M. Sega, B. Fábián, and P. Jedlovszky, Layer-by-layer and intrinsic analysis of molecular and thermodynamic properties across soft interfaces, J. Chem. Phys, vol.143, p.5, 2015.

B. Fábián, M. V. Sencanski, I. N. Cvijetic, P. Jedlovszky, and G. Horvai, Dynamics of the Water Molecules at the Intrinsic Liquid Surface as Seen from Molecular Dynamics Simulation and ITIM Analysis, vol.120, p.6, 2016.

, Pressure Profile Calculation with Mesh Ewald Methods, M. Sega, B. Fábián, P

. Jedlovszky, J. Chem. Theory Comput, vol.12, issue.9, p.1, 2016.

M. Sega, B. Fábián, G. Horvai, and P. Jedlovszky, How the Surface Tension of Various Liquids is Distributed along the Interface Normal?, J. Phys. Chem. C, vol.120, issue.48, p.13, 2016.

B. Fábián, M. Sega, V. Voloshin, N. Medvedev, and P. Jedlovszky, Lateral Pressure Profile and Free Volume Properties in Phospholipid Membranes Containing Anesthetics, vol.121, p.6, 2017.

, Single particle Dynamics at the Intrinsic Surface of Various Apolar, Aprotic Dipolar and Hydrogen Bonding Liquids, As Seen from Computer Simulations

G. Sega, P. Horvai, and . Jedlovszky, 5582-5594 -IF: 3.146; IR: 1 [S7] Relation Between the Liquid Spinodal Pressure and the Lateral Pressure Profile at the Liquid-Vapor Interface, J. Phys. Chem. Lett, vol.121, issue.22, p.1, 2017.

. Non-zero, Ideal Gas Contribution to the Surface Tension of Water

P. Fábián and . Jedlovszky, 2608-2612 -IF: 8.709; IR: 2 [S9] Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations, ACS Earth and Space Chemistry, vol.8, issue.12, 2017.

, Pytim: a python package for the interfacial analysis of molecular simulations

G. Sega, B. Hantal, P. Fábián, J. Jedlovszky, and . Comp, Chem, 2018.

, Floating Patches of HCN at the Surface of Their Aqueous Solutions -Can They

&. Make, ?. Hcn-world"-plausible, B. Fábián, M. Szöri, and P. Jedlovszky, J. Phys. Chem. C, vol.118, issue.37, p.6, 2014.

B. Fábián, M. Darvas, S. Picaud, M. Sega, P. Jedlovszky-;-b.-fábián et al., -IF: 3.906; IR: 10 [SN3] Properties of the Liquid-Vapor Interface of Acetone-Water Mixtures. A Computer Simulation and ITIM Analysis Study, Effect of anaesthetics on the properties of a lipid membrane in the biologically relevant phase. A computer simulation study, vol.17, p.1, 2015.

, Adsorption of Fluorinated Methane Derivatives at the Surface of Ice under

, Tropospheric Conditions, As Seen from Grand Canonical Monte Carlo Simulations, I

B. Sumi, S. Fábián, P. Picaud, and . Jedlovszky, J. Phys. Chem. C, vol.120, issue.31, p.1, 2016.

, Miscibility and Thermodynamics of Mixing of Different Models of Formamide

B. Kiss, B. Fábián, and P. Jedlovszky, J. Phys. Chem. B, vol.IR, issue.29, p.1, 2017.

?. , K. Korcsok, M. Szöri, B. Fábián, S. Picaud et al., Multiscale Modeling of Interfacial Oxidation Mechanism at Air/Organic Interface: Reactions of CH 2 --CH-Terminated Self-Assembled Monolayer with OH?, O 3 , and HO 2, J. Phys. Chem. C, vol.122, issue.18, p.0, 2018.
URL : https://hal.archives-ouvertes.fr/hal-02469042

B. Kiss, B. Fábián, A. Idrissi, M. Szöri, and P. Jedlovszky, Investigation of the Liquid-Vapor Interface of Water-Formamide Mixtures by Computer Simulation and Intrinsic Surface Analysis, J. Phys. Chem. C, 2018.
URL : https://hal.archives-ouvertes.fr/hal-02129992

M. Allen and D. Tildesley, Computer Simulation of Liquids, 1989.

T. Young, Philosophical transactions of the Royal Society of London 1802, vol.92, pp.12-48

A. Arons and M. Peppard, American Journal of Physics, vol.33, pp.367-374, 1965.

S. Malin, Nature Loves to Hide: Quantum Physics and Reality, a Western Perspective, 2003.

E. Schrödinger, Annalen der Physik, vol.384, pp.361-376, 1926.

T. Hey and P. Walters, The New Quantum Universe, 2003.

L. Hand and J. Finch, Analytical Mechanics, 1998.

A. Leach, Molecular Modelling: Principles and Applications, 2001.

D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, p.333, 2009.

