| Weeks J. D. | Solvation thermodynamics and structure in simple liquid mixtures and aqueous solutions |
| Archer A. | Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles, and comparing, with results from mesoscopic modelling |
| Frenkel S. | Molecular Simulations: The Good, the Bad and the Ugly |
| Likos Ch. | Self-assembly of soft colloids beyond the pair potential approximation |
| Michealides A. | Cold water and ice: Insights from computer simulations |
| Santiso E. | Molecular modeling of crystal nucleation from the melt and from solution |
| Shell S. | Coarse-grained models of liquid state physics designed by the relative entropy |
| Scortino F. | Colloidal models with water-like behaviors: The liquid-liquid critical point and the re-entrant spinodal Speedy scenario |
| Siepmann I. | Development of transferable force fields for phase and sorption equilibria |
| Vega C. | Salts in water. Solubility, models and nucleation |
| Stark H. | Emergent collective dynamics of spherical microswimmers |
| Wu J. Z. | Classical and quantum billiards in liquid-state theory |
| D. Toneian, R. Blaak, G. Kahl, C. N. Likos | In- and Out-of-Equilibrium Properties of Magnetic Star Polymers |
| S. Consta | Toward the understanding of the stability of non-covalent complexes of macromolecules in droplets and bulk solution |
| M. Klíma, J. Kolafa | Direct molecular dynamics simulation of nucleation during supersonic expansion of gas to vacuum |
| F. Uhlík | Hybrid Monte Carlo Simulations of Polymers |
| M. Předota, D. Biriukov, M. Machesky, D. Wesolowski | Molecular simulations of electrokinetic phenomena |
| M. Bley, M. Duvail, P. Guilbaud, J.-F. Dufreche | Molecular Simulation of Phase Diagrams from the Osmotic Equilibrium Method: Vapor Pressure and Activities in Complex Solutions |
| C. Nieto-Draghi, B. Rousseau | Modeling aqueous electrolyte solution by coarse grained simulations |
| L. Fu, S. Merabia, L. Joly | Understanding the effect of wetting on thermo-osmosis using molecular dynamics |
| P. Jedlovszky, M. Sega, L. Nyulászi, G. Horvai | Geometry in liquid structures |
| D. Boda, D. Fertig, E. Mádai, Z. Ható, M. Valiskó, T. Kristóf, D. Gillespie | Simulating ion transport through nanopores: from molecular models to device functions |
| L. Wu, H. Sun | Phase Behaviour and Dynamics of Thermotropic Cholesteric Liquid Crystals |
| A. Patrykiejew | Wetting of non-selective and selective walls by highly non-additive symmetric mixtures |
| L. Baran, M. Borówko, W. Rżysko, S. Stefan | Self-assembly of adsorbed Janus particles forming monolayers and adsorbed in slit-like pores: molecular dynamic studies. |
| V. Ryzhov, Y. Fomin, E. Tsiok | Melting scenarios and unusual crystal structures in two-dimensional core-softened systems |
| M. Vasin | Description of glass transition as topological phase transition in frustrated system |
| Z. Benková, L. Rišpanová, P. Cifra | Semiflexible macromolecules confined in an array of cylindrical nanoposts |
| F. Merzel, F. Avbelj | Why do water molecules around small hydrophobic solutes form stronger hydrogen bonds? |
| C. A. Cerdeirina, D. González-Salgado, H. E. Stanley | An Ising Model Approach to Understanding Water's Unusual Thermodynamics |
| E. Noya | Design of patchy colloid models that assemble into complex ordered structures |
| P. Llombart, D. N. Sibley, E. G. Noya, A. J. Archer, L. G. MacDowell | Water droplets on ice |
| Y. Kalyuzhnyi | Explicit-water theory for the salt-specific effects and Hofmeister series in protein solutions |
| K. Trachenko | New understanding of collective modes and thermodynamics of the liquid state |
| M. Sweatman | Giant SALR clusters: reproduction and adsorption at interfaces |
| A. Milne | Polarisation and the Hydration Free Energy of Water |
| J. Higham, S.-Y. Chou, F. Grater, R. Henchman | Entropy of Liquids Computed from Force-Torque Covariance and Contacts |
| M. Tortora, J. Doye | The origins of phase chirality in lyotropic cholesteric liquid crystals |
| C. Williams, P. Carbone, F. Siperstein | Understanding the Structure and Ion Selectivity of Graphene Oxide Membranes using Molecular Simulation |
| S. Ravipati, A. Haslam, A. Galindo, G. Jackson | Coarse-grained fluid-solid potentials for heterogeneous surfaces using free-energy-averaged mapping |
| P. Yatsyshin, A. O. Parry, C. Rascon, M. A. Duran-Olivencia, S. Kalliadasis | Phase transitions on fluid interfaces and bulk. Equilibtium and dynamic studies using classical density functional theory |
