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Jorge, Miguel (2024) Theoretically-grounded approaches to account for polarization effects in fixed-charge force fields. Journal of Chemical Physics, 161 (18). 180901. ISSN 0021-9606
Fux, Gerald E. and Fowler-Wright, Piper and Beckles, Joel and Butler, Eoin P. and Eastham, Paul R. and Gribben, Dominic and Keeling, Jonathan and Kilda, Dainius and Kirton, Peter and Lawrence, Ewen D. C. and Lovett, Brendon W. and O'Neill, Eoin and Strathearn, Aidan and de Wit, Roosmarijn (2024) OQuPy : A Python package to efficiently simulate non-Markovian open quantum systems with process tensors. Journal of Chemical Physics, 161 (12). 124108. ISSN 0021-9606
Stishenko, Pavel and McSloy, Adam and Onat, Berk and Hourahine, Ben and Maurer, Reinhard and Kermode, James and Logsdail, Andrew (2024) Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. Journal of Chemical Physics, 161 (1). 012502. ISSN 0021-9606
Tao, Yujun and Giese, Timothy J. and Ekesan, Şölen and Zeng, Jinzhe and Aradi, Bálint and Hourahine, Ben and Aktulga, Hasan Metin and Götz, Andreas W. and Merz, Kenneth M. and York, Darrin M. (2024) Amber free energy tools : Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials. Journal of Chemical Physics, 160 (22). 224104. ISSN 0021-9606
Lue, Leo and Pruteanu, Ciprian G. and Ackland, Graeme J. (2024) The re-entrant transition from the molecular to atomic phases of dense fluids : the case of hydrogen. Journal of Chemical Physics, 160 (19). 194502. ISSN 0021-9606
Paterson, Thomas and Bannerman, Marcus N. and Lue, Leo (2024) Using the Zeno line to assess and refine molecular models. Journal of Chemical Physics, 160 (15). 154503. ISSN 0021-9606
2023
Maag, Denis and Böser, Josua and Witek, Henryk A. and Hourahine, Ben and Elstner, Marcus and Kubař, Tomáš (2023) Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding. Journal of Chemical Physics, 158 (12). 124107. ISSN 0021-9606
Vuong, Van-Quan and Cevallos, Caterina and Hourahine, Ben and Aradi, Bálint and Jakowski, Jacek and Irle, Stephan and Camacho, Cristopher (2023) Accelerating the density-functional tight-binding method using graphical processing units. Journal of Chemical Physics, 158 (8). 084802. ISSN 0021-9606
Rutherford, Samantha H and J. Baker, Matthew and Hunt, Neil T (2023) 2D-IR spectroscopy of proteins in H2O – a perspective. Journal of Chemical Physics, 158 (3). 030901. ISSN 0021-9606
2022
Rutherford, Samantha H. and Greetham, Gregory M. and Parker, Anthony W. and Nordon, Alison and Baker, Matthew J. and Hunt, Neil T. (2022) Measuring proteins in H2O using 2D-IR spectroscopy : pre-processing steps and applications toward a protein library. Journal of Chemical Physics, 157 (20). 205102. ISSN 0021-9606
MacKinnon, James and Bannerman, Marcus N. and Lue, Leo (2022) Tethered hard spheres : a bridge between the fluid and solid phases. Journal of Chemical Physics, 157 (11). 114501. ISSN 0021-9606
2021
Lue, Leo and Bishop, Marvin and Whitlock, Paula A. (2021) Molecular dynamics study of six-dimensional hard hypersphere crystals. Journal of Chemical Physics, 155 (14). 144502. ISSN 0021-9606
Moir, Craig and Lue, Leo and Bannerman, Marcus N. (2021) Tethered-particle model : the calculation of free energies for hard-sphere systems. Journal of Chemical Physics, 155 (6). 064504. ISSN 0021-9606
2020
Nematiaram, Tahereh and Troisi, Alessandro (2020) Modeling charge transport in high-mobility molecular semiconductors : balancing electronic structure and quantum dynamics methods with the help of experiments. Journal of Chemical Physics, 152 (19). 190902. ISSN 0021-9606