K. Tosio, Journal of the Physical Society of Japan, vol.5, pp.435-439, 1950.

W. Kutzelnigg, Molecular Physics, vol.90, pp.909-916, 1997.

J. C. Tully, Faraday Discussions, vol.110, pp.407-419, 1998.

P. A. Dirac, Proceedings of the Cambridge Philosophical Society, vol.26, p.376, 1930.

D. Bohm, Quantum Theory, 1989.

L. Landau, E. Lifshitz, and . Mechanics, , 1982.

L. Landau and E. Lifshitz, Statistical Physics, 2013.

J. Gibbs, Elementary Principles in Statistical Mechanics, C. Scribner's sons, 1902.

L. Boltzmann, Über die mechanische Bedeutung des zweiten Hauptsatzes der Wärmetheorie: (vorgelegt in der Sitzung am 8. Februar 1866), p.1866

P. Atkins and J. De-paula, Atkins' Physical Chemistry, 2010.

D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2001.

N. Ashcroft and N. Mermin, , 1976.

N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, The journal of chemical physics, vol.21, pp.1087-1092, 1953.

M. Praprotnik and D. Jane?i?, The Journal of chemical physics, vol.122, p.174103, 2005.

L. Verlet, Physical review, vol.159, p.98, 1967.

P. P. Ewald, Annalen der Physik, vol.369, pp.253-287, 1921.

S. W. De-leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. Lond. A 1980, vol.373, pp.27-56

T. Darden, D. York, and L. Pedersen, The Journal of chemical physics, vol.98, pp.10089-10092, 1993.

U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee et al., The Journal of chemical physics, vol.103, pp.8577-8593, 1995.

R. Hockney and J. Eastwood, Computer Simulation Using Particles, 1981.

R. Hockney, S. Goel, and J. Eastwood, Journal of Computational Physics, vol.14, pp.148-158, 1974.

H. Berendsen and W. Van-gunsteren, Molecular-dynamics simulation of statistical-mechanical systems, pp.43-65, 1986.

S. Nosé, Molecular Physics, vol.52, pp.255-268, 1984.

W. G. Hoover, Phys. Rev. A, vol.31, pp.1695-1697, 1985.

M. Parrinello and A. Rahman, Journal of Applied physics, vol.52, pp.7182-7190, 1981.

G. J. Martyna, M. L. Klein, and M. Tuckerman, The Journal of chemical physics, vol.97, pp.2635-2643, 1992.

I. Mcdonald, Molecular Physics, vol.23, pp.41-58, 1972.

D. Adams, Molecular Physics, vol.28, pp.1241-1252, 1974.

D. Adams, Molecular Physics, vol.29, pp.307-311, 1975.

H. J. Stroud, E. Richards, P. Limcharoen, and N. G. Parsonage, Journal of the Chemical Society Faraday Transactions, vol.1, pp.942-954, 1976.

B. Smit, The Journal of Physical Chemistry, vol.99, pp.5597-5603, 1995.

M. Mezei, Molecular Physics, vol.40, pp.901-906, 1980.

J. Rowlinson and B. Widom, Molecular Theory of Capillarity, 2002.

S. Poisson, Nouvelle théorie de l'action capillaire, Bachelier père et fils, p.1831

T. Reed and K. Gubbins, Applied statistical mechanics: thermodynamic and transport properties of fluids, 1973.

F. Buff, R. Lovett, and F. Stillinger, Physical Review Letters, vol.15, p.621, 1965.

J. Penfold, Reports on Progress in Physics, vol.64, p.777, 2001.

D. L. Heath, J. K. Percus, J. Stat, and . Phys, , vol.49, pp.319-330, 1987.

I. Benjamin, Physical review letters, vol.73, p.2083, 1994.

T. Chang and L. X. Dang, The Journal of chemical physics, vol.104, pp.6772-6783, 1996.

S. Paul and A. Chandra, The Journal of chemical physics, vol.123, p.184706, 2005.

L. B. Pártay, G. Hantal, P. Jedlovszky, Á. Vincze, and G. Horvai, J. Comput. Chem, vol.29, pp.945-956, 2008.

P. Jedlovszky, M. P?edota, and I. Nezbeda, Molecular Physics, vol.104, pp.2465-2476, 2006.

M. Tarek and D. J. Tobias, Physical Review Letters, vol.88, p.138101, 2002.

C. F. Lopez, S. O. Nielsen, M. L. Klein, and P. B. Moore, The Journal of Physical Chemistry B, vol.108, pp.6603-6610, 2004.

J. Chowdhary and B. M. Ladanyi, J. Phys. Chem. B, p.15442, 2006.

M. Sega, S. S. Kantorovich, P. Jedlovszky, M. ;. Jorge, D. Willard et al., J. Phys. Chem. B, vol.138, pp.1954-1958, 2010.

