Publicaciones Google Scholar de
1980 a
2024
| Título |
Fuente |
Fecha |
| Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields |
The Journal of Physical Chemistry Letters 15 (16), 4477-4485 , 2024 |
2024 |
| Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+ |
The Journal of Chemical Physics 160 (4), 046101 , 2024 |
2024 |
| Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields |
Molecular Physics, e2398133 , 2024 |
2024 |
| Active Polymer Behavior in Two Dimensions: A Comparative Analysis of Tangential and Push-Pull Models |
arXiv preprint arXiv:2410.07910 , 2024 |
2024 |
| Solubility of CO 2 in salty water: adsorption, interfacial tension and salting out effect |
Molecular Physics, e2306242 , 2024 |
2024 |
| Self-Assembly of Active Bivalent Patchy Particles |
arXiv preprint arXiv:2407.04572 , 2024 |
2024 |
| Variational umbrella seeding for calculating nucleation barriers |
Journal of Chemical Physics 160 (17), 174501 , 2024 |
2024 |
| Dressing a Nonpolarizable Force Field for OH – in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges |
The Journal of Physical Chemistry Letters 15 (37), 9411-9418 , 2024 |
2024 |
| Cellular coordination underpins rapid reversals in gliding filamentous cyanobacteria and its loss results in plectonemes |
bioRxiv, 2024.02. 06.579126 , 2024 |
2024 |
| Anomalous behaviour of transport properties in a supercooled water–glycerol mixture |
Molecular Physics, e2413925 , 2024 |
2024 |
| Colloidal hard spheres: Triumphs, challenges, and mysteries |
Reviews of Modern Physics 96 (4), 045003 , 2024 |
2024 |
| Cellular (de) coordination in gliding motility and plectoneme formation |
bioRxiv , 2024 |
2024 |
| Discovering dynamic laws from observations: the case of self-propelled, interacting colloids |
Physical Review E 109 (6), 064611 , 2024 |
2024 |
| Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation |
The Journal of Chemical Physics 160 (13) , 2024 |
2024 |
| In memoriam: Stefan Sokołowski |
Condensed Matter Physics 27 (3), 37001-37001 , 2024 |
2024 |
| Collective motion of energy depot active disks |
arXiv preprint arXiv:2406.19927 , 2024 |
2024 |
| Coil-to-globule collapse of active polymers: a Rouse perspective |
Molecular Physics, e2384462 , 2024 |
2024 |
| Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate |
The Journal of Chemical Physics 160 (16), 164721 , 2024 |
2024 |
| Impact of sulfate salts on water structure: insights from molecular dynamics |
Molecular Physics, e2406260 , 2024 |
2024 |
| Minimal numerical ingredients describe chemical microswimmers’3-D motion |
Nanoscale 16 (5), 2444-2451 , 2024 |
2024 |
| Tangentially Active Polymers in Cylindrical Channels |
arXiv preprint arXiv:2405.02192 , 2024 |
2024 |
| Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances |
arXiv e-prints, arXiv: 2411.06231 , 2024 |
2024 |
| Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant? |
The Journal of Chemical Physics 161 (4), 044505 , 2024 |
2024 |
| Mold: a LAMMPS package to compute interfacial free energies and nucleation rates |
Journal of Open Source Software 9 (95), 6083 , 2024 |
2024 |
| The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field |
The Journal of Chemical Physics 161 (4), 046103 , 2024 |
2024 |
| Re-entrant percolation in active Brownian hard disks |
Soft Matter 20 (37), 7484-7492 , 2024 |
2024 |
| Self-assembly of active bifunctional Brownian particles |
Soft Matter , 2024 |
2024 |
| Isothermal compressibility and water self-diffusion coefficient in supercooled salt aqueous solutions using the Madrid-2019 model |
Molecular Physics, e2418311 , 2024 |
2024 |
| The bigger the faster: non-monotonous translocation time of polymers across pores |
arXiv e-prints, arXiv: 2305.06033 , 2023 |
2023 |
| Self-Organized States from Solutions of Active Ring Polymers in Bulk and under Confinement |
Journal of Chemical Theory and Computation 20 (4), 1636-1645 , 2023 |
2023 |
| Rheology of Pseudomonas fluorescens biofilms: from experiments to predictive DPD mesoscopic modelling |
arXiv preprint arXiv:2307.16641 , 2023 |
2023 |
| Rheology of Pseudomonas fluorescens biofilms: from experiments to predictive DPD mesoscopic modelling |
arXiv e-prints, arXiv: 2307.16641 , 2023 |
2023 |
| Magnetic Colloidal Currents Guided on Self‐Assembled Colloidal Tracks |
Advanced Functional Materials 33 (52), 2306541 , 2023 |
2023 |
| The water cavitation line as predicted by the TIP4P/2005 model |
The Journal of Chemical Physics 158 (12) , 2023 |
2023 |
| Minimum in the pressure dependence of the interfacial free energy between ice Ih and water |
The Journal of Chemical Physics 158, 124503 , 2023 |
2023 |
| Magnetic Colloidal Currents Guided on Self‐Assembled Colloidal Tracks (Adv. Funct. Mater. 52/2023) |
Advanced Functional Materials 33 (52), 2370305 , 2023 |
2023 |
| Field-Pulse-Induced Annealing of 2D Colloidal Polycrystals |
Nanomaterials 13 (3), 397 , 2023 |
2023 |
| The water cavitation line as predicted by the TIP4P/2005 model |
The Journal of Chemical Physics 158 (12), 124504 , 2023 |
2023 |
| Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
Journal of Molecular Liquids 383, 122031 , 2023 |
2023 |
| Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property |
Journal of chemical theory and computation 19 (16), 5380-5393 , 2023 |
2023 |
| The carnivorous plant Genlisea harnesses active particle dynamics to prey on microfauna |
arXiv preprint arXiv:2310.08216 , 2023 |
2023 |
| Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations |
The Journal of Chemical Physics 159 (6), 064503 , 2023 |
2023 |
| Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
The Journal of Chemical Physics 158 (11), 114505 , 2023 |
2023 |
| Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations |
The Journal of Chemical Physics 159 (6) , 2023 |
2023 |
| Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations |
The Journal of Chemical Physics 158 (11) , 2023 |
2023 |
| Nonmonotonous Translocation Time of Polymers across Pores |
Physical Review Letters 131 (4), 048101 , 2023 |
2023 |
| Rheology of Pseudomonas fluorescens biofilms: From experiments to predictive DPD mesoscopic modeling |
The Journal of Chemical Physics 158 (7) , 2023 |
2023 |
| On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model |
The Journal of Chemical Physics 158 (20) , 2023 |
2023 |
| Building a Hofmeister-like series for the maximum in density temperature of aqueous electrolyte solutions |
Journal of Molecular Liquids 377, 121433 , 2023 |
2023 |
| Solubility of carbon dioxide in water: Some useful results for hydrate nucleation. |
The Journal of Chemical Physics 158 (18), 184703 , 2023 |
2023 |
| On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model |
The Journal of Chemical Physics 158 (20), 204505 , 2023 |
2023 |
| 2021 JCP Emerging Investigator Special Collection |
The Journal of Chemical Physics 158 (6), 060401 , 2023 |
2023 |
| Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations |
The Journal of Chemical Physics 158 (12), 124109 , 2023 |
2023 |
| Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions |
The Journal of Chemical Physics 159 (22), 224501 , 2023 |
2023 |
| Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT Seeding simulations |
The Journal of Chemical Physics 158 (12) , 2023 |
2023 |
| Solubility of carbon dioxide in water: Some useful results for hydrate nucleation |
The Journal of Chemical Physics 158 (18) , 2023 |
