular polarization of halides in water
Guardia, E. ; Skarmoutsos, I. ; Masia, M.
Journal of Chemical Theory and Computation 5 1449-1453 (2009)

21- Is there a common orientational order for the liquid phase of tetrahedral molecules?
Rey, R.
Journal of Chemical Physics 131 4502-4502 (2009)

22- Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
Rodriguez, J. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Physical Chemistry B 112 8990-8998 (2008)

23- Study of spatial correlations in a supercooled molecular system
Palomar, R. ; Sese, G.
Journal of Chemical Physics 129 45051-45059 (2008)

24- Dynamic heterogeneities in a supercooled diatomic molecular system
Palomar, R. ; Sese, G.
Physical Review E 75 1505 (2007)

25- Quantitative characterization of orientational order in liquid carbon tetrachloride
Rey, R.
Journal of Chemical Physics 126 164506 (2007)

26- Special issue: selected papers on molecular liquids presented at the annual meeting of the EMLG/JMLG 2006, held in Barcelona, Spain: preface
Guardia, E.
Journal of Molecular Liquids 136 183-183 (2007)

27- Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study
Guardia, E. ; Marti, J. ; Padro, J.
Theoretical chemistry accounts 115 161-169 (2006)

28- Polarization damping in halide-water dimers
Masia, M. ; Probst, M. ; Rey, R.
Chemical Physics Letters 420 267-270 (2006)

29- The role of hydrogen bonding in supercooled methanol
Palomar, R. ; Sese, G.
Journal of Physical Chemistry B 109 499-507 (2005)

30- A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
Guardia, E. ; Marti, J. ; Garcia, L. ; Laria, D.
Journal of Molecular Liquids 117 63-67 (2005)

31- Ethylene carbonate-Li+: a theoretical study of structural and vibrational properties in gas and liquid phases
Masia, M. ; Probst, M. ; Rey, R.
Journal of Physical Chemistry B 108 2016-2027 (2004)

32- Computational study of g-butyrolactone and Li+/g-butyrolactone in gas and liquid phases
Masia, M. ; Rey, R.
Journal of Physical Chemistry B 108 17992-18002 (2004)

33- Vibrational relaxation in liquid chloroform following ultrafast excitation of the CH fundamental
Sibert, I. ; Rey, R.
Journal of Chemical Physics 116 237-257 (2002)

34- Transition path sampling study of the local molecular structure in the aqueous solvation of sodium-chloride
Marti, J.
Molecular simulation 27 169-185 (2001)

35- Fluctuating charge study of polarization effects in chlorinated organic liquids
Llanta, E. ; Ando, K. ; Rey, R.
Journal of Physical Chemistry B 105 7783-7791 (2001)

36- Molecular dynamics studies of supercooled ethanol
Sese, G. ; Palomar, R.
Journal of Chemical Physics 114 9975-9981 (2001)

37- Collision induced absorption in liquid carbon tetrachloride
Llanta, E. ; Rey, R.
Chemical Physics Letters 340 173-178 (2001)

38- Structure of liquid ethylene glycol: a molecular dynamics simulation study with different force fields
Saiz, L. ; Padro, J. ; Guardia, E.
Journal of Chemical Physics 114 3187-3199 (2001)

39- Self-dynamic structure factor of dense liquids: Theory and simulation
Canales, M.
Physical Review E 63 011207 (2001)

40- Stochastic transition pathways in the aqueous sodium chloride dissociation process
Marti, J. ; Csajka, F. ; Chandler, D.
Chemical Physics Letters 328 169-176 (2000)

41- Dielectric properties of liquid ethanol: a computer simulation study
Saiz, L. ; Guardia, E. ; Padro, J.
Journal of Chemical Physics 113 2814-2822 (2000)

42- The aqueous solvation of sodium chloride: a Monte Carlo transition path sampling study
Marti, J. ; Csajka, F.
Journal of Chemical Physics 113 1154-1161 (2000)