| V. P. Sokhan, F. S. Cipcigan, J. Crain, G. J. Martyna | Quantum Drude oscillator: electronic coarse-graining route to predictive modelling |
| D. Corbett, A. Patti, A. Cuetos | Dynamic Monte Carlos simulations of out-of-equilibrium colloidal liquid crystals. |
| J. R. Elliott, S. V. Ramana, A. Schultz | Inference of an Infinite Order Thermodynamic Perturbation Theory |
| A. Panagiotopoulos, H. Jiang, J. Young | Free energies, solubilities, and nucleation rates of aqueous electrolyte solutions |
| B. Laird, H. Hansen-Goos, R. L. Davidchack | Curvature dependence of interfacial free energy: Deviations from morphometric thermodynamics |
| V. Varshavskiy, D. Ford, P. Monson | On the mechanical stability of the body-centered cubic phase and the emergence of a metastable cI16 phase in classical hard sphere solids |
| W. Lin, A. Goyal, S. Moustafa, A. Schultz, D. Kofke | Mapped averages: Reformulation of statistical mechanical ensemble averages using coordinate mapping |
| P. Debenedetti | Computational investigation of the relationship between folding and chirality in model polypeptides |
| R. Manichetti | Computational high-throughput screening of drug permeation through biological membranes |
| M. Jorge | Multiscale Model for the Synthesis of Bioinspired Porous Silica Materials |
| P. Malani | Adsorption of Ions at Solid-Liquid Interface: Role of Ion Hydration Structure and Energies |
| M. Lisal | Surface Structure and Surface Tension of Ionic Liquids as Seen from Molecular Dynamics and Rutherford Backscattering Spectroscopy |
| 1 | Beránek | Pavel | Effect of blockiness and monomer sequence on self-assembly of gradient copolymer melt |
| 2 | Boda | Dezső | Intercalation properties of kaolinite from molecular simulations |
| 3 | Borowko | Malgorzata | Mono-tethered nanoparticles at solid sufraces |
| 4 | Brazhkin | Vadim | Dynamical crossover in supercritical fluids: theoretical background and experimental evidences |
| 5 | Ciach | Alina | Combined density functional and Brazovskii theories for systems with spontaneous inhomogeneities |
| 6 | Ciach | Alina | Simple theory for oscillatory charge profile in ionic liquids near a charged wall |
| 7 | Dreher | Thibaud | Computing the solid/liquid surface tension for anisotropic systems using atomistic simulations |
| 8 | Eller | Johannes | Molecular transport in confined media utilizing dynamic density functional theory |
| 9 | Fábián | Balázs | Ammonia Clathrate Hydrate As Seen from Grand Canonical Monte Carlo Simulations |
| 10 | Fábián | Balázs | Single Particle Dynamics at the Intrinsic Surface of Various Liquids |
| 11 | Fertig | David | Modeling a nanofluidic transistor: controlling ionic currents by changing the charge pattern on the wall of the nanopore |
| 12 | Figueroa-Gerstenmaier | Susana | Olefin/paraffin separation using a membrane of syndiotactic polystyrene membrane |
| 13 | Fomin | Yury | Anomalously high heat capacity of core-softened liquids |
| 14 | Gebhardt | Julia | Prediction of activity coefficients for solvent mixtures from molecular dynamics simulations |
| 15 | Gotlib | Igor | Molecular dynamics simulation of solutions of cross-associating chains: inactive spacers’ effect on thermodynamics and kinetics of association |
| 16 | Haji-Akbari | Amir | Jumpy FFS: A Generalized Forward-Flux Sampling Algorithm for Studying Aggregation Phenomena |
| 17 | Hantal | Gyorgy | Chemistry and water dynamics at the surface of hydrated magnetite |
| 18 | Hantal | Gyorgy | Dissolution mechanism of simple sugars in water and ionic liquids |
| 19 | Huerta Hernández | Adrián Arturo | Caging of hard disk fluid confined to quasi 1D |
| 20 | Jasiok | Bernadeta | A Fluctuation Equation of State for Prediction of High-Pressure Speed of Sound |
| 21 | Jedlovszky | Pal | Investigation of problems related to the lateral pressure profile |
| 22 | Jirsák | Jan | Binding of ibuprofen enantiomers to ß-cyclodextrin: calculation of potentials of mean force along dissociation of inclusion complexes using umbrella sampling |
| 24 | Kahl | Gerhard | Novel hybrid crystal-liquid phase formed by heterogeneously decorated colloidal particles |
| 25 | Kahl | Gerhard | The polymorphic plethora of Wigner bilayer systems |
| 26 | Kalyuzhnyi | Yurij | Controlling the viscosities of antibody solutions through control of their binding sites |