2023 |
| Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water |
The Journal of Chemical Physics 158 (5), 054505 , 2023 |
2023 |
| Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations |
The Journal of Chemical Physics 157 (9) , 2022 |
2022 |
| Phase diagram of the NaCl–water system from computer simulations |
The Journal of Chemical Physics 156 (6) , 2022 |
2022 |
| Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field |
The Journal of Chemical Physics 156 (15), 154502 , 2022 |
2022 |
| Simulating active agents under confinement with Dissipative Particles (hydro) Dynamics |
arXiv preprint arXiv:2204.10612 , 2022 |
2022 |
| The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F − , Br − , I − , Rb + , and Cs + |
The Journal of Chemical Physics 156 (4), 044505 , 2022 |
2022 |
| Simulating microswimmers under confinement with dissipative particle (hydro) dynamics |
Frontiers in Physics 10, 926609 , 2022 |
2022 |
| Simulating active agents under confinement with Dissipative Particles Dynamics |
Frontiers In Physics, 2022, vol. 10, p. 926609 , 2022 |
2022 |
| A New Force Field for OH – for Computing Thermodynamic and Transport Properties of H 2 and O 2 in Aqueous NaOH and KOH Solutions |
The Journal of Physical Chemistry B 126 (45), 9376-9387 , 2022 |
2022 |
| On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system |
The Journal of Chemical Physics 156 (1), 014505 , 2022 |
2022 |
| Melting points of water models: Current situation |
The Journal of Chemical Physics 156 (21), 216101 , 2022 |
2022 |
| Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation |
The Journal of Physical Chemistry B 126 (42), 8553-8570 , 2022 |
2022 |
| Dynamical anomalies and structural features of active Brownian particles characterized by two repulsive length scales |
The Journal of chemical physics 156 (16) , 2022 |
2022 |
| Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids |
The Journal of Chemical Physics 157 (13) , 2022 |
2022 |
| Outstanding reviewers for soft matter in 2021 |
Soft Matter 18 (5013), 5013 , 2022 |
2022 |
| Freezing point depression of salt aqueous solutions using the Madrid-2019 model |
The Journal of Chemical Physics 156 (13), 134503 , 2022 |
2022 |
| Rheology of Pseudomonas fluorescens biofilms: from experiments to DPD mesoscopic modelling |
arXiv preprint arXiv:2204.10873 , 2022 |
2022 |
| Simulating active agents under confinement with Dissipative Particles (hydro) Dynamics |
arXiv e-prints, arXiv: 2204.10612 , 2022 |
2022 |
| Deep learning for unravelling features of heterogeneous ice nucleation |
Proceedings of the National Academy of Sciences 119 (35), e2211295119 , 2022 |
2022 |
| Learning the forces in active matter from the trajectories: a Graph-neural-network approach |
APS March Meeting Abstracts 2022, A06. 013 , 2022 |
2022 |
| Intrinsic structure perspective for MIPS interfaces in two-dimensional systems of active Brownian particles |
Soft Matter 18 (13), 2646-2653 , 2022 |
2022 |
| Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations |
The Journal of Chemical Physics 157 (9), 094503 , 2022 |
2022 |
| Characterization of MIPS in a suspension of repulsive active Brownian particles through dynamical features |
The Journal of Chemical Physics 154 (16) , 2021 |
2021 |
| In-silico modeling of early-stage biofilm formation |
Soft Materials 19 (3), 346-358 , 2021 |
2021 |
| Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase |
Soft Matter 17 (3), 489-505 , 2021 |
2021 |
| Homogeneous nucleation of NaCl in supersaturated solutions |
Physical Chemistry Chemical Physics 23 (47), 26843-26852 , 2021 |
2021 |
| 2020 JCP Emerging Investigator Special Collection |
The Journal of Chemical Physics 155 (23), 230401 , 2021 |
2021 |
| Self-adaptation of Pseudomonas fluorescens biofilms to hydrodynamic stress |
arXiv preprint arXiv:2101.02542 , 2021 |
2021 |
| Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate |
Physical Chemistry Chemical Physics 23 (35), 19611-19626 , 2021 |
2021 |
| Influence of water models on water movement through AQP1 |
The Journal of Chemical Physics 155 (15) , 2021 |
2021 |
| Desarrollo de material docente para la ejecución de prácticas de laboratorio virtuales mediante la creación de medios audiovisuales |
|
2021 |
| Self-Adaptation of Pseudomonas fluorescens Biofilms to Hydrodynamic Stress |
Frontiers in microbiology 11, 588884 , 2021 |
2021 |
| Anomalous Behavior in the Nucleation of Ice at Negative Pressures |
Physical Review Letters 126 (1), 015704 , 2021 |
2021 |
| “In Silico” Seawater |
Journal of Chemical Theory and Computation 17 (3), 1715-1725 , 2021 |
2021 |
| Collective motion of run-and-tumble repulsive and attractive particles in one-dimensional systems |
Soft Matter 17 (46), 10479-10491 , 2021 |
2021 |
| Collective motion of run-and-tumble repulsive and attractive particles in one-dimensional systems |
Soft Matter, 2021, vol. 17, p. 10479 , 2021 |
2021 |
| Homogeneous nucleation of NaCl in supersaturated solutions |
Physical Chemistry Chemical Physics 23 (47), 26843-26852 , 2021 |
2021 |
| Scaled charges at work: salting out and interfacial tension of methane with electrolyte solutions from computer simulations |
Fluid Phase Equilibria 513, 112548 , 2020 |
2020 |
| Equivalence between condensation and boiling in a Lennard-Jones fluid |
Physical Review E 102 (6), 062609 , 2020 |
2020 |
| Supplementary material: Trapping flocking particles with asymmetric obstacles |
|
2020 |
| Antifreeze proteins and homogeneous nucleation: On the physical determinants impeding ice crystal growth |
The Journal of Chemical Physics 153 (9), 091102 , 2020 |
2020 |
| Collective trapping of flocking particles by asymmetric obstacles |
Bulletin of the American Physical Society 65 , 2020 |
2020 |
| JCP Emerging Investigator Special Collection 2019 |
The Journal of Chemical Physics 153 (11), 110402 , 2020 |
2020 |
| Effect of dissolved salt on the anomalies of water at negative pressure |
The Journal of chemical physics 152 (19) , 2020 |
2020 |
| Phase behaviour and dynamical features of a two-dimensional binary mixture of active/passive spherical particles |
Soft Matter 16 (5), 1162-1169 , 2020 |
2020 |
| rsc. li/soft-matter-journal |
|
2020 |
| The Young–Laplace equation for a solid–liquid interface |
The Journal of Chemical Physics 153 (19), 191102 , 2020 |
2020 |
| Seeding approach to nucleation in the ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids |
Physical review E 101 (2), 022611 , 2020 |
2020 |
| Trapping flocking particles with asymmetric obstacles |
Soft matter 16 (20), 4739-4745 , 2020 |
2020 |
| Interfacial Free Energy and Tolman Length of Curved Liquid–Solid Interfaces from Equilibrium Studies |
The Journal of Physical Chemistry C 124 (16), 8795-8805 , 2020 |
2020 |
| The Young–Laplace equation for a solid–liquid interface |
The Journal of Chemical Physics 153 (19) , 2020 |
2020 |
| Seeding approach to nucleation in the ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids |
Physical Review E 101 (2), 022611 , 2020 |
2020 |
| Ice Ih vs. ice III along the homogeneous nucleation line |
Physical Chemistry Chemical Physics 21 (10), 5655-5660 , 2019 |
2019 |
| A force field of Li + , Na + , K + , Mg 2+ , Ca 2+ , Cl − , and in aqueous solution based on the TIP4P/2005 water model and scaled charges for the … |
The Journal of Chemical Physics 151 (13), 134504 , 2019 |
2019 |
| Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations |
Physical Chemistry Chemical Physics 21 (4), 1656-1670 , 2019 |
2019 |
| Seeding approach to bubble nucleation in superheated Lennard-Jones fluids |
Physical Review E 100 (5), 052609 , 2019 |
2019 |
| Heterogeneous versus homogeneous crystal nucleation of hard spheres |
Soft Matter 15 (47), 9625-9631 , 2019 |
2019 |
| Collective motion of run-and-tumble particles drives aggregation in one-dimensional systems |
arXiv e-prints, arXiv: 1912.01282 , 2019 |
2019 |
| Orientational order and morphology of clusters of self-assembled Janus swimmers |
Physical Review E 99 (6), 062602 , 2019 |
2019 |
| Collective motion of run-and-tumble particles drives aggregation in one-dimensional systems |
arXiv preprint arXiv:1912.01282 , 2019 |
2019 |
| Interfacial free energy of a liquid-solid interface: Its change with curvature |
The Journal of Chemical Physics 151 (14) , 2019 |
2019 |
| Phase separation in mixtures of active and passive particles: Dynamic control over the patterning formation and growth |
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 48, S214-S214 , 2019 |
2019 |
| Ice growth rate: Temperature dependence and effect of heat dissipation |
The Journal of Chemical Physics 151 (4), 044509 , 2019 |
2019 |
| Heterogeneous versus homogeneous crystal nucleation of hard spheres |
Soft matter 15 (47), 9625-9631 , 2019 |
2019 |
| Structure and fluctuations of the premelted liquid film of ice at the triple point |
Molecular Physics 117 (20), 2846-2864 , 2019 |
2019 |
| Molecular dynamics study of nanoconfined TIP4P/2005 water: how confinement and temperature affect diffusion and viscosity |
Physical Chemistry Chemical Physics 21 (25), 13653-13667 , 2019 |
2019 |
| Ice growth rate: Temperature dependence and effect of heat dissipation |
The Journal of Chemical Physics 151 (4) , 2019 |
2019 |
| Collective motion of run-and-tumble particles drives aggregation in one-dimensional systems |
arXiv e-prints, arXiv: 1912.01282 , 2019 |
2019 |
| Breakdown of the law of rectilinear diameter and related surprises in the liquid-vapor coexistence in systems of patchy particles |
The Journal of Chemical Physics 150 (22), 224510 , 2019 |
2019 |
| Interfacial free energy of a liquid-solid interface: Its change with curvature |
The Journal of Chemical Physics 151 (14), 144501 , 2019 |
2019 |
| The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids (vol 113, pg 948, 2015) |
MOLECULAR PHYSICS 116 (2), 283-285 , 2018 |
2018 |
| Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations |
Molecular Physics 116 (21-22), 3355-3365 , 2018 |
2018 |
| Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water |
The Journal of Chemical Physics 149 (22), 224501 , 2018 |
2018 |
| A simulation study of homogeneous ice nucleation in supercooled salty water |
The Journal of Chemical Physics 148 (22), 222811 , 2018 |
2018 |
| NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates |
The Journal of Chemical Physics 148 (22), 222838 , 2018 |
2018 |
| Flocking particles with asymmetric obstacles: A model for isolation and sorting motile cells and unicellular organisms |
IUTAM Symposium on Motile Cells in Complex Environments, MCCE 2018, 72-73 , 2018 |
2018 |
| Collective behavior of Vicsek particles without and with obstacles ⋆ |
The European Physical Journal E 41, 1-11 , 2018 |
2018 |
| NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates |
The Journal of chemical physics 148 (22) , 2018 |
2018 |
| An active approach to colloidal self-assembly |
Annual review of physical chemistry 69 (1), 59-79 , 2018 |
2018 |
| Phase boundaries, nucleation rates and speed of crystal growth of the water-to-ice transition under an electric field: a simulation study |
Journal of Physics: Condensed Matter 30 (17), 174002 , 2018 |
2018 |
| Homogeneous Ice Nucleation Rate in Water Droplets |
The Journal of Physical Chemistry C 122 (40), 22892-22896 , 2018 |
2018 |
| Pressure control in interfacial systems: Atomistic simulations of vapor nucleation |
The Journal of chemical physics 148 (6) , 2018 |
2018 |
| Erratum:" Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions"[J. Chem. Phys. 146, 034502 (2017)] |
The Journal of chemical physics 148 (6), 069901 , 2018 |
2018 |
| A simulation study of homogeneous ice nucleation in supercooled salty water |
The Journal of chemical physics 148 (22) , 2018 |
2018 |
| Data for NaCl nucleation from brine in seeded simulations: sources of uncertainty in rate estimates |
University of Warwick, Department of Physics , 2018 |
2018 |
| Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water |
The Journal of chemical physics 149 (22) , 2018 |
2018 |
| Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions (vol 146, 034502, 2017) |
JOURNAL OF CHEMICAL PHYSICS 148 (6) , 2018 |
2018 |
| Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations |
The Journal of chemical physics 149 (9) , 2018 |
2018 |
| Phase boundaries, nucleation rates and speed of crystal growth of the water-to-ice transition under an electric field: A simulation study |
Journal of Physics: Condensed Matter 30 (17), 174002 , 2018 |
2018 |
| Brownian versus newtonian devitrification of hard-sphere glasses |
Physical Review E 96 (2), 020602 , 2017 |
2017 |
| Brownian versus Newtonian devitrification of hard-sphere glasses |
Physical Review E 96 (2), 020602 , 2017 |
2017 |
| Special Issue of Molecular Physics in Honour of Professor Johann Fischer |
Molecular Physics 115 (9-12), 1015-1016 , 2017 |
2017 |
| Morphology of clusters of attractive dry and wet self-propelled spherical particle suspensions |
Soft matter 13 (4), 814-826 , 2017 |
2017 |
| Estimating the solubility of 1: 1 electrolyte aqueous solutions: the chemical potential difference rule |
Molecular Physics 115 (9-12), 1301-1308 , 2017 |
2017 |
| Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions |
The Journal of Chemical Physics 146 (3) , 2017 |
2017 |
| A potential model for sodium chloride solutions based on the TIP4P/2005 water model |
The Journal of Chemical Physics 147 (10), 104501 , 2017 |
2017 |
| Role of Salt, Pressure, and Water Activity on Homogeneous Ice Nucleation |
The Journal of Physical Chemistry Letters 8 (18), 4486-4491 , 2017 |
2017 |
| Role of salt, pressure, and water activity on homogeneous ice nucleation |
The Journal of Physical Chemistry Letters 8 (18), 4486-4491 , 2017 |
2017 |
| Mechanosensitive gold colloidal membranes mediated by supramolecular interfacial self-assembly |
Journal of the American Chemical Society 139 (3), 1120-1128 , 2017 |
2017 |
| Role of salt, pressure, and water activity on homogeneous ice nucleation |
The journal of physical chemistry letters 8 (18), 4486-4491 , 2017 |
2017 |
| Self-assembly of active amphiphilic Janus particles |
New Journal of Physics 19 (12), 125014 , 2017 |
2017 |
| Effect of a DC Electric field on the melting temperature, nucleation and ice growth rate of the TIP4P/ICE water model |
American Chemical Society , 2017 |
2017 |
| On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures |
The Journal of chemical physics 145 (15) , 2016 |
2016 |
| Editorial: The Future of Chemical Physics Conference 2016 |
The Journal of Chemical Physics 145 (22), 220401 , 2016 |
2016 |
| New methods: general discussion |
Faraday discussions 195, 521-556 , 2016 |
2016 |
| An equation of state for the TIP4P/2005 model of water including negative pressures |