43- X-ray diffraction by molecular liquids vs molecular dynamics calculations on methylchloromethane compounds: (CH3)4-nCCln
Rey, R. ; Pardo, L. ; Llanta, E. ; Ando, K. ; Lopez, D. ; Tamarit, J. Ll. ; Del Barrio, M.
Journal of Chemical Physics 112 7505-7517 (2000)

44- On the solvation shell of Na+ and Cl- ions in acetonitrile: a computer simulation study
Guardia, E. ; Pinzón, R.
Journal of Molecular Liquids 85 33-44 (2000)

45- Dynamical properties of lennard jones fluids and liquid metals
Canales, M.
Physical Review E 60 551-558 (1999)

46- Molecular dynamics simulation of Mg2+ and Ca2+ ions in water
Guardia, E. ; Sese, G. ; Padro, J. ; Kalko, S.
Journal of solution chemistry 28 1113-1126 (1999)

47- Molecular dynamics simulation study of the hydration of the alaniine dipeptide
Susana, G. ; Guardia, E. ; Padro, J.
Journal of Physical Chemistry B 103 3935-3941 (1999)

48- Dynamics and hydrogen bonding in liquid ethanol
Leonor, S. ; Padro, J. ; Guardia, E.
Molecular physics 97 897-906 (1999)

49- Static structure and dynamics of the liquid LiNa and LiMg alloys
Canales, M. ; González, D. ; Gonzalez, L.
Physical Review E 58 4747-4757 (1998)

50- Solvation dynamics: the role of hydrogen bonding
Sese, G. ; Padro, J.
Journal of Chemical Physics 108 6347-6352 (1998)

51- Hydration and dynamics of a tetramethylammonium ion in water: a computer simulation study
Garcia, L. ; Guardia, E.
Journal of Physical Chemistry B 102 7448-7454 (1998)

52- Generalized Langevin dynamics simulations of NaCl electrolyte solutions
Canales, M. ; Sese, G.
Journal of Chemical Physics 109 6004-6011 (1998)

53- Static and dynamic structure of liquid metals:role of the different park of the interaction pscential
Canales, M. ; Padro, J.
Physical Review E 56 1759-1764 (1997)

54- Structure and dynamics of liquid ethanol
Saiz, L. ; Padro, J. ; Guardia, E.
Journal of Physical Chemistry B 101 78-86 (1997)

55- Hydrogen bonding in liquid alcohols: a computer simulation study
Padro, J. ; Saiz, L. ; Guardia, E.
Journal of molecular structure 416 243-248 (1997)

56- On the mode-compling theory for the velocity autocorrelation fuctions of simple liquids
Canales, M. ; Padro, J.
Journal of Physics: Condensed Matter 9 11009-11021 (1997)

57- Molecular dynamics simulation of limg and lina alloys
Canales, M. ; Giro, A. ; Padro, J.
Journal of non-crystalline solids 205-207 907-910 (1996)

58- Molecular dynamics simulation of HCl in liquid Ar
Padro, J. ; Guardia, E.
Journal of Molecular Liquids 70 199-213 (1996)

59- On the structure and dynamic properties of aqueous solutions: molecular dynamics simulation study of Cl and CI2- in water
Guardia, E. ; Padro, J.
Molecular simulation 17 83-94 (1996)

60- Simulació i estudi de sistemes de partícules
Sese, G.
TERAFLOP: Revista del Centre de Supercomputació de Catalunya 1 2-2 (1996)

61- On the influence of the ionic charge on the mean force potencial of ion pairs in water
Guardia, E. ; Padro, J.
Journal of Chemical Physics 104 83-94 (1996)

62- Atomic dynamics in liquid lithium a theoretical study
Gonzalez, L. ; Canales, M.
Zeitschrift für Physik B 100 601-611 (1996)

63- Molecular dynamics study of Na+ and Cl- in methanol
Sese, G. ; Guardia, E. ; Padro, J.
Journal of Chemical Physics 105 8826-8834 (1996)