Osipov, M. A. and Gorkunov, M. V. and Berezkin, A. V. and Antonov, A. A. and Kudryavtsev, Y. V. (2020) Molecular theory of the tilting transition and computer simulations of the tilted lamellar phase of rod-coil diblock copolymers. Journal of Chemical Physics, 152 (18). 184906. ISSN 0021-9606
Hourahine, B. and Aradi, B. and Blum, V. and Bonafé, F. and Buccheri, A. and Camacho, C. and Cevallos, C. and Deshaye, M.Y. and Dumitrică, T. and Dominguez, A. and Ehlert, S. and Elstner, M. and van der Heide, T. and Hermann, J. and Irle, S. and Kranz, J. J. and Köhler, C. and Kowalczyk, T. and Kubař, T. and Lee, I. S. and Lutsker, V. and Maurer, R. J. and Min, S. K. and Mitchell, I. and Negre, C. and Niehaus, T. A. and Niklasson, A. M. N. and Page, A. J. and Pecchia, A. and Penazzi, G. and Persson, M. P. and Řezáč, J. and Sánchez, C. G. and Sternberg, M. and Stöhr, M. and Stuckenberg, F. and Tkatchenko, A. and Yu, V. W.-z and Frauenheim, T. (2020) DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. Journal of Chemical Physics, 152 (12). 124101. ISSN 0021-9606
2019
Jorge, Miguel and Lue, Leo (2019) The dielectric constant : reconciling simulation and experiment. Journal of Chemical Physics, 150 (8). 084108. ISSN 0021-9606
2017
Horio, Takuya and Spesyvtsev, Roman and Furumido, Yu and Suzuki, Toshinori (2017) Real-time detection of S(1D2) photofragments produced from the 1B2(1Σu+) state of CS2 by vacuum ultraviolet photoelectron imaging using 133 nm probe pulses. Journal of Chemical Physics, 147 (1). 013932. ISSN 0021-9606
Berezkin, Anatoly V. and Kudryavtsev, Yaroslav V. and Gorkunov, Maxim V. and Osipov, Mikhail A. (2017) Ordering of anisotropic nanoparticles in diblock copolymer lamellae : simulations with dissipative particle dynamics and a molecular theory. Journal of Chemical Physics, 146 (14). 144902. ISSN 0021-9606
2016
Misin, Maksim and Vainikka, Petteri A. and Fedorov, Maxim V. and Palmer, David S. (2016) Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics. ISSN 0021-9606 (In Press)
Jenz, Frank and Osipov, Mikhail A. and Jagiella, Stefan and Giesselmann, Frank (2016) Orientational distribution functions and order parameters in "de Vries"-type smectics : a simulation study. Journal of Chemical Physics, 145 (13). 134901. ISSN 0021-9606
Nematiaram, Tahereh and Anghel-Vasilescu, Petrutza and Asgari, Asghar and Ernzerhof, Matthias and Mayou, Didier (2016) Modeling of molecular photocells : application to two-level photovoltaic system with electron-hole interaction. Journal of Chemical Physics, 145. pp. 1-8. 124116. ISSN 0021-9606
Sweatman, Martin B and Lue, Leo (2016) The cluster vapor to cluster solid transition. Journal of Chemical Physics, 144 (17). 171102. ISSN 0021-9606
Fortuna, Sara and Cheung, David and Johnston, Karen (2016) Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states : a lattice-model view. Journal of Chemical Physics, 144. 134707. ISSN 0021-9606
Ernzerhof, Matthias and Bélanger, Marc-André and Mayou, Didier and Nematiaram, Tahereh (2016) Simple model of a coherent molecular photocell. Journal of Chemical Physics, 144 (13). 134102. ISSN 0021-9606
2015
Shaw, Daniel J. and Adamczyk, Katrin and Frederix, Pim W. J. M. and Simpson, Niall and Robb, Kirsty and Greetham, Gregory M. and Towrie, Michael and Parker, Anthony W. and Hoskisson, Paul A. and Hunt, Neil T. (2015) Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid. Journal of Chemical Physics, 142 (21). 212401. ISSN 0021-9606
Misin, Maksim and Fedorov, Maxim V. and Palmer, David S. (2015) Accurate hydration free energies at a wide range of temperatures from 3D-RISM. Journal of Chemical Physics, 142 (9). 091105. ISSN 0021-9606