arXiv preprint arXiv:1605.05993 , 2016 |
2016 |
| Interfacial free energy as the key to the pressure-induced deceleration of ice nucleation |
Physical review letters 117 (13), 135702 , 2016 |
2016 |
| A new intermolecular potential for simulations of methanol: The OPLS/2016 model |
The Journal of Chemical Physics 145 (3), 034508 , 2016 |
2016 |
| Lattice mold technique for the calculation of crystal nucleation rates |
Faraday Discussions 195, 569-582 , 2016 |
2016 |
| Ice–water interfacial free energy for the TIP4P, TIP4P/2005, tip4P/ice, and mW models as obtained from the mold integration technique |
The Journal of Physical Chemistry C 120 (15), 8068-8075 , 2016 |
2016 |
| Equation of state for water and its line of density maxima down to− 120 MPa |
Physical Chemistry Chemical Physics 18 (8), 5896-5900 , 2016 |
2016 |
| Water: a tale of two liquids |
Chemical reviews 116 (13), 7463-7500 , 2016 |
2016 |
| On the time required to freeze water |
The Journal of chemical physics 145 (21) , 2016 |
2016 |
| Seeding approach to crystal nucleation |
The Journal of chemical physics 144 (3) , 2016 |
2016 |
| Avalanche mediated devitrification in a glass of pseudo hard-spheres |
Journal of Statistical Mechanics: Theory and Experiment 2016 (9), 094005 , 2016 |
2016 |
| Premelting-induced smoothening of the ice-vapor interface |
Physical review letters 117 (9), 096101 , 2016 |
2016 |
| Lattice mold technique for the calculation of crystal nucleation rates |
Faraday discussions 195, 569-582 , 2016 |
2016 |
| Micro-phase separation in two dimensional suspensions of self-propelled spheres and dumbbells |
Soft Matter 12 (2), 555-561 , 2016 |
2016 |
| Seeding approach to crystal nucleation |
The Journal of Chemical Physics 144 (3), 034501 , 2016 |
2016 |
| On the time required to freeze water |
The Journal of chemical physics 145 (21), 211922 , 2016 |
2016 |
| Application to large systems: general discussion |
Faraday discussions 195, 671-698 , 2016 |
2016 |
| Molecular mechanism for cavitation in water under tension |
Proceedings of the National Academy of Sciences 113 (48), 13582-13587 , 2016 |
2016 |
| Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route |
The Journal of Chemical Physics 144 (12), 124504 , 2016 |
2016 |
| A comprehensive scenario of the thermodynamic anomalies of water using the TIP4P/2005 model |
The Journal of chemical physics 145 (5) , 2016 |
2016 |
| Ice–Water Interfacial Free Energy for the TIP4P, TIP4P/2005, TIP4P/Ice, and mW Models As Obtained from the Mold Integration Technique |
The Journal of Physical Chemistry C 120 (15), 8068-8075 , 2016 |
2016 |
| On the time required to freeze water |
The Journal of Chemical Physics 145 (21), 211922 , 2016 |
2016 |
| On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures |
The Journal of Chemical Physics 145 (15), 154111 , 2016 |
2016 |
| Interfacial Free Energy as the Key to the Pressure-Induced Deceleration of Ice Nucleation |
Physical Review Letters 117 (13), 135702 , 2016 |
2016 |
| Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line |
The Journal of Chemical Physics 142 (12), 124505 , 2015 |
2015 |
| Competition between ices Ih and Ic in homogeneous water freezing |
The Journal of Chemical Physics 143 (13) , 2015 |
2015 |
| Competition between ices Ih and Ic in homogeneous water freezing |
The Journal of chemical physics 143 (13) , 2015 |
2015 |
| Interfacial free energy of the NaCl crystal-melt interface from capillary wave fluctuations |
The Journal of Chemical Physics 142 (13) , 2015 |
2015 |
| Water: one molecule, two surfaces, one mistake |
Molecular Physics 113 (9-10), 1145-1163 , 2015 |
2015 |
| The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods |
The Journal of Chemical Physics 142 (19), 194709 , 2015 |
2015 |
| Competition between ices Ih and Ic in homogeneous water freezing |
The Journal of Chemical Physics 143 (13), 134504 , 2015 |
2015 |
| The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids |
Molecular Physics 113 (9-10), 948-984 , 2015 |
2015 |
| The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods |
The Journal of chemical physics 142 (19) , 2015 |
2015 |
| Mediated by a liquid |
Nature materials 14 (1), 15-16 , 2015 |
2015 |
| Bubble nucleation in simple and molecular liquids via the largest spherical cavity method |
The Journal of Chemical Physics 142 (15) , 2015 |
2015 |
| Anomalous dynamics of an elastic membrane in an active fluid |
Physical Review E 92 (1), 012314 , 2015 |
2015 |
| Reminiscences about Tomáš Boublík, Ivo Nezbeda and the Liblice Meetings on the Statistical Mechanics of Liquids |
Molecular Physics 113 (9-10), 891-897 , 2015 |
2015 |
| The role of particle shape in active depletion |
The Journal of chemical physics 141 (19) , 2014 |
2014 |
| The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations |
The Journal of chemical physics 141 (13), 134709 , 2014 |
2014 |
| Influence of water models on AQP1 |
Chem. Lett 5, 3863-3871 , 2014 |
2014 |
| A study of the ice–water interface using the TIP4P/2005 water model |
Physical Chemistry Chemical Physics 16 (40), 22159-22166 , 2014 |
2014 |
| Computer Simulation Study of the Structure of LiCl Aqueous Solutions: Test of Non-Standard Mixing Rules in the Ion Interaction |
The Journal of Physical Chemistry B 118 (28), 7680-7691 , 2014 |
2014 |
| Computer simulation study of surface wave dynamics at the crystal-melt interface |
The Journal of chemical physics 141 (3) , 2014 |
2014 |
| Detecting vapour bubbles in simulations of metastable water |
The Journal of chemical physics 141 (18) , 2014 |
2014 |
| Exposing a dynamical signature of the freezing transition through the sound propagation gap |
Nature communications 5 (1), 5503 , 2014 |
2014 |
| The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations |
The Journal of chemical physics 141 (13) , 2014 |
2014 |
| Chemotactic clusters in confined run-and-tumble bacteria: a numerical investigation |
Soft Matter 10 (1), 157-165 , 2014 |
2014 |
| Curvature-induced activation of a passive tracer in an active bath |
Physical Review E 90 (3), 032309 , 2014 |
2014 |
| Anomalies in bulk supercooled water at negative pressure |
Proceedings of the National Academy of Sciences 111 (22), 7936-7941 , 2014 |
2014 |
| Field-induced sublimation in perfect two-dimensional colloidal crystals |
Physical Review E 89 (1), 012306 , 2014 |
2014 |
| Anomalous thermomechanical properties of a self-propelled colloidal fluid |
Physical Review E 89 (5), 052303 , 2014 |
2014 |
| Avalanches mediate crystallization in a hard-sphere glass |
Proceedings of the National Academy of Sciences 111 (1), 75-80 , 2014 |
2014 |
| Activity-induced collapse and reexpansion of rigid polymers |
Physical Review E 90 (6), 062312 , 2014 |
2014 |
| Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling |
Physical Chemistry Chemical Physics 16 (45), 24913-24919 , 2014 |
2014 |
| Homogeneous ice nucleation evaluated for several water models |
Journal of Chemical Physics 141, 18C529 , 2014 |
2014 |
| Homogeneous ice nucleation evaluated for several water models |
The Journal of chemical physics 141 (18), 18C529 , 2014 |
2014 |
| Nucleation free-energy barriers with hybrid Monte-Carlo/umbrella sampling |
Physical Chemistry Chemical Physics 16 (45), 24913-24919 , 2014 |
2014 |
| Disjoining Pressure, Healing Distance, and Film Height Dependent Surface Tension of Thin Wetting Films |
The Journal of Physical Chemistry C 118 (38), 22079-22089 , 2014 |