64- Ionic association of Na+-Cl-, Na+-Na+ and Cl--Cl- in methanol: mean force potentials and friction kernels
Sese, G. ; Guardia, E. ; Padro, J.
Journal of Physical Chemistry 99 12647-12654 (1995)

65- Hydrogen bonding influence on the intermolecular vibrational spectra of liquid methanol
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Molecular Liquids 64 12647-12654 (1995)

66- Molecular dynamics calculation of the infrared spectra in liquid h2o-d2o mixtures
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Molecular Liquids 62 17-31 (1994)

67- Far-infrared spectra of HCl in dense Ar and time-dependent anisotropic potential autocorrelation functions: a molecular dynamics study
Medina, A. ; Calvo, A. ; Velasco, S. ; Guardia, E.
Journal of Chemical Physics 100 252-261 (1994)

68- On hydrogen bonding effects in liquid methanol: a molecular dynamics simulation study
Guardia, E. ; Sese, G. ; Padro, J.
Journal of Molecular Liquids 62 1-16 (1994)

69- Computer simulation study of liquid lithium at 470 and 843 k
Canales, M. ; Gonzalez, L. ; Padro, J.
Physical Review E 50 3656-3669 (1994)

70- Dielectric properties and infrared spectra of liquid water: influence of the dynamic cross correlations
Marti, J. ; Guardia, E. ; Padro, J.
Journal of Chemical Physics 101 10883-10891 (1994)

71- Molecular dynamics simulation of liquid lithium
Canales, M. ; Giro, A.
Journal of Physics: Condensed Matter 5 3095-3102 (1993)

72- Mean force potential for the calcium-chloride ion pair in water
Guardia, E.
Journal of Chemical Physics 99 4229-4230 (1993)

73- Dynamical aspects of the Na+ - Cl- ion pair association in water
Rey, R. ; Guardia, E.
Journal of Physical Chemistry 96 4712-4718 (1992)

74- Na+-Na+ and Cl--Cl- ion pairs in water: mean force potentials by constrained molecular dynamics
Guardia, E. ; Rey, R.
Journal of Chemical Physics 95 2823-2831 (1991)

75- Computer simulation study of the dynamical cross-correlations in liquids
Padro, J. ; Trullas, J. ; Sese, G.
Molecular Physics 72 1035-1049 (1991)

76- Potential of mean force by constrained molecular dynamics: a sodium-chloride ion-pair in water
Guardia, E. ; Rey, R.
Chemical Physics 155 187-195 (1991)

77- On the description of atomic motions in dense fluids by the generalized Langevin equation: statistical properties of random forces
Sese, G. ; Guardia, E.; Padro, J.A.
Journal of Statistical Physics 60 501-518 (1990)

78- Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules
Guardia, E.
Journal of Physical Chemistry 94 6049-6055 (1990)

79- Molecular dynamics simulation of ferrous and ferric ions in water
Guardia, E.
Chemical Physics 144 353-362 (1990)

80- Fractal analysis of atomic motions
Canales, M.
Molecular Physics 68 423-426 (1990)

81- On the use of different memory functions in generalized Langevin dynamics simulationof interacting particles
Padró, J.A.; Guàrdia, E.; Sesé, G.
Molecular Physics 63 355-364 (1988)

82- Time correlation functions in isotopic liquid mixtures
Padró, J.A.; Canales, M.; Sesé, G.; Giró, A.
Physica A 148 253-266 (1987)

83- On the reliability of Langevin dynamics. Simulation of liquid isotopic mixtures.
Padró, J. A.; Guàrdia, E.; Sesé, G.
Physics Letters 115A 132-134 (1986)

84- Langevin dynamics simulation of L-J liquids: an analysis of solute concentration influence
Padro, J.; Guardia, E.; Giro, A.
Molecular Physics 57 687 (1986)