Santiago, Adrian A. Hernandez and Buchelnikov, Anatoly S. and Rubinson, Maria A. and Yesylevskyy, Semen O. and Parkinson, John A. and Evstigneev, Maxim P. (2015) Shape-independent model (SHIM) approach for studying aggregation by NMR diffusometry. Journal of Chemical Physics, 142 (10). 104202. ISSN 0021-9606
Lue, Leo and Linse, Per (2015) Ions confined in spherical dielectric cavities modeled by a splitting field-theory. Journal of Chemical Physics, 142 (14). 144902. ISSN 0021-9606
2014
Cheung, David (2014) Aggregation of nanoparticles on one and two-component bilayer membranes. Journal of Chemical Physics. ISSN 0021-9606 (In Press)
Sweatman, Martin B. and Fartaria, Rui and Lue, Leo (2014) Cluster formation in fluids with competing short-range and long-range interactions. Journal of Chemical Physics, 140 (12). 124508. ISSN 0021-9606
Linse, Per and Lue, Leo (2014) Green's function for a spherical dielectric discontinuity and its application to simulation. Journal of Chemical Physics, 140 (4). 044903. ISSN 0021-9606
Thomson, Chris and Lue, L. and Bannerman, Marcus N. (2014) Mapping continuous potentials to discrete forms. Journal of Chemical Physics, 140 (3). 034105. ISSN 0021-9606
Ritos, Konstantinos and Mattia, Davide and Calabrò, Francesco and Reese, Jason M. (2014) Flow enhancement in nanotubes of different materials and lengths. Journal of Chemical Physics, 140 (1). 014702. ISSN 0021-9606
2013
Nikiforov, Ilia and Hourahine, Benjamin and Aradi, B. and Frauenheim, Th. and Dumitrică, Traian (2013) Ewald summation on a helix : a route to self-consistent charge density-functional based tight-binding objective molecular dynamics. Journal of Chemical Physics, 139. 094110. ISSN 0021-9606
Sega, Marcello and Kantorovich, Sofia S and Jedlovszky, Pal and Jorge, Miguel (2013) The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces. Journal of Chemical Physics, 138 (4). 044110. ISSN 0021-9606
2012
Hatlo, Marius M. and Banerjee, Priyanka and Forsman, Jan and Lue, Leo (2012) Density functional theory for Yukawa fluids. Journal of Chemical Physics, 137 (6). pp. 1-9. 064115. ISSN 0021-9606
Duxbury, Geoffrey and Kelly, James F. and Blake, Thomas A. and Langford, Nigel (2012) Observation of infrared free-induction decay and optical nutation signals from nitrous oxide using a current modulated quantum cascade laser. Journal of Chemical Physics, 136 (17). 174317. ISSN 0021-9606
Duxbury, Geoffrey and Kelly, James F. and Blake, Thomas A. and Langford, Nigel (2012) Sub-Doppler spectra of infrared hyperfine transitions of nitric oxide using a pulse modulated quantum cascade laser : rapid passage, free induction decay, and the ac Stark effect. Journal of Chemical Physics, 136 (17). 174319. ISSN 0021-9606
Kania, Rafal and Frederix, Pim W. J. M. and Wright, Joseph A. and Ulijn, Rein V. and Pickett, Christopher J. and Hunt, Neil T. (2012) Solution-phase photochemistry of a [FeFe]hydrogenase model compound: evidence of photoinduced isomerisation. Journal of Chemical Physics, 136 (4). -. 044521. ISSN 0021-9606
Duxbury, Geoffrey and Kelly, James F. and Blake, Thomas A. and Langford, Nigel (2012) The ac Stark effect in nitric oxide induced by rapidly swept continuous wave quantum cascade lasers. Journal of Chemical Physics, 136 (17). 174318. ISSN 0021-9606
2011
Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) On a relationship between molecular polarizability and partial molar volume in water. Journal of Chemical Physics, 135 (24). -. 244109. ISSN 0021-9606