2014 |
| Homogeneous ice nucleation evaluated for several water models |
The Journal of chemical physics 141 (18) , 2014 |
2014 |
| Erratum:“A quantum propagator for path-integral simulations of rigid molecules”[J. Chem. Phys. 134, 054117 (2011)] |
The Journal of chemical physics 138 (22), 229901 , 2013 |
2013 |
| Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: The role of the quadrupole |
The Journal of chemical physics 138 (8), 084506 , 2013 |
2013 |
| On fluid-solid direct coexistence simulations: The pseudo-hard sphere model |
The Journal of chemical physics 139 (14), 144502 , 2013 |
2013 |
| Monte Carlo simulation of flexible trimers: From square well chains to amphiphilic primitive models |
The Journal of chemical physics 139 (11), 114901 , 2013 |
2013 |
| Living clusters and crystals from low-density suspensions of active colloids |
Physical review letters 111 (24), 245702 , 2013 |
2013 |
| A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies |
Computer Physics Communications 184 (3), 885-890 , 2013 |
2013 |
| Free energy calculations for molecular solids using GROMACS |
The Journal of chemical physics 139 (3) , 2013 |
2013 |
| Homogeneous ice nucleation at moderate supercooling from molecular simulation |
Journal of the American Chemical Society 135 (40), 15008-15017 , 2013 |
2013 |
| Dynamic defrosting on nanostructured superhydrophobic surfaces |
Langmuir 29 (30), 9516-9524 , 2013 |
2013 |
| Free energy calculations for molecular solids using GROMACS |
The Journal of chemical physics 139 (3), 034104 , 2013 |
2013 |
| Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis |
The Journal of chemical physics 138 (8) , 2013 |
2013 |
| Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited |
The Journal of chemical physics 139 (15), 154505 , 2013 |
2013 |
| On fluid-solid direct coexistence simulations: The pseudo-hard sphere model |
The Journal of chemical physics 139 (14) , 2013 |
2013 |
| Note: A simple correlation to locate the three phase coexistence line in methane-hydrate simulations |
The Journal of chemical physics 138 (5), 056101 , 2013 |
2013 |
| Phase diagram of trivalent and pentavalent patchy particles |
Journal of Physics: Condensed Matter 24 (6), 064113 , 2012 |
2012 |
| Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water |
The Journal of chemical physics 137 (19), 194504 , 2012 |
2012 |
| Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS |
The Journal of chemical physics 137 (14) , 2012 |
2012 |
| Solubility of NaCl in water by molecular simulation revisited |
The Journal of chemical physics 136 (24) , 2012 |
2012 |
| Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS |
The Journal of chemical physics 137 (14), 146101 , 2012 |
2012 |
| SANN: A parameter-free nearest-neighbor algorithm |
arXiv preprint arXiv:1202.5281 , 2012 |
2012 |
| A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models |
Physical Chemistry Chemical Physics 14 (43), 15199-15205 , 2012 |
2012 |
| Calculation of the melting point of alkali halides by means of computer simulations |
The Journal of chemical physics 137 (10), 104507 , 2012 |
2012 |
| The phase diagram of water from quantum simulations |
Physical Chemistry Chemical Physics 14 (29), 10140-10146 , 2012 |
2012 |
| Phase separation and rotor self-assembly in active particle suspensions |
Proceedings of the National Academy of Sciences 109 (11), 4052-4057 , 2012 |
2012 |
| From compact to fractal crystalline clusters in concentrated systems of monodisperse hard spheres |
Soft Matter 8 (18), 4960-4970 , 2012 |
2012 |
| Calculation of the melting point of alkali halides by means of computer simulations |
The Journal of chemical physics 137 (10) , 2012 |
2012 |
| Solubility of NaCl in water by molecular simulation revisited |
The Journal of chemical physics 136 (24), 244508 , 2012 |
2012 |
| A parameter-free, solid-angle based, nearest-neighbor algorithm |
The Journal of chemical physics 136 (23) , 2012 |
2012 |
| Orest Pizio: scientist and friend Foreword |
CONDENSED MATTER PHYSICS 15 (2) , 2012 |
2012 |
| Sheet-like assemblies of spherical particles with point-symmetrical patches |
The Journal of Chemical Physics 136 (14) , 2012 |
2012 |
| Evaluation of the pressure tensor and surface tension for molecular fluids with discontinuous potentials using the volume perturbation method |
The Journal of chemical physics 137 (20), 204104 , 2012 |
2012 |
| Crystallization of tetrahedral patchy particles in silico |
The Journal of chemical physics 134 (17) , 2011 |
2011 |
| Crystallization mechanism of hard sphere glasses |
Physical review letters 106 (21), 215701 , 2011 |
2011 |
| Phase diagram of water under an applied electric field |
Physical review letters 107 (15), 155702 , 2011 |
2011 |
| Colloids in a bacterial bath: simulations and experiments |
Soft Matter 7 (11), 5228-5238 , 2011 |
2011 |
| Monte Carlo and event-driven dynamics of Brownian particles with orientational degrees of freedom |
The Journal of chemical physics 135 (12) , 2011 |
2011 |
| A quantum propagator for path-integral simulations of rigid molecules |
The Journal of chemical physics 134 (5), 054117 , 2011 |
2011 |
| Irreducible finite-size effects in surface free energies from crystal-nucleation data |
arXiv preprint arXiv:1112.2496 , 2011 |
2011 |
| Crystallization mechanism of hard sphere glasses |
Physical Review Letters 106 (21), 215701 , 2011 |
2011 |
| Note: Equation of state and compressibility of supercooled water: Simulations and experiment |
The Journal of chemical physics 134 (18), 186101 , 2011 |
2011 |
| Solid− Solid and Solid− Fluid Equilibria of the Most Popular Models of Methanol Obtained by Computer Simulation |
The Journal of Physical Chemistry B 115 (13), 3522-3530 , 2011 |
2011 |
| Path integral Monte Carlo simulations for rigid rotors and their application to water |
Molecular Physics 109 (1), 149-168 , 2011 |
2011 |
| Simulating water with rigid non-polarizable models: a general perspective |
Physical Chemistry Chemical Physics 13 (44), 19663-19688 , 2011 |
2011 |
| Physics and chemistry of water and ice |
Physical Chemistry Chemical Physics 13 (44), 19660-19662 , 2011 |
2011 |
| Crystallization and aging in hard-sphere glasses |
Journal of Physics: Condensed Matter 23 (19), 194117 , 2011 |
2011 |
| Front cover |
Phys. Chem. Chem. Phys 13, 19643-19643 , 2011 |
2011 |
| Dielectric constant of ices and water: a lesson about water interactions |
The Journal of Physical Chemistry A 115 (23), 5745-5758 , 2011 |
2011 |
| Freezing transition and interaction potential in monolayers of microparticles at fluid interfaces |
Langmuir 27 (7), 3391-3400 , 2011 |
2011 |
| Phase diagram of a tetrahedral patchy particle model for different interaction ranges |
The Journal of Chemical Physics 132 (18) , 2010 |
2010 |
| Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model |
The Journal of chemical physics 132 (9), 094505 , 2010 |
2010 |
| Computer simulations of the restricted primitive model at very low temperature and density |
Journal of Physics: Condensed Matter 22 (10), 104122 , 2010 |
2010 |
| Dynamic Monte Carlo versus Brownian dynamics: A comparison for self-diffusion and crystallization in colloidal fluids |
The Journal of chemical physics 132 (19) , 2010 |
2010 |
| Dielectric constant of Ice Ih and Ice V: a computer simulation study |
The Journal of Physical Chemistry B 114 (18), 6089-6098 , 2010 |