L. B. Pártay, G. Horvai, and P. Jedlovszky, J. Phys. Chem. C, p.21681, 2010.

M. Sega and G. , Phys. Chem. Chem. Phys, vol.19, pp.18968-18974, 2017.

N. Michaud-agrawal, E. J. Denning, T. B. Woolf, and O. Beckstein, J. Comput. Chem, vol.32, pp.2319-2327, 2011.

M. Jorge, P. Jedlovszky, and M. N. Cordeiro, J. Phys. Chem. B, vol.114, pp.11169-11179, 2010.

M. Sega, Phys. Chem. Chem. Phys, vol.18, pp.23354-23357, 2016.

J. L. Bentley, Commun. ACM Sept, vol.18, pp.509-517, 1975.

H. Edelsbrunner and E. P. Mücke, ACM Transactions on Graphics, vol.13, pp.43-72, 1994.

B. Delaunay, Izv. Akad. Nauk SSSR Otdelenie Matematicheskii i Estestvennyka Nauk, vol.7, pp.1-2, 1934.

C. B. Barber, D. P. Dobkin, and H. Huhdanpaa, ACM Transactions on Mathematical Software, vol.22, pp.469-483, 1996.

H. Si, ACM Trans. Math. Softw, vol.11, p.36, 2015.

M. Rosenblatt, The Annals of Mathematical Statistics, vol.27, pp.832-837, 1956.

E. Parzen, The annals of mathematical statistics, vol.33, pp.1065-1076, 1962.

T. Lewiner, H. Lopes, A. W. Vieira, and G. Tavares, Journal of graphics tools, vol.8, pp.1-15, 2003.

W. E. Lorensen and H. E. , Cline in ACM siggraph computer graphics, vol.21, pp.163-169, 1987.

S. Van-der-walt, J. L. Schönberger, J. Nunez-iglesias, F. Boulogne, J. D. Warner et al., PeerJ, 2014.

M. Ester, H. Kriegel, J. Sander, and X. Xu, Kdd, vol.96, pp.226-231, 1996.

A. Idrissi, I. Vyalov, N. Georgi, and M. Kiselev, J. Phys. Chem. B, vol.117, pp.12184-12188, 2013.

J. Macqueen, Proceedings of the fifth Berkeley symposium on mathematical statistics and probability, vol.1, pp.281-297, 1967.

S. Lloyd, IEEE transactions on information theory, vol.28, pp.129-137, 1982.

E. Chacón and P. Tarazona, Phys. Rev. Lett, vol.91, p.166103, 2003.

E. Lindahl and O. Edholm, Phys. Rev. E: Stat. Phys. Plasmas Fluids Relat. Interdiscip. Top, vol.57, p.791, 1998.

K. Aman, E. Lindahl, O. Edholm, P. Håkansson, and P. O. Westlund, Biophys. J, vol.84, p.102, 2003.

P. Liu, E. Harder, and B. Berne, J. Phys. Chem. B, p.6595, 2004.

J. B. Bühn, P. A. Bopp, and M. J. Hampe, Fluid Phase Equilib, vol.224, p.221, 2004.

M. Sega, R. Vallauri, and S. Melchionna, Phys. Rev. E, vol.72, p.41201, 2005.

S. Y. Bhide and M. L. Berkowitz, J. Chem. Phys, p.224702, 2005.

I. Benjamin, Reactivity and Dynamics at Liquid Interfaces, vol.28, 2015.

J. Chowdhary and B. M. Ladanyi, J. Phys. Chem. B, p.6259, 2008.

D. Duque, P. Tarazona, and E. Chacón, J. Chem. Phys, p.134704, 2008.

R. Delgado-buscalioni, E. Chacón, and P. Tarazona, Phys. Rev. Lett, p.106102, 2008.

R. Delgado-buscalioni, E. Chacón, and P. Tarazona, J. Phys.: Condens. Matter, vol.20, p.494229, 2008.

B. Fábián, M. V. Sencanski, I. N. Cv?etic, P. Jedlovszky, and G. Horvai, J. Phys. Chem. C, p.8578, 2016.

A. Geiger, F. H. Stillinger, and A. Rahman, J. Chem. Phys, p.4185, 1979.

H. E. Stanley and J. Teixeira, J. Chem. Phys, p.3404, 1980.

G. Pálinkás, E. Hawlicka, and K. Heinzinger, J. Phys. Chem, p.4334, 1987.

E. M. Duffy, D. L. Severance, and W. L. Jorgensen, J. Am. Chem. Soc, vol.114, p.7535, 1992.

J. M. Stubbs, J. J. Potoff, and J. I. Siepmann, J. Phys. Chem. B, p.17596, 2004.

H. J. Berendsen, J. R. Grigera, and T. Straatsma, J. Phys. Chem, p.6269, 1987.

H. J. Böhm, I. R. Mcdonald, and P. A. Madden, Mol. Phys, p.347, 1983.

R. Walser, A. E. Mark, W. F. Van-gunsteren, M. Lauterbach, and G. Wipff, J. Chem. Phys, vol.112, p.10450, 2000.

J. P. Ryckaert, G. Ciccotti, and H. J. Berendsen, J. Comput. Phys, p.327, 1977.

S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar et al., Bioinformatics, vol.29, p.845, 2013.