Lue, Leo and Linse, Per (2011) Macroion solutions in the cell model studied by field theory and Monte Carlo simulations. Journal of Chemical Physics, 135 (22). 224508. ISSN 0021-9606
Cheung, David (2011) Molecular dynamics study of nanoparticle stability at liquid interfaces : effect of nanoparticle-solvent interaction and capillary waves. Journal of Chemical Physics, 135 (5). 054704. ISSN 0021-9606
2010
Bannerman, Marcus N. and Lue, Leo (2010) Exact on-event expressions for discrete potential systems. Journal of Chemical Physics, 133 (12). 124506. ISSN 0021-9606
Palmer, David and Sergiievskyi, Volodymyr P. and Jensen, Frank and Fedorov, Maxim V. (2010) Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. Journal of Chemical Physics, 133 (4). 044104. ISSN 0021-9606
Tasinato, Nicola and Hay, Kenneth G. and Langford, Nigel and Duxbury, Geoffrey and Wilson, David (2010) Time dependent measurements of nitrous oxide and carbon dioxide collisional relaxation processes by a frequency down-chirped quantum cascade laser : rapid passage signals and the time dependence of collisional processes. Journal of Chemical Physics, 132 (16). 164301. ISSN 0021-9606
Hatlo, Marius M. and Bohinc, Klemen and Lue, Leo (2010) The properties of dimers confined between two charged plates. Journal of Chemical Physics, 132 (11). p. 114102. ISSN 0021-9606
Lue, L. and Bishop, Marvin and Whitlock, Paula A. (2010) The fluid to solid phase transition of hard hyperspheres in four and five dimensions. Journal of Chemical Physics, 132 (10). p. 104509. ISSN 0021-9606
Banneman, Marcus N. and Lue, Leo and Woodcock, Leslie V. (2010) Thermodynamic pressures for hard spheres and closed-virial equation-of-state. Journal of Chemical Physics, 132 (8). 084507. ISSN 0021-9606
Tasinato, Nicola and Duxbury, Geoffrey and Langford, Nigel and Hay, Kenneth G. (2010) An investigation of collisional processes in a Dicke narrowed transition of water vapor in the 7.8 μm spectral region by frequency down-chirped quantum cascade laser spectroscopy. Journal of Chemical Physics, 132 (4). 044316. ISSN 0021-9606
2009
Cheung, David L. and Schmidt, Matthias (2009) Quenched-annealed density functional theory for interfacial behavior of hard rods at a hard rod matrix. Journal of Chemical Physics, 131 (21). 214705. ISSN 0021-9606
Turton, David A. and Wynne, Klaas (2009) Universal nonexponential relaxation : complex dynamics in simple liquids. Journal of Chemical Physics, 131 (20). p. 201101. ISSN 0021-9606
Schumacher, S. and Ruseckas, A. and Montgomery, N.A. and Skabara, P.J. and Kanibolotsky, A.L. and Paterson, M.J. and Galbraith, I. and Turnbull, G.A. (2009) Effect of exciton self-trapping and molecular conformation on photophysical properties of oligofluorenes. Journal of Chemical Physics, 131 (15). 154906-1-154906-8. ISSN 0021-9606
Kaziannis, S. and Liontos, I. and Karras, G. and Corsi, C. and Bellini, M. and Kosmidis, C. (2009) The ejection of triatomic molecular hydrogen ions h-3(+) produced by the interaction of benzene molecules with ultrafast laser pulses. Journal of Chemical Physics, 131 (14). ISSN 0021-9606
Chuev, Gennady N. and Fedorov, Maxim V. (2009) Reference interaction site model study of self-aggregating cyanine dyes. Journal of Chemical Physics, 131 (7). -. 074503. ISSN 0021-9606
Troisi, Alessandro and Cheung, David (2009) Transition from dynamic to static disorder in one-dimensional organic semiconductors. Journal of Chemical Physics, 131 (1). 014703. ISSN 0021-9606
Bannerman, Marcus N. and Lue, Leo (2009) Transport properties of highly asymmetric hard-sphere mixtures. Journal of Chemical Physics, 130 (16). 164507. ISSN 0021-9606