2010 |
| Heat capacity of water: A signature of nuclear quantum effects |
The Journal of chemical physics 132 (4), 046101 , 2010 |
2010 |
| Widom line and the liquid–liquid critical point for the TIP4P/2005 water model |
The Journal of chemical physics 133 (23), 234502 , 2010 |
2010 |
| Determining the three-phase coexistence line in methane hydrates using computer simulations |
The Journal of chemical physics 133 (6), 064507 , 2010 |
2010 |
| The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry |
The Journal of chemical physics 132 (23), 234511 , 2010 |
2010 |
| Ion association in low-polarity solvents: comparisons between theory, simulation, and experiment |
Soft Matter 6 (12), 2793-2800 , 2010 |
2010 |
| Can the isotropic-smectic transition of colloidal hard rods occur via nucleation and growth? |
Faraday discussions 144, 253-269 , 2010 |
2010 |
| Non-equilibrium dynamics of an active colloidal “chucker” |
The Journal of chemical physics 132 (20) , 2010 |
2010 |
| Can gas hydrate structures be described using classical simulations? |
The Journal of chemical physics 132 (11), 114503 , 2010 |
2010 |
| Nuclear quantum effects in water clusters: the role of the molecular flexibility |
The Journal of Physical Chemistry B 114 (7), 2484-2492 , 2010 |
2010 |
| Stabilization of nanoparticle shells by competing interactions |
The Journal of Physical Chemistry C 114 (17), 7780-7786 , 2010 |
2010 |
| Role of the range in the fluid− crystal coexistence for a patchy particle model |
The Journal of Physical Chemistry B 113 (46), 15133-15136 , 2009 |
2009 |
| The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase |
Physical Chemistry Chemical Physics 11 (3), 543-555 , 2009 |
2009 |
| Hard spheres: crystallization and glass formation |
Philosophical Transactions of the Royal Society A: Mathematical, Physical … , 2009 |
2009 |
| Erratum: Comparison of simple perturbation-theory estimates for the liquid-solid and the liquid-vapour inter-facial free-energies of Lennard-Jones system |
Molecular Simulation 35 (05), 429-430 , 2009 |
2009 |
| Triple points and coexistence properties of the dense phases of water calculated using computer simulation |
Physical Chemistry Chemical Physics 11 (3), 556-562 , 2009 |
2009 |
| Hot Spots: A Molecular Dynamics Study Wang, Zun-Jing; Valeriani, Chantal; Frenkel |
Journal of Physical Chemistry B 113 (12), 3776-3784 , 2009 |
2009 |
| Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model |
The Journal of chemical physics 131 (12), 124518 , 2009 |
2009 |
| Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005 |
The Journal of chemical physics 131 (2), 024506 , 2009 |
2009 |
| What ice can teach us about water interactions: a critical comparison of the performance of different water models |
Faraday discussions 141, 251-276 , 2009 |
2009 |
| Plastic crystal phases of simple water models |
The Journal of chemical physics 130 (24), 244504 , 2009 |
2009 |
| Forward flux sampling for rare event simulations |
Journal of physics: Condensed matter 21 (46), 463102 , 2009 |
2009 |
| Crystallization of hard-sphere glasses |
Physical review letters 103 (13), 135704 , 2009 |
2009 |
| The phase diagram of water at negative pressures: Virtual ices |
The Journal of chemical physics 131 (3), 034510 , 2009 |
2009 |
| Colloidal gels assembled via a temporary interfacial scaffold |
Physical review letters 103 (25), 255502 , 2009 |
2009 |
| Homogeneous bubble nucleation driven by local hot spots: a molecular dynamics study |
The Journal of Physical Chemistry B 113 (12), 3776-3784 , 2009 |
2009 |
| Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima |
Molecular Physics 107 (4-6), 365-374 , 2009 |
2009 |
| Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins |
The Journal of chemical physics 129 (10), 104704 , 2008 |
2008 |
| Gel formation in suspensions of oppositely charged colloids: Mechanism and relation to the equilibrium phase diagram |
The Journal of Physical Chemistry B 112 (35), 10861-10872 , 2008 |
2008 |
| Irreducible finite-size effects in the surface free energy of NaCl crystals from crystal-nucleation data |
Physical review letters 100 (3), 036103 , 2008 |
2008 |
| Journal: Molecular Physics |
|
2008 |
| Vapour–liquid equilibrium of fluids composed by oblate molecules |
Molecular Physics 106 (11), 1331-1339 , 2008 |
2008 |
| diagram of carbon and diamond nucleation |
|
2008 |
| Nucleation in a sheared Ising model: effects of external field |
Progress of Theoretical Physics Supplement 175, 144-153 , 2008 |
2008 |
| Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins |
Journal of Physics: Condensed Matter 20 (15), 153101 , 2008 |
2008 |
| Crystallization and gelation in colloidal systems with short-ranged attractive interactions |
Physical Review E 78 (4), 041402 , 2008 |
2008 |
| Out-of-equilibrium processes in suspensions of oppositely charged colloids: liquid-to-crystal nucleation and gel formation |
Journal of Physics: Condensed Matter 20 (49), 494247 , 2008 |
2008 |
| Determination of the melting point of hard spheres from direct coexistence simulation methods |
The Journal of chemical physics 128 (15), 154507 , 2008 |
2008 |
| Irreducible Finite-Size Effects in the Surface Free Energy<? format?> of NaCl Crystals from Crystal-Nucleation Data |
Physical review letters 100 (3), 036103 , 2008 |
2008 |
| The thickness of a liquid layer on the free surface of ice as obtained from computer simulation |
The Journal of chemical physics 129 (1), 014702 , 2008 |
2008 |
| carbon and diamond nucleation |
|
2008 |
| State-of-the-art models for the phase diagram of carbon and diamond nucleation |
Molecular Physics 106 (16-18), 2011-2038 , 2008 |
2008 |
| Homogeneous nucleation under shear in a two-dimensional Ising model: Cluster growth, coalescence, and breakup |
The Journal of chemical physics 129 (13) , 2008 |
2008 |
| Numerical studies of nucleation pathways of ordered and disordered phases |
Universiteit van Amsterdam [Host] , 2007 |
2007 |
| Evidence for Out-of-Equilibrium Crystal Nucleation in Suspensions<? format?> of Oppositely Charged Colloids |
Physical review letters 99 (5), 055501 , 2007 |
2007 |
| Ice: A fruitful source of information about liquid water |
Journal of Molecular Liquids 136 (3), 214-220 , 2007 |
2007 |
| Equation of state, thermal expansion coefficient, and isothermal compressibility for ices Ih, II, III, V, and VI, as obtained from computer simulation |
The Journal of Physical Chemistry C 111 (43), 15877-15888 , 2007 |
2007 |
| The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models |
Physical Chemistry Chemical Physics 9 (22), 2775-2778 , 2007 |
2007 |
| Solubility of KF and NaCl in water by molecular simulation |
The Journal of chemical physics 126 (1), 014507 , 2007 |
2007 |
| Properties of ices at 0 K: A test of water models |
The Journal of chemical physics 127 (15), 154518 , 2007 |
2007 |
| Dipole-quadrupole force ratios determine the ability of potential models to describe the phase diagram of water |
Physical review letters 98 (23), 237801 , 2007 |
2007 |
| Complete phase behavior of the symmetrical colloidal electrolyte |
The Journal of chemical physics 127 (24), 244910 , 2007 |
2007 |
| Solubility of KF and NaCl in water by molecular simulation |
The Journal of chemical physics 126 (1) , 2007 |
2007 |
| Phase diagram of model anisotropic particles with octahedral symmetry |