M. Jorge, P. Jedlovszky, and M. N. Cordeiro, J. Phys. Chem. C, p.11169, 2010.

M. Darvas, M. Jorge, M. N. Cordeiro, S. S. Kantorovich, M. Sega et al., J. Phys. Chem. B, p.117, 2013.

N. A. Rideg, M. Darvas, I. Varga, and P. Jedlovszky, Langmuir, vol.28, p.14944, 2012.

G. Hantal, M. Darvas, L. B. Pártay, G. Horvai, and P. Jedlovszky, J. Phys.: Condens. Matter, p.284112, 2010.

J. Chowdhary and B. M. Ladanyi, Phys. Rev. E, vol.77, p.31609, 2008.

P. Jedlovszky, J. Phys.: Condens. Matter, vol.16, p.5389, 2004.

A. Wakisaka, H. Abdoul-carime, Y. Yamamoto, and Y. Kiyozumi, J. Chem. Soc. Faraday Trans, vol.94, p.369, 1998.

S. Dixit, J. Crain, W. C. Poon, J. L. Finney, and A. K. Soper, Nature, p.829, 2002.

L. Dougan, S. P. Bates, R. Hargreaves, J. P. Fox, J. Crain et al., J. Chem. Phys, p.6456, 2004.

L. B. Pártay, P. Jedlovszky, Á. Vincze, and G. Horvai, J. Phys. Chem. B, p.5428, 2008.

A. Okabe, Spatial tessellations: concepts and applications of Voronoi diagrams, 2000.

G. F. Voronoi and J. R. Angew, , 1908.

N. Medvedev, . Sb-ras-russian, and . Novosibirsk, , 2000.

T. Kiang, Z. Astrophys, vol.63, p.433, 1966.

E. Pineda, P. Bruna, and D. Crespo, Phys. Rev. E, vol.70, p.66119, 2004.

L. Zaninetti, Phys. Lett. A, p.143, 1992.

S. Nihonyanagi, T. Ishiyama, T. K. Lee, S. Yamaguchi, M. Bonn et al., J. Am. Chem. Soc, p.133, 2011.

A. Vila-verde, P. G. Bolhuis, and R. K. Campen, J. Phys. Chem. B, p.9467, 2012.

D. Laage and J. T. Hynes, Chem. Phys. Lett, p.80, 2006.

U. Balucani, J. P. Brodholt, and R. Vallauri, J. Phys.: Condens. Matter, vol.8, p.6139, 1996.

J. Gullingsrud and K. Schulten, Biophys. J, vol.86, pp.3496-3509, 2004.

O. S. Ollila, H. J. Risselada, M. Louhivuori, E. Lindahl, I. Vattulainen et al., Phys. Rev. Lett, p.78101, 2009.

H. W. Hatch and P. G. Debenedetti, J. Chem. Phys, p.35103, 2012.

A. Torres-sánchez, J. M. Vanegas, and M. Arroyo, Phys. Rev. Lett, vol.114, p.258102, 2015.

R. S. Cantor, Biochemistry, vol.36, pp.2339-2344, 1997.

A. Imre, G. Mayer, G. Házi, R. Rozas, and T. Kraska, J. Chem. Phys, p.114708, 2008.

R. H. Templer, S. J. Castle, A. Curran, G. Rumbles, and D. R. Klug, Faraday Discuss, vol.111, pp.41-53, 1999.

J. Irving and J. G. Kirkwood, J. Chem. Phys, vol.18, pp.817-829, 1950.

A. Harasima, Adv. Chem. Phys, vol.1, pp.203-237, 1958.

P. Schofield and J. Henderson, Proc. Royal Soc. London. A, vol.379, pp.231-246, 1982.

J. Sonne, F. Y. Hansen, and G. H. Peters, J. Chem. Phys, p.124903, 2005.

M. Sega, B. Fábián, and P. Jedlovszky, J. Chem. Phys, p.114709, 2015.

L. Onsager, J. Am. Chem. Soc, vol.58, pp.1486-1493, 1936.

P. M. Kasson, B. Hess, and E. Lindahl, Chem. Phys. Lipids, vol.169, pp.106-112, 2013.

S. Ollila, M. T. Hyvönen, and I. Vattulainen, J. Phys. Chem. B, vol.111, pp.3139-3150, 2007.

J. M. Vanegas, A. Torres-sánchez, and M. Arroyo, J. Chem. Theory Comput, vol.10, pp.691-702, 2014.

A. J. Sodt and R. W. Pastor, J. Chem. Phys, p.234101, 2012.

J. W. Cooley and J. W. Tukey, Math. Comput, vol.19, pp.297-301, 1965.

M. Deserno and C. Holm, J. Chem. Phys, vol.109, pp.7678-7693, 1998.

J. Alejandre, D. J. Tildesley, G. Chapela, and J. , Chem. Phys, vol.102, pp.4574-4583, 1995.

C. Vega, J. Abascal, and I. Nezbeda, J. Chem. Phys, vol.125, p.34503, 2006.

J. Alejandre and G. A. Chapela, J. Chem. Phys, p.14701, 2010.

