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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 78, 1993 - Issue 5
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Original Articles

Feynman-Hibbs quantum effective potentials for Monte Carlo simulations of liquid neon

Luis M. Sesé Departamento de Química Física, Facultad de Ciencias, Universidad Nacional de Educación a Distancia, C/ Senda del Rey s/n, 28040, Madrid, Spain
Pages 1167-1177 | Received 18 Jun 1992, Accepted 09 Sep 1992, Published online: 22 Aug 2006

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Roland Panzou & Marius Lewerenz. (2021) Photofragmentation of I2 molecules inside helium clusters: model calculations using a quantum effective potential. Molecular Physics 119:17-18.
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Nikolaos I. Papadimitriou, Ioannis   N. Tsimpanogiannis, Ioannis   G. Economou & Athanassios  K. Stubos. (2017) Storage of H2 in Clathrate Hydrates: Evaluation of Different Force-Fields used in Monte Carlo Simulations. Molecular Physics 115:9-12, pages 1274-1285.
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Nikolaos I. Papadimitriou, Ioannis N. Tsimpanogiannis, Ioannis G. Economou & Athanassios K. Stubos. (2016) The effect of lattice constant on the storage capacity of hydrogen hydrates: a Monte Carlo study. Molecular Physics 114:18, pages 2664-2671.
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Eva G. Noya, Luis M. Sesé, Rafael Ramírez, Carl McBride, Maria M. Conde & Carlos Vega. (2011) Path integral Monte Carlo simulations for rigid rotors and their application to water. Molecular Physics 109:1, pages 149-168.
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A. A. ChIalvo & J. Horita. (2005) Vapor–liquid equilibria and thermophysical behavior of the SPC-HW model for heavy water. Molecular Simulation 31:14-15, pages 1035-1042.
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LuisM. Sesé. (1995) Feynman-Hibbs potentials and path integrals for quantum Lennard-Jones systems: Theory and Monte Carlo simulations. Molecular Physics 85:5, pages 931-947.
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LuisM. Sesé. (1994) Study of the Feynman-Hibbs effective potential against the path-integral formalism for Monte Carlo simulations of quantum many-body Lennard-Jones systems. Molecular Physics 81:6, pages 1297-1312.
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Carmelo Tempra, Victor Cruces Chamorro & Pavel Jungwirth. (2023) Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes. The Journal of Physical Chemistry B 127:5, pages 1138-1143.
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Vasileios K. Michalis, Ioannis G. Economou, Athanasios K. Stubos & Ioannis N. Tsimpanogiannis. (2022) Phase equilibria molecular simulations of hydrogen hydrates via the direct phase coexistence approach. The Journal of Chemical Physics 157:15.
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Victor Cruces Chamorro, Carmelo Tempra & Pavel Jungwirth. (2021) Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects. The Journal of Physical Chemistry B 125:17, pages 4514-4519.
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Ioannis N. Tsimpanogiannis, Ioannis G. Economou & Athanassios K. Stubos. (2019) A Practical Methodology to Estimate the H 2 Storage Capacity of Pure and Binary Hydrates Based on Monte Carlo Simulations . Journal of Chemical & Engineering Data 65:3, pages 1289-1299.
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Paul E. Brumby, Daisuke Yuhara, Tomohiro Hasegawa, David T. Wu, Amadeu K. Sum & Kenji Yasuoka. (2019) Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations. The Journal of Chemical Physics 150:13.
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Shanelle Suepaul, Katherine A. Forrest, Tony Pham & Brian Space. (2018) Investigating the Effects of Linker Extension on H 2 Sorption in the rht-Metal–Organic Framework NU-111 by Molecular Simulations . Crystal Growth & Design 18:12, pages 7599-7610.
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Tatsumasa Hiratsuka, Hideki Tanaka & Minoru T. Miyahara. (2018) What is the Smallest Atom as a Probe for Characterizing Nanostructures?. The Journal of Physical Chemistry C 122:27, pages 15446-15455.
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Maryna Vlasiuk, Federico Frascoli & Richard J. Sadus. (2016) Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon. The Journal of Chemical Physics 145:10.
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Luis M. Sesé. 2016. Advances in Chemical Physics. Advances in Chemical Physics 49 158 .
Luis M. Sesé. (2016) Path-integral and Ornstein-Zernike study of quantum fluid structures on the crystallization line. The Journal of Chemical Physics 144:9.
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F. Calvo, F.Y. Naumkin & D.J. Wales. (2012) Nuclear quantum effects on the stability of cationic neon clusters. Chemical Physics Letters 551, pages 38-41.
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Luis M. Sesé. (2012) On the accurate direct computation of the isothermal compressibility for normal quantum simple fluids: Application to quantum hard spheres. The Journal of Chemical Physics 136:24.
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M. Abbaspour & Sh. Shakehnia. (2012) Some thermodynamics and transport properties and new equation of state for fluid hydrogen using a new intermolecular potential. Journal of Molecular Liquids 170, pages 51-60.
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Mohsen Abbaspour. (2012) Many-body and quantum effects in the surface tension and surface energy of liquid neon and argon using the Fowler’s approximation. Chemical Physics 392:1, pages 107-113.
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Fouzia Mesli, Radia Mahboub & Mourad Mahboub. (2011) Molecular dynamics comparative study of methane–nitrogen and methane–nitrogen–ethane systems. Arabian Journal of Chemistry 4:2, pages 211-222.
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Mohsen Abbaspour & Elaheh K. Goharshadi. (2010) Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation. Theoretical Chemistry Accounts 127:5-6, pages 573-585.
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F. Calvo & P. Parneix. (2009) Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects. The Journal of Physical Chemistry A 113:52, pages 14352-14363.