The Journal of chemical physics 127 (5), 054501 , 2007 |
2007 |
| Revisiting the Frenkel-Ladd method to compute the free energy of solids: The Einstein molecule approach |
The Journal of chemical physics 127 (15), 154113 , 2007 |
2007 |
| Surface tension of the most popular models of water by using the test-area simulation method |
The Journal of chemical physics 126 (15), 154707 , 2007 |
2007 |
| Local structure of liquid carbon controls diamond nucleation |
Physical review letters 99 (5), 055702 , 2007 |
2007 |
| The water forcefield: Importance of dipolar and quadrupolar interactions |
The Journal of Physical Chemistry C 111 (43), 15811-15822 , 2007 |
2007 |
| Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations |
The Journal of Physical Chemistry B 111 (30), 8993-9000 , 2007 |
2007 |
| Evidence for out-of-equilibrium crystal nucleation in suspensions of oppositely charged colloids |
Physical review letters 99 (5), 055501 , 2007 |
2007 |
| Computing stationary distributions in equilibrium and nonequilibrium systems with forward flux sampling |
The Journal of chemical physics 127 (11) , 2007 |
2007 |
| Comparison of simple perturbation-theory estimates for the liquid–solid and the liquid–vapor interfacial free energies of Lennard-Jones systems |
Molecular Simulation 33 (13), 1023-1028 , 2007 |
2007 |
| A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate |
The Journal of chemical physics 125 (7) , 2006 |
2006 |
| Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice |
The Journal of chemical physics 125 (3), 034503 , 2006 |
2006 |
| Absence of superheating for ice Ih with a free surface: A new method of determining the melting point of different water models |
Molecular Physics 104 (22-24), 3583-3592 , 2006 |
2006 |
| A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate |
The Journal of chemical physics 125 (7), 074510 , 2006 |
2006 |
| The melting temperature of the six site potential model of water |
The Journal of chemical physics 125 (16), 166101 , 2006 |
2006 |
| The melting point of ice for common water models calculated from direct coexistence of the solid-liquid interface |
The Journal of chemical physics 124 (14), 144506 , 2006 |
2006 |
| Erratum: Solid-fluid equilibrium for a molecular model with short ranged directional forces [J. Chem. Phys. 109, 9938 |
The Journal of Chemical Physics 125, 109901 , 2006 |
2006 |
| Computer simulation of two new solid phases of water: Ice XIII and ice XIV |
The Journal of chemical physics 125 (11), 116101 , 2006 |
2006 |
| A potential model for the study of ices and amorphous water: TIP4P/Ice |
The Journal of chemical physics 122 (23), 234511 , 2005 |
2005 |
| Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies |
Computer physics communications 170 (2), 137-143 , 2005 |
2005 |
| Can simple models describe the phase diagram of water? |
Journal of Physics: Condensed Matter 17 (45), S3283 , 2005 |
2005 |
| Relation between the melting temperature and the temperature of maximum density for the most common models of water |
The Journal of chemical physics 123 (14), 144504 , 2005 |
2005 |
| The range of meta stability of ice-water melting for two simple models of water |
Molecular physics 103 (1), 1-5 , 2005 |
2005 |
| A potential model for the study of ices and amorphous water: TIP4P/Ice |
The Journal of chemical physics 122 (23), 234511 , 2005 |
2005 |
| Radial distribution functions and densities for the SPC/E, TIP4P and TIP5P models for liquid water and ices I h, I c, II, III, IV, V, VI, VII, VIII, IX, XI and XII |
Physical Chemistry Chemical Physics 7 (7), 1450-1456 , 2005 |
2005 |
| A general purpose model for the condensed phases of water: TIP4P/2005 |
The Journal of chemical physics 123 (23), 234505 , 2005 |
2005 |
| Rate of homogeneous crystal nucleation in molten NaCl |
The Journal of chemical physics 122 (19) , 2005 |
2005 |
| The melting temperature of the most common models of water |
Journal of Chemical Physics 122 (11), 114507-114507 , 2005 |
2005 |
| The melting temperature of the most common models of water |
The Journal of chemical physics 122 (11), 114507 , 2005 |
2005 |
| Combinatorial entropy and phase diagram of partially ordered ice phases |
The Journal of chemical physics 121 (20), 10145-10158 , 2004 |
2004 |
| Phase diagram of water from computer simulation |
Physical review letters 92 (25), 255701 , 2004 |
2004 |
| Molecular modeling of flexible molecules. Vapor–liquid and fluid–solid equilibria |
Journal of molecular liquids 113 (1-3), 37-51 , 2004 |
2004 |
| Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K |
The Journal of chemical physics 121 (23), 11907-11911 , 2004 |
2004 |
| Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models |
The Journal of chemical physics 120 (8), 3957-3968 , 2004 |
2004 |
| Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: Comparison with flexible models |
The Journal of chemical physics 120 (8), 3957-3968 , 2004 |
2004 |
| Tracing the phase diagram of the four-site water potential (TIP4P) |
The Journal of chemical physics 121 (2), 1165-1166 , 2004 |
2004 |
| The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation |
Molecular Physics 101 (14), 2241-2255 , 2003 |
2003 |
| Critical properties of molecular fluids from the virial series |
The Journal of chemical physics 119 (21), 11367-11373 , 2003 |
2003 |
| The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim’s thermodynamic perturbation theory |
The Journal of chemical physics 118 (23), 10696-10706 , 2003 |
2003 |
| Characterization of the order-disorder transition of a charged hard-sphere model |
Physical Review E 68 (5), 052501 , 2003 |
2003 |
| Fluid–solid equilibria of flexible and linear rigid tangent chains from Wertheim’s thermodynamic perturbation theory |
The Journal of chemical physics 119 (20), 10958-10971 , 2003 |
2003 |
| Fluctuation-Dissipation Relations and Energy Landscape in an Out-of-Equilibrium<? format?> Strong-Glass-Forming Liquid |
Physical review letters 90 (11), 115503 , 2003 |
2003 |
| Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones models |
Physical Chemistry Chemical Physics 5 (13), 2851-2857 , 2003 |
2003 |
| The fluid–solid equilibrium for a charged hard sphere model revisited |
The Journal of chemical physics 119 (2), 964-971 , 2003 |
2003 |
| Bonded hard-sphere theory and computer simulation of the equation of state of linear fused–hard-sphere fluids |
The Journal of chemical physics 119 (18), 9633-9639 , 2003 |
2003 |
| Study of the solid-liquid-vapour phase equilibria of flexible chain molecules using Wertheim's thermodynamic perturbation theory |
Molecular Physics 101 (3), 449-458 , 2003 |
2003 |
| A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere model |
The Journal of chemical physics 117 (22), 10370-10379 , 2002 |
2002 |
| The global phase diagram of the Gay–Berne model |
The Journal of chemical physics 117 (13), 6313-6322 , 2002 |
2002 |
| A computer simulation study of racemic mixtures |
Molecular Physics 100 (15), 2397-2415 , 2002 |
2002 |
| The second virial coefficient of the dipolar two center Lennard-Jones model |
Physical Chemistry Chemical Physics 4 (13), 3000-3007 , 2002 |
2002 |
| Scaling laws for the equation of state of flexible and linear tangent hard sphere chains |
Physical Review E 65 (5), 052501 , 2002 |
2002 |
| Extending Wertheim’s perturbation theory to the solid phase of Lennard-Jones chains: Determination of the global phase diagram |