C. Vega and E. De-miguel, J. Chem. Phys, p.154707, 2007.

F. Chen and P. E. Smith, J. Chem. Phys, p.221101, 2007.

J. P. Hansen and I. R. Mcdonald, Theory of simple liquids, Second

P. H. Hünenberger, J. Chem. Phys, vol.116, pp.6880-6897, 2002.

R. C. Tolman, Phys. Rev, vol.11, pp.261-272, 1918.

J. P. Ryckaert and G. Ciccotti, J. Chem. Phys, p.7368, 1983.

G. Ciccotti and J. P. Ryckaert, Comput. Phys. Rep, vol.4, pp.346-392, 1986.

M. Sprik and G. Ciccotti, J. Chem. Phys, vol.109, pp.7737-7744, 1998.

S. Melchionna, Phys. Rev, vol.61, pp.6165-6170, 2000.

P. M. Chaikin and T. C. Lubensky, Principles of condensed matter physics, 1995.

R. B. Shirts, S. R. Burt, and A. M. Johnson, J. Chem. Phys, p.164102, 2006.

D. S. Corti, M. J. Uline, and D. W. Siderius, J. Chem. Phys, p.124301, 2008.

M. P. Eastwood, K. A. Stafford, R. A. Lippert, M. Ø. Jensen, P. Maragakis et al., J. Chem. Theory Comput, vol.6, pp.2045-2058, 2010.

R. W. Pastor, B. R. Brooks, and A. Szabo, Mol. Phys, vol.65, pp.1409-1419, 1988.

E. Hairer, G. Wanner, and C. Lubich-in-geom, Numer. Integr, pp.179-236, 2006.

M. Sega, B. Fábián, G. Horvai, and P. Jedlovszky, J. Phys. Chem. C, p.27468, 2016.

M. Sega, B. Fábián, and P. Jedlovszky, J. Chem. Theory Comput, vol.12, pp.4509-4515, 2016.

G. J. Gloor, G. Jackson, F. J. Blas, and E. De-miguel, J. Chem. Phys, p.134703, 2005.

A. Ghoufi and P. Malfreyt, J. Chem. Phys, vol.136, p.24104, 2012.

J. Hermans, H. J. Berendsen, W. F. Van-gunsteren, and J. P. Postma, Biopolymers, vol.23, pp.1513-1518, 1984.

W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys, p.926, 1983.

J. L. Abascal and C. Vega, J. Chem. Phys, p.234505, 2005.

M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys, vol.112, pp.8910-8922, 2000.

S. W. Rick, J. Chem. Phys, vol.120, p.6085, 2004.

A. Idrissi, G. Hantal, and P. Jedlovszky, Phys. Chem. Chem. Phys, p.8913, 2015.

H. Stanley, Introduction to phase transitions and critical phenomena, 1971.

R. Speedy and C. Angell, The Journal of chemical physics, vol.65, pp.851-858, 1976.

R. J. Speedy, The Journal of Physical Chemistry, vol.86, pp.982-991, 1982.

B. ,

P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Nature, vol.360, p.324, 1992.

P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Physical Review E, vol.48, p.3799, 1993.

S. Sastry, P. G. Debenedetti, F. Sciortino, and H. E. Stanley, Physical Review E, vol.53, p.6144, 1996.

P. A. Netz, F. W. Starr, H. E. Stanley, and M. C. Barbosa, The Journal of chemical physics, vol.115, pp.344-348, 2001.

M. Yamada, S. Mossa, H. E. Stanley, and F. Sciortino, Physical review letters, vol.88, 2002.

P. Gallo, M. Minozzi, and M. Rovere, Physical Review E, vol.75, p.11201, 2007.

T. Abbasi and S. Abbasi, Journal of Loss Prevention in the Process Industries, vol.20, pp.165-181, 2007.

A. Poullikkas, Progress in Nuclear Energy, vol.42, pp.3-10, 2003.

A. R. Imre, A. Baranyai, U. K. Deiters, P. T. Kiss, T. Kraska et al., International Journal of Thermophysics, vol.34, pp.2053-2064, 2013.

T. Nakabaru, T. Hashimoto, S. Matsuo, T. Setoguchi, and G. Rajesh, Journal of Thermal Science, vol.22, pp.209-215, 2013.

V. G. Baidakov and S. P. Protsenko, High temperature, vol.41, pp.195-200, 2003.

H. Stanley, C. Angell, U. Essmann, M. Hemmati, P. Poole et al., Physica A: Statistical Mechanics and its Applications, vol.205, pp.122-139, 1994.