Sweatman, Martin B. and Atamas, Alexander and Leyssale, Jean-Marc (2009) The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. Journal of Chemical Physics, 130 (2). 024101-024101-9. ISSN 0021-9606
2008
Rolinski, O.J. and Birch, D.J.S. (2008) Nonextensive kinetics of fluorescence resonance energy transfer. Journal of Chemical Physics, 129 (14). ISSN 0021-9606
Cheung, David and Allen, Michael P. (2008) Effect of substrate geometry on liquid-crystal-mediated nanocylinder-substrate interactions. Journal of Chemical Physics, 129 (11). 114706. ISSN 0021-9606
Bellesia, Giovanni and Fedorov, Maxim V. and Timoshenko, Edward G. (2008) Structural transitions in model beta-sheet tapes. Journal of Chemical Physics, 128 (19). -. 195105. ISSN 0021-9606
Hatlo, Marius M. and Curtis, R.A. and Lue, Leo (2008) Electrostatic depletion forces between planar surfaces. Journal of Chemical Physics, 128 (16). 164717. ISSN 0021-9606
Turton, D.A. and Wynne, K. (2008) Structural relaxation in the hydrogen-bonding liquids n-methylacetamide and water studied by optical kerr effect spectroscopy. Journal of Chemical Physics, 128 (15). p. 154516. ISSN 0021-9606
Sweatman, M.B. and Atamas, Alexander A. and Leyssale, Jean-Marc (2008) The self-referential method combined with thermodynamic integration. Journal of Chemical Physics, 128 (6). 064102. ISSN 0021-9606
Cheung, David (2008) Monte Carlo simulations of liquid crystals between microstructured substrates. Journal of Chemical Physics, 128 (19). 194902. ISSN 0021-9606
2007
Magee, James E. and Song, Zhankai and Curtis, Robin A. and Lue, L. (2007) Structure and aggregation of a helix-forming polymer. Journal of Chemical Physics, 126 (14). 144911. ISSN 0021-9606
2006
Jaye, A A and Hunt, N T and Meech, S R (2006) Temperature and solvation dependent dynamics of liquid sulfur dioxide studied through the ultrafast optical Kerr effect. Journal of Chemical Physics, 124 (2). 024506. ISSN 0021-9606
2005
Curtis, R.A. and Lue, L. (2005) Electrolytes at spherical dielectric interfaces. Journal of Chemical Physics, 123 (17). ISSN 0021-9606
Wynne, Klaas (2005) A new ultrafast technique for measuring the terahertz dynamics of chiral molecules : The theory of optical heterodyne-detected Raman-induced Kerr optical activity. Journal of Chemical Physics, 122 (24). p. 244503. ISSN 0021-9606
Bellesia, G and Fedorov, M V and Kuznetsov, Y A and Timoshenko, E G (2005) Structure and stability of chiral beta-tapes: a computational coarse-grained approach. Journal of Chemical Physics, 122 (13). -. 134901. ISSN 0021-9606
Cheung, David and Schmid, Friederike (2005) Monte Carlo simulations of liquid crystals near rough walls. Journal of Chemical Physics, 122 (7). 074902. ISSN 0021-9606
Lue, L. (2005) Collision statistics, thermodynamics, and transport coefficients of hard hyperspheres in three, four, and five dimensions. Journal of Chemical Physics, 122. 044513. ISSN 0021-9606
2004
Cheung, David and Clark, Stewart J. and Wilson, Mark R. (2004) Calculation of flexoelectric coefficients for a nematic liquid crystal by atomistic simulation. Journal of Chemical Physics, 121 (18). pp. 9131-9139. ISSN 0021-9606
Magee, James E. and Warwicker, J. and Lue, L. (2004) Freezing and folding behavior in simple off-lattice heteropolymers. Journal of Chemical Physics, 120 (23). pp. 11285-11291. ISSN 0021-9606
Hunt, Neil T. and Meech, Stephen R. (2004) Orientational and interaction induced dynamics in the isotropic phase of a liquid crystal: Polarization resolved ultrafast optical Kerr effect spectroscopy. Journal of Chemical Physics, 120 (22). pp. 10828-10836. ISSN 0021-9606