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Daan P. Geerke, Sandra Luber, Koni H. Marti & Wilfred F. Van Gunsteren. (2009) On the direct calculation of the free energy of quantization for molecular systems in the condensed phase. Journal of Computational Chemistry 30:4, pages 514-523.
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Luis M. Sesé. (2009) A study of the pair and triplet structures of the quantum hard-sphere Yukawa fluid. The Journal of Chemical Physics 130:7.
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Luis M. Sesé. (2008) Computational Study of the Structures of Gaseous Helium-3 at Low Temperature. The Journal of Physical Chemistry B 112:33, pages 10241-10254.
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Piotr Kowalczyk, Lorenzo Brualla, Andrzej Żywociński & Suresh K. Bhatia. (2007) Single-Walled Carbon Nanotubes:  Efficient Nanomaterials for Separation and On-Board Vehicle Storage of Hydrogen and Methane Mixture at Room Temperature?. The Journal of Physical Chemistry C 111:13, pages 5250-5257.
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Piotr Kowalczyk, Piotr A. Gauden, Artur P. Terzyk & Suresh K. Bhatia. (2007) Thermodynamics of Hydrogen Adsorption in Slit-like Carbon Nanopores at 77 K. Classical versus Path-Integral Monte Carlo Simulations. Langmuir 23:7, pages 3666-3672.
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Piotr Kowalczyk, Robert Hołyst, Mauricio Terrones & Humberto Terrones. (2007) Hydrogen storage in nanoporous carbon materials: myth and facts. Phys. Chem. Chem. Phys. 9:15, pages 1786-1792.
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Thomas L. Beck. 2007. Free Energy Calculations. Free Energy Calculations 389 422 .
Piotr Kowalczyk & J. M. D. MacElroy. (2006) Equilibrium Properties of Dense Hydrogen Isotope Gases Based on the Theory of Simple Fluids. The Journal of Physical Chemistry B 110:30, pages 14971-14975.
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N. Tchouar, M. Benyettou & F. Ould Kadour. (2005) Quantum computation of the thermodynamics, structural and transport properties of Lennard–Jones liquid systems: The Feynman–Hibbs approach. Journal of Molecular Liquids 122:1-3, pages 69-73.
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N. Tchouar, F. Ould-Kaddour & D. Levesque. (2004) Computation of the properties of liquid neon, methane, and gas helium at low temperature by the Feynman-Hibbs approach. The Journal of Chemical Physics 121:15, pages 7326-7331.
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A. E. Nasrabad, R. Laghaei & U. K. Deiters. (2004) Prediction of the thermophysical properties of pure neon, pure argon, and the binary mixtures neon-argon and argon-krypton by Monte Carlo simulation using ab initio potentials . The Journal of Chemical Physics 121:13, pages 6423-6434.
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N. Tchouar, M. Benyettou & F. Kadour. (2003) Thermodynamic, Structural and Transport Properties of Lennard-Jones Liquid Systems. A Molecular Dynamics Simulations of Liquid Helium, Neon, Methane and Nitrogen. International Journal of Molecular Sciences 4:12, pages 595-606.
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Luis M. Sesé & Lorna E. Bailey. (2003) A simulation study of the quantum hard-sphere Yukawa fluid. The Journal of Chemical Physics 119:19, pages 10256-10267.
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Petr Slavíček, Pavel Jungwirth, Marius Lewerenz, N. Hendrik Nahler, Michal Fárník & Udo Buck. (2003) Pickup and Photodissociation of Hydrogen Halides in Floppy Neon Clusters. The Journal of Physical Chemistry A 107:39, pages 7743-7754.
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Frederico V. Prudente, Antonio Riganelli & António J. C. Varandas. (2001) Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections. The Journal of Physical Chemistry A 105:21, pages 5272-5279.
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Luis M. Sesé. (2001) Path-integral Monte Carlo study of the structural and mechanical properties of quantum fcc and bcc hard-sphere solids. The Journal of Chemical Physics 114:4, pages 1732-1744.
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Rafael Ramírez & Telesforo López-Ciudad. (1999) The Schrödinger formulation of the Feynman path centroid density. The Journal of Chemical Physics 111:8, pages 3339-3348.
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Dominik Marx & Martin H Müser. (1999) Path integral simulations of rotors: theory and applications. Journal of Physics: Condensed Matter 11:11, pages R117-R155.
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Bertrand Guillot & Yves Guissani. (1998) Hydrogen-bonding in light and heavy water under normal and extreme conditions. Fluid Phase Equilibria 150-151, pages 19-32.
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Bertrand Guillot & Yves Guissani. (1998) Quantum effects in simulated water by the Feynman–Hibbs approach. The Journal of Chemical Physics 108:24, pages 10162-10174.
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Jan Solca, Anthony J. Dyson, Gerold Steinebrunner, Barbara Kirchner & Hanspeter Huber. (1998) Melting curves for neon calculated from pure theory. The Journal of Chemical Physics 108:10, pages 4107-4111.
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Daniel J. Lacks. (1997) Path-integral Monte Carlo simulations of a supercritical fluid. Physical Review B 56:21, pages 13927-13931.
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Luis M. Sesé & Ricardo Ledesma. (1997) Computation of the static structure factor of the path-integral quantum hard-sphere fluid. The Journal of Chemical Physics 106:3, pages 1134-1147.
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Elena Ermakova, Jan Solca, Hanspeter Huber & Dominik Marx. (1995) Many-body and quantum effects in the radial distribution function of liquid neon and argon. Chemical Physics Letters 246:3, pages 204-208.
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Luis M. Sesé & Ricardo Ledesma. (1995) Path-integral Monte Carlo energy and structure of the quantum hard-sphere system using efficient propagators. The Journal of Chemical Physics 102:9, pages 3776-3786.
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