A. R. Imre and T. Kraska, Physica B: Condensed Matter, vol.403, pp.3663-3666, 2008.

T. Kraska, F. Romer, and A. Imre, The Journal of Physical Chemistry B, vol.113, pp.4688-4697, 2009.

L. Rayleigh, The London Edinburgh and Dublin Philosophical Magazine and Journal of Science 1892, vol.33, pp.209-220

E. A. Mastny and J. J. De-pablo, The Journal of chemical physics, vol.127, 2007.

J. , The Journal of chemical physics, vol.109, pp.4885-4893, 1998.

A. Rahman, Physical Review, vol.136, p.405, 1964.

T. Bryk and A. Haymet, Molecular Simulation, vol.30, pp.131-135, 2004.

B. Guillot and Y. Guissani, The Journal of Chemical Physics, vol.114, pp.6720-6733, 2001.

P. J. Veld, A. E. Ismail, and G. S. Grest, The Journal of chemical physics, vol.127, p.144711, 2007.

S. Puchinskis and P. Skripov, International journal of thermophysics, vol.22, pp.1755-1768, 2001.

C. Kao, Pharmacological reviews, vol.18, pp.997-1049, 1966.

A. Lee, Nature, vol.262, p.545, 1976.

N. Franks and W. Lieb, Nature, vol.274, p.339, 1978.

N. Franks and W. Lieb, Nature, vol.367, p.607, 1994.

D. C. Mitchell, J. T. Lawrence, and B. J. Litman, Journal of Biological Chemistry, vol.271, pp.19033-19036, 1996.

L. Mullins, Chemical Reviews, vol.54, pp.289-323, 1954.

S. M. Johnson and K. W. Miller, Nature, vol.228, p.75, 1970.

M. K. Jain, N. Y. , .. Wu, and L. V. Wray, Nature, vol.255, p.494, 1975.

K. W. Miller and K. Y. Pang, Nature, vol.263, p.253, 1976.

J. Boggs, T. Yoong, and J. Hsia, Molecular pharmacology, vol.12, pp.127-135, 1976.

D. Haydon, B. Hendry, S. Levinson, and J. Requena, Nature, vol.268, p.356, 1977.

R. Ashcroft, H. Coster, and J. Smith, Nature, vol.269, p.819, 1977.

R. Ashcroft, H. Coster, and J. Smith, Biochimica et Biophysica Acta (BBA)-Biomembranes, vol.469, pp.13-22, 1977.

J. Trudell, D. Payan, J. Chin, and E. Cohen, Proceedings of the National Academy of Sciences, vol.72, pp.210-213, 1975.

B. J. Forrest and D. K. Rodham, Biochimica et Biophysica Acta (BBA)-Biomembranes, vol.814, pp.281-288, 1985.

P. Huang, E. Bertaccini, and G. H. Loew, Journal of Biomolecular Structure and Dynamics, vol.12, pp.725-754, 1995.

K. Oh and M. L. Klein, Bulletin of the Korean Chemical Society, vol.30, pp.2087-2092, 2009.

R. Reigada, The Journal of Physical Chemistry B, vol.115, pp.2527-2535, 2011.

Y. Moskovitz and H. Yang, Soft matter, vol.11, pp.2125-2138, 2015.

G. L. Turner and E. Oldfield, Nature, vol.277, pp.669-670, 1979.

N. Franks and W. Lieb, Journal of molecular biology, vol.133, pp.469-500, 1979.

J. L. Cascales, J. H. Cifre, and J. G. De-la-torre, J. Phys. Chem. B, vol.102, pp.625-631, 1998.

K. Tu, M. Tarek, M. L. Klein, and D. Scharf, Biophysical journal, vol.75, pp.2123-2134, 1998.

P. Chau, P. Jedlovszky, P. Hoang, and S. Picaud, Journal of Molecular Liquids, vol.147, pp.128-134, 2009.

J. Trudell, W. Hubbell, and E. Cohen, Biochimica et Biophysica Acta (BBA)-Biomembranes, vol.291, pp.321-327, 1973.

L. Koubi, M. Tarek, M. L. Klein, and D. Scharf, Biophysical journal, vol.78, pp.800-811, 2000.

R. D. Porasso, W. D. Bennett, S. Oliveira-costa, J. Lopez, and . Cascales, The Journal of Physical Chemistry B, vol.113, pp.9988-9994, 2009.

J. Chen, L. Chen, Y. Wang, X. Wang, and S. Zeng, Scientific reports, vol.5, p.17235, 2015.

F. H. Johnson and E. A. Flagler, Science, vol.112, pp.91-92, 1950.

M. Lever, K. Miller, W. Paton, and E. Smith, Nature, p.368, 1971.

M. Halsey and B. Wardley-smith, Nature, vol.257, p.811, 1975.

M. Darvas, P. N. Hoang, S. Picaud, M. Sega, and P. Jedlovszky, Physical Chemistry Chemical Physics, vol.14, pp.12956-12969, 2012.

B. Fábián, M. Darvas, S. Picaud, M. Sega, and P. Jedlovszky, Physical Chemistry Chemical Physics, vol.17, pp.14750-14760, 2015.