Gräfenstein, Jürgen and Tuttle, Tell and Cremer, Dieter (2004) Decomposition of nuclear magnetic resonance spin-spin coupling constants into active and passive orbital contributions. Journal of Chemical Physics, 120 (21). pp. 9952-9968. ISSN 0021-9606
Cheung, David and Schmid, Friederike (2004) A density-functional theory study of the confined soft ellipsoid fluid. Journal of Chemical Physics, 120 (19). 9185. ISSN 0021-9606
2003
Giraud, Gerard and Gordon, Charles M. and Dunkin, Ian R. and Wynne, Klaas (2003) The effects of anion and cation substitution on the ultrafast solvent dynamics of ionic liquids: A time-resolved optical Kerr-effect spectroscopic study. Journal of Chemical Physics, 119 (1). pp. 464-477. ISSN 0021-9606
2002
Giraud, Gerard and Wynne, Klaas (2002) Time-resolved optical Kerr-effect spectroscopy of low-frequency dynamics in Di-L-alanine, poly-L-alanine, and lysozyme in solution. Journal of Chemical Physics, 124 (41). pp. 12110-12111. ISSN 0021-9606
Rolinski, Olaf J. and Birch, David J.S. (2002) Structural sensing using fluorescence nanotomography. Journal of Chemical Physics, 116 (23). pp. 10411-10418. ISSN 0021-9606
2001
Lue, L. and Kiselev, S. B. (2001) Crossover behavior of star polymers in good solvents. Journal of Chemical Physics, 114 (11). pp. 5026-5033. ISSN 0021-9606
2000
Patrickios, C. S. and Lue, L. (2000) Equation of state for star polymers in good solvents. Journal of Chemical Physics, 113 (13). pp. 5485-5492. ISSN 0021-9606
Rolinski, O.J. and Birch, D.J.S. (2000) Determination of acceptor distribution from fluorescence resonance energy transfer: theory and simulation. Journal of Chemical Physics, 112 (20). pp. 8923-8933. ISSN 0021-9606
Lue, L. (2000) Equation of state for polymer chains in good solvents. Journal of Chemical Physics, 112 (7). pp. 3442-3449. ISSN 0021-9606
1999
Lue, L. and Kiselev, S.B. (1999) Crossover behavior in dilute polymer solutions: Square-well chains. Journal of Chemical Physics, 111 (12). pp. 5580-5592. ISSN 0021-9606
Lue, L. and Kiselev, S. B. (1999) Crossover approach to scaling behavior in dilute polymer solutions: theory and simulation. Journal of Chemical Physics, 110 (5). pp. 2684-2691. ISSN 0021-9606
1998
Lue, L. and Prausnitz, J. M. (1998) Renormalization-group corrections to an approximate free-energy model for simple fluids near to and far from the critical region. Journal of Chemical Physics, 108 (13). pp. 5529-5536. ISSN 0021-9606
1995
Lue, L. and Blankschtein, D. (1995) Analytical solutions of the proper integral-equations for interaction site fluids: molecules composed of hard-sphere interaction sites. Journal of Chemical Physics, 103 (16). pp. 7086-7097. ISSN 0021-9606
Lue, L. and Blankschtein, D. (1995) Analytical solution of the proper integral-equations for interaction site fluids. Journal of Chemical Physics, 103 (3). pp. 1229-1231. ISSN 0021-9606
Lue, L. and Blankschtein, D. (1995) Application of integral equation theories to predict the structure, thermodynamics, and phase-behavior of water. Journal of Chemical Physics, 102 (13). pp. 5427-5437. ISSN 0021-9606
Lue, L. and Blankschtein, D. (1995) Integral equations for interaction site fluids --- The influence of connectivity constraints and auxiliary sites. Journal of Chemical Physics, 102 (13). pp. 5460-5470. ISSN 0021-9606
Lue, L. and Blankschtein, D. (1995) Application of integral equation theories to predict the structure of diatomic fluids. Journal of Chemical Physics, 102 (10). pp. 4203-4216. ISSN 0021-9606
1994
Lue, L. and Blankschtein, D. (1994) Proper integral equations for interaction-site fluids: Exact free-energy expressions. Journal of Chemical Physics, 100 (4). pp. 3002-3012. ISSN 0021-9606