| 28 | Kopanichuk | Ilia | Electrical properties of reverse AOT micelles with and without salts by molecular dynamics simulations |
| 29 | Lemarchand | Claire | Test of the "radical-like polymerization" scheme in molecular dynamics on the structural and dynamical properties of polymers |
| 30 | Lindeboom | Tom | Coarse-grained SAFT force fields for the study of biologically relevant systems |
| 31 | Llombart Gonzalez | Pablo | Adsorbed aggregates on gold nanoparticles determine their size. |
| 32 | Mádai | Eszter | Monte Carlo simulation of a model nanopore sensor: device behavior emerging from ion competition |
| 33 | Malani | Ateeque | Multiscale Simulation Studies of CO2 Separation and CH4 Storage in Two Dimensional (2D) Covalent Organic Framework (2D-COF) Nanoporous Materials |
| 34 | Millot | Claude | Structural and Dynamical Properties of Water at High Pressure. Molecular Dynamics Simulations with the BK3 Model |
| 35 | Moučka | Filip | Ion-ion interaction models for NaCl yielding accurate density, chemical potential, and good mechanical properties of the crystalline phase |
| 36 | Nieto-Draghi | Carlos | Calculation partition coefficients of complex molecules by combining DPD with a Monte Carlo method |
| 37 | Parez | Stanislav | Granular Mechanics |
| 38 | Pękalski | Jakub | Self-assembly of nanoparticles on a surface of a microdroplet |
| 39 | Prokacheva | Varvara | The core-shell structure of comb-like polyelectrolytes |
| 40 | Předota | Milan | Adsorption of oxalic acid on rutile surfaces |
| 41 | Předota | Milan | Application of Electronic continuum correction for modelling of solid-liquid interactions using scaled charges |
| 42 | Punnathanam | Sudeep | Study of crystal nucleation from solution and solvent induced polymorphism of Orcinol |
| 43 | Radhakrishnan | Ravi | Incorporation of Hydrodynamic Interactions in Dynamical Density Functional Theory for Suspensions in Flow and Confinement |
| 44 | Rajasekaran | M. | Interfacial water dynamics on graphene oxide surface |
| 45 | Rehner | Philipp | Curvature dependence of interfacial properties with non-local density functional theory and PC-SAFT |
| 46 | Rispanova | Lucia | Behavior of a block copolymer composed of flexible and semiflexible blocks confined in an array of nanoposts |
| 48 | Rzysko | Wojciech | Self-assembly of nanodisks with tethered diblock copolymers on surfaces |
| 49 | Santiso | Erik E. | Molecular modeling of crystal nucleation from the melt and from solution |
| 50 | Singh | Jayant | Nucleation of Aqueous Salt Solutions on Solid Surfaces |
| 51 | Sizova | Anastasia | Molecular simulations of CO2/CH4 and CO2/N2 mixed hydrates |
| 52 | Skutnik | Robert | Defect topologies in chiral blue phases confined to spherical cavities |
| 53 | Sliwinska-Bartkowiak | Malgorzata | Structure of ice confined in nanopores; X-ray (WAXS) and neutron diffraction (ND) studies |
| 54 | Stierle | Rolf | Interface Analysis of Droplet Coalescence via Dynamic Density Functional Theory |
| 55 | Svoboda | Martin | Modelling Aqueous Dissolution of Sodium Chloride in Clays at Thermodynamic Conditions of Hydraulic Fracturing by Molecular Dynamics |
| 56 | Škvára | Jiří | Separation of racemic mixtures: Molecular dynamic study |
| 57 | Trokhymchuk | Andrij | Excluded volume and its temperature dependence |
| 58 | Trokhymchuk | Andrij | Statistical mechanics of aggregation in anisotropic solvents: kinetic energy of aggregates and universal power-law behavior far from criticality. |
| 59 | Trokhymchuk | Andrij | Statistical field theory of liquids: Novel expression for the grand partition function of a system with short and long-range interactions |
| 60 | Tsiok | Elena | New melting scenario of Hertzian disks system induced by random pinning |
| 61 | Valiskó | Mónika | How can we turn a selective nanopore into a rectifying one (and vice versa) by changing the surface charge pattern? |
| 62 | Vanin | Aleksandr | Structure and electrostatic interaction of droplet-like micelles of nonionic surfactants in solutions |
| 63 | Veesam | Shivanand Kumar | Improving the robustness of the van der Waals and Platteeuw theory for gas hydrates |
| 64 | Vyalov | Ivan | 3D-RISM Integral Equations for Electrochemical Applications |
| 65 | Williams | Christopher | Atomic characterisation of the electrolyte/graphene interface |
| 66 | Yang | Yang | Tension, Bending Modulus and Dielectric Polarization of Water Surfaces Near Electrodes |