B. Griepernau and R. A. Böckmann, Biophysical journal, vol.95, pp.5766-5778, 2008.

J. F. Nagle, R. Zhang, S. Tristram-nagle, W. Sun, H. I. Petrache et al., , vol.70, pp.1419-1431, 1996.

O. Berger, O. Edholm, and F. Jähnig, Biophysical journal, vol.72, pp.2002-2013, 1997.

S. Leekumjorn and A. K. Sum, Biochimica et Biophysica Acta (BBA)-Biomembranes, vol.1768, pp.354-365, 2007.

L. D. Schuler, X. Daura, and W. F. Van-gunsteren, Journal of Computational Chemistry, vol.22, pp.1205-1218, 2001.

A. W. Schüttelkopf and D. M. Van-aalten, Acta Crystallographica Section D: Biological Crystallography, vol.60, pp.1355-1363, 2004.

C. Oostenbrink, A. Villa, A. E. Mark, and W. F. Van-gunsteren, Journal of computational chemistry, vol.25, pp.1656-1676, 2004.

D. Scharf and K. Laasonen, , vol.258, pp.276-282, 1996.

H. J. Berendsen, J. P. Postma, and W. F. Van-gunsteren, J. Hermans, pp.331-342, 1981.

M. G. Alinchenko, A. V. Anikeenko, N. N. Medvedev, V. P. Voloshin, M. Mezei et al., The Journal of Physical Chemistry B, vol.108, pp.19056-19067, 2004.

N. N. Medvedev, V. Voloshin, V. Luchnikov, and M. L. Gavrilova, Journal of computational chemistry, vol.27, pp.1676-1692, 2006.

N. Medvedev and V. , Voronoi Diagrams in Science and Engineering (ISVD), 2013 10th International Symposium on, pp.89-90, 2013.

M. Mezei, Molecular Simulation, vol.1, pp.327-332, 1988.

F. Aurenhammer, R. Klein, and D. Lee, Voronoi diagrams and Delaunay triangulations, 2013.

F. Cazals, H. Kanhere, and S. Loriot, ACM Transactions on Mathematical Software (TOMS), vol.38, p.3, 2011.

J. Liang, H. Edelsbrunner, P. Fu, P. V. Sudhakar, and S. Subramaniam, Proteins: Structure Function and Bioinformatics, vol.33, pp.1-17, 1998.

S. Sastry, D. S. Corti, P. G. Debenedetti, and F. H. Stillinger, Physical Review E, vol.56, p.5524, 1997.

V. Voloshin, A. V. Anikeenko, N. N. Medvedev, and A. , Geiger in Voronoi Diagrams in Science and Engineering (ISVD), Eighth International Symposium on, pp.170-176, 2011.

V. P. Voloshin, N. N. Medvedev, N. Smolin, A. Geiger, and R. Winter, Physical Chemistry Chemical Physics, vol.17, pp.8499-8508, 2015.

S. Marrink, R. Sok, and H. Berendsen, The Journal of chemical physics, vol.104, pp.9090-9099, 1996.

P. Jedlovszky and M. Mezei, Journal of the American Chemical Society, vol.122, pp.5125-5131, 2000.

E. Falck, M. Patra, M. Karttunen, M. T. Hyvönen, and I. Vattulainen, The Journal of chemical physics, vol.121, pp.12676-12689, 2004.

M. Kupiainen, E. Falck, S. Ollila, P. Niemelä, A. Gurtovenko et al., Journal of Computational and theoretical nanoscience, vol.2, pp.401-413, 2005.

P. Jedlovszky and M. Mezei, The Journal of Chemical Physics, vol.111, pp.10770-10773, 1999.

P. Jedlovszky and M. Mezei, The Journal of Physical Chemistry B, vol.105, pp.3614-3623, 2001.

M. Pickholz, L. Saiz, and M. L. Klein, Biophysical journal, vol.88, pp.1524-1534, 2005.

P. T. Ho and C. H. Townes, Annual Review of Astronomy and Astrophysics, vol.21, pp.239-270, 1983.

S. K. Atreya, T. M. Donahue, and W. R. Kuhn, Science, vol.201, pp.611-613, 1978.

M. Meringer, H. J. Cleaves, and S. J. Freeland, Journal of chemical information and modeling, vol.53, pp.2851-2862, 2013.

J. I. Lunine and D. J. Stevenson, Icarus, vol.70, pp.61-77, 1987.

O. Grasset and J. Pargamin, Planetary and Space Science, vol.53, pp.371-384, 2005.

J. C. Cook, S. J. Desch, T. L. Roush, C. A. Trujillo, and T. Geballe, The Astrophysical Journal, vol.663, p.1406, 2007.

A. Delsanti, F. Merlin, A. Guilbert-lepoutre, J. Bauer, B. Yang et al., Astronomy & Astrophysics, vol.520, p.40, 2010.

D. C. Jewitt and J. Luu, Nature, vol.432, p.731, 2004.

K. Shin, R. Kumar, K. A. Udachin, S. Alavi, and J. A. Ripmeester, Proceedings of the National Academy of Sciences, vol.109, pp.14785-14790, 2012.

S. Alavi, K. Shin, and J. A. Ripmeester, Journal of Chemical & Engineering Data, vol.60, pp.389-397, 2014.

H. Tanaka, The Journal of chemical physics, vol.101, pp.10833-10842, 1994.

H. Tanaka, , vol.144, pp.361-368, 1998.

V. V. Sizov and E. M. Piotrovskaya, The Journal of Physical Chemistry B, vol.111, pp.2886-2890, 2007.

S. Wierzchowski and P. Monson, The Journal of Physical Chemistry B, vol.111, pp.7274-7282, 2007.

K. Katsumasa, K. Koga, and H. Tanaka, The Journal of chemical physics, vol.127, p.44509, 2007.

N. Papadimitriou, I. Tsimpanogiannis, A. T. Papaioannou, and A. Stubos, The Journal of Physical Chemistry C, vol.112, pp.10294-10302, 2008.

S. Lectez, J. Simon, O. Mousis, S. Picaud, K. Altwegg et al., The Astrophysical Journal Letters, p.1, 2015.

F. Takeuchi, M. Hiratsuka, R. Ohmura, S. Alavi, A. K. Sum et al., The Journal of chemical physics, vol.138, p.124504, 2013.

J. Abascal, E. Sanz, R. G. Fernandez, and C. Vega, The Journal of chemical physics, vol.122, p.234511, 2005.

M. Conde and C. Vega, The Journal of chemical physics, p.64507, 2010.

R. C. Rizzo and W. L. Jorgensen, Journal of the American Chemical Society, vol.121, pp.4827-4836, 1999.

J. Barker and R. Watts, Molecular Physics, vol.26, pp.789-792, 1973.

M. Neumann, The Journal of chemical physics, vol.82, pp.5663-5672, 1985.

P. Jedlovszky, L. Pártay, P. N. Hoang, S. Picaud, P. Hessberg et al., Journal of the American Chemical Society, vol.128, pp.15300-15309, 2006.

M. Darvas, J. Lasne, C. Laffon, P. Parent, S. Picaud et al., Langmuir, vol.28, pp.4198-4207, 2012.

S. Picaud and P. Jedlovszky, Chemical Physics Letters, vol.600, pp.73-78, 2014.

I. Sumi, B. Fábián, S. Picaud, and P. Jedlovszky, The Journal of Physical Chemistry C, vol.120, pp.17386-17399, 2016.

M. Mezei, Molecular Physics, vol.61, pp.565-582, 1987.

C. D. Daub, G. Patey, D. Jack, and A. Sallabi, The Journal of chemical physics, vol.124, p.114706, 2006.

R. Radhakrishnan and B. L. Trout, The Journal of chemical physics, vol.117, pp.1786-1796, 2002.

L. A. Baez and P. Clancy, Annals of the New york Academy of SCiences, vol.715, pp.177-186, 1994.

P. Jedlovszky, L. B. Pártay, A. P. Bartók, G. Garberoglio, and R. Vallauri, Structure of coexisting liquid phases of supercooled water: Analogy with ice polymorphs, 2007.

P. Jedlovszky, L. B. Pártay, A. P. Bartók, V. P. Voloshin, N. N. Medvedev et al., The Journal of chemical physics, vol.128, p.244503, 2008.

P. H. Handle, T. Loerting, and F. Sciortino, Proceedings of the National Academy of Sciences, 2017.

J. Brodholt, M. Sampoli, and R. Vallauri, Molecular Physics, vol.86, pp.149-158, 1995.

F. Martelli, S. Torquato, N. Giovambattista, and R. Car, , vol.119, p.136002, 2017.

P. Gallo, K. Amann-winkel, C. A. Angell, M. A. Anisimov, F. Caupin et al., Chemical reviews, vol.116, pp.7463-7500, 2016.

J. Engstler and N. Giovambattista, , vol.147, p.74505, 2017.

C. Petuya, F. Damay, B. Chazallon, J. Bruneel, and A. Desmedt, The Journal of Physical Chemistry C, 2017.

A. Falenty, T. C. Hansen, and W. F. Kuhs, Nature, vol.516, p.231, 2014.

G. Mclaurin, K. Shin, S. Alavi, and J. A. Ripmeester, Angewandte Chemie, vol.126, pp.10597-10601, 2014.

O. Mousis, E. Chassefiere, N. G. Holm, A. Bouquet, J. H. Waite et al., Astrobiology, vol.15, pp.308-326, 2015.

T. H. Vu, E. Gloesener, M. Choukroun, A. Ibourichene, and R. Hodyss, The Journal of Physical Chemistry B, vol.118, pp.13371-13377, 2014.

B. ,

G. Tobie, J. I. Lunine, and C. Sotin, Nature, p.61, 2006.

J. R. Spencer, L. K. Tamppari, T. Z. Martin, and L. D. Travis, Science, vol.284, pp.1514-1516, 1999.