The Journal of chemical physics 116 (17), 7645-7655 , 2002 |
2002 |
| Fluid solid equilibrium for two dimensional tangent hard disk chains from Wertheim’s perturbation theory |
The Journal of chemical physics 116 (5), 1757-1759 , 2002 |
2002 |
| The effect of flexibility on the phase diagram of simple molecular models |
Physical Chemistry Chemical Physics 4 (6), 853-862 , 2002 |
2002 |
| Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations |
The Journal of Chemical Physics 115 (9), 4203-4211 , 2001 |
2001 |
| The second virial coefficient of quadrupolar two center Lennard-Jones models |
Physical Chemistry Chemical Physics 3 (7), 1289-1296 , 2001 |
2001 |
| Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations |
The Journal of Chemical Physics 115 (13), 6220-6235 , 2001 |
2001 |
| Extending Wertheim’s perturbation theory to the solid phase: The freezing of the pearl-necklace model |
The Journal of Chemical Physics 114 (23), 10411-10418 , 2001 |
2001 |
| Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model |
Physical Review E 64 (1), 011703 , 2001 |
2001 |
| Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim’s thermodynamic perturbation theory and computer simulations |
The Journal of Chemical Physics 113 (1), 419-433 , 2000 |
2000 |
| Evaluating virial coefficients for multicomponent mixtures: hard sphere mixtures and flexible chains |
Molecular Physics 98 (15), 973-985 , 2000 |
2000 |
| An application of cell theory to molecular models of n-alkane solids |
Molecular Physics 98 (6), 363-370 , 2000 |
2000 |
| The virial coefficients of the pearl-necklace model |
The Journal of Chemical Physics 113 (22), 10398-10409 , 2000 |
2000 |
| Critical temperature of infinitely long chains from Wertheim's perturbation theory |
Molecular Physics 98 (17), 1295-1308 , 2000 |
2000 |
| Order-disorder transition in the solid phase of a charged hard sphere model |
Physical review letters 85 (15), 3217 , 2000 |
2000 |
| Determination of potential parameters for alkanes |
The Journal of chemical physics 111 (1), 438-439 , 1999 |
1999 |
| Critical properties of mixtures of alkanes from perturbation theory |
The Journal of chemical physics 111 (7), 3183-3191 , 1999 |
1999 |
| Monte Carlo simulations of dipolar and quadrupolar linear Kihara fluids. A test of thermodynamic perturbation theory |
Molecular Physics 96 (1), 123-132 , 1999 |
1999 |
| Excess properties of mixtures of n-alkanes from perturbation theory |
The Journal of chemical physics 111 (7), 3192-3202 , 1999 |
1999 |
| Solid–fluid equilibrium for a molecular model with short ranged directional forces |
The Journal of chemical physics 109 (22), 9938-9949 , 1998 |
1998 |
| Vapor–liquid equilibria of linear and branched alkanes from perturbation theory |
The Journal of chemical physics 109 (13), 5681-5690 , 1998 |
1998 |
| Structure and phase diagram of mixtures of hard spheres in the limit of infinite size ratio |
The Journal of chemical physics 108 (7), 3074-3075 , 1998 |
1998 |
| The structure and adsorption of diatomic fluids in disordered porous media. A Monte Carlo simulation study |
Molecular Physics 95 (4), 701-712 , 1998 |
1998 |
| Understanding the phase diagrams of quadrupolar molecules |
Journal of molecular liquids 76 (3), 157-169 , 1998 |
1998 |
| Adsorption of dimerizing and dimer fluids in disordered porous media |
The Journal of Physical Chemistry B 102 (16), 3012-3017 , 1998 |
1998 |
| The second virial coefficient of hard alkane models |
The Journal of chemical physics 109 (13), 5670-5680 , 1998 |
1998 |
| Adsorption isotherm for flexible molecules in random porous media. Can we regard the system as a binary mixture? |
The Journal of chemical physics 106 (5), 1997-2011 , 1997 |
1997 |
| Accurate simulations of the vapor-liquid equilibrium of important organic solvents and other diatomics |
The Journal of Physical Chemistry B 101 (34), 6763-6771 , 1997 |
1997 |
| Plastic crystal phases of hard dumbbells and hard spherocylinders |
The Journal of chemical physics 107 (7), 2696-2697 , 1997 |
1997 |
| Thermodynamics of fluids obtained by mapping the collision properties |
Physical Review E 53 (3), 2326 , 1996 |
1996 |
| Understanding the critical properties of chain molecules |
Molecular Physics 88 (6), 1575-1602 , 1996 |
1996 |
| Equation of state for hard n‐alkane models: Long chains |
The Journal of chemical physics 104 (2), 701-713 , 1996 |
1996 |
| Fluid-solid equilibrium of a charged hard-sphere model |
Physical Review E 54 (3), 2746 , 1996 |
1996 |
| Second virial coefficients, critical temperatures, and the molecular shapes of long n ‐alkanes |
The Journal of chemical physics 105 (10), 4223-4233 , 1996 |
1996 |
| Absence of criticality in the reference hypernetted chain equation for short ranged potentials |
Molecular Physics 87 (5), 1235-1242 , 1996 |
1996 |
| The vapour-liquid equilibrium of n-alkanes |
Journal of Physics: Condensed Matter 8 (47), 9643 , 1996 |
1996 |
| Solid-fluid equilibrium: new perspectives from molecular theory |
Fluid phase equilibria 117 (1-2), 114-125 , 1996 |
1996 |
| Vapour-liquid equilibria of propane and n-alkane conformers |
Molecular Physics 85 (4), 679-699 , 1995 |
1995 |
| Location of the Fisher-Widom line for systems interacting through short-ranged potentials |
Physical Review E 51 (4), 3146 , 1995 |
1995 |
| Structure of variable-width square-well fluids from the reference hypernetted chain equation |
Molecular Physics 86 (4), 857-864 , 1995 |
1995 |
| Solid–fluid equilibria for quadrupolar hard dumbbells via Monte Carlo simulation |
The Journal of chemical physics 102 (3), 1361-1372 , 1995 |
1995 |
| Computer simulation of vapor‐liquid equilibria of linear dipolar fluids: Departures from the principle of corresponding states |
The Journal of chemical physics 102 (18), 7204-7215 , 1995 |
1995 |
| Packing effects on the conformational equilibrium of alkanes |
Molecular Physics 84 (2), 435-450 , 1995 |
1995 |
| Solid-liquid equilibrium for quadrupolar molecules |
Molecular Physics 85 (2), 413-421 , 1995 |
1995 |
| Reaction field simulations of the vapor-liquid equilibria of dipolar fluids: Does the reaction field dielectric constant affect the coexistence properties? |
Chemical physics letters 231 (4-6), 366-372 , 1994 |
1994 |
| Computer simulation of vapor–liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding states |
The Journal of chemical physics 101 (5), 4166-4176 , 1994 |
1994 |
| Vapor-Liquid Equilibrium of Pure Fluids from a Simple Thermodynamic Perturbation Theory |
The Journal of Physical Chemistry 98 (20), 5355-5361 , 1994 |
1994 |
| Isotropic‐nematic transition of hard polar and nonpolar molecules |
The Journal of chemical physics 100 (9), 6727-6737 , 1994 |
1994 |
| Linear hard sphere models Virial coefficients and equation of state |
Molecular Physics 82 (6), 1233-1247 , 1994 |
1994 |
| Virial coefficients and equation of state of hard alkane models |
The Journal of chemical physics 100 (3), 2182-2190 , 1994 |
1994 |
| Liquid-Vapor Equilibria of Polar Fluids from a van der Waals-like Theory |
The Journal of Physical Chemistry 98 (43), 11181-11192 , 1994 |
1994 |
| A fast algorithm to evaluate the shortest distance between rods |
Computers & chemistry 18 (1), 55-59 , 1994 |
1994 |
| Adsorption of fluids in disordered porous media from integral equation theory |
The Journal of chemical physics 99 (4), 3003-3013 , 1993 |
1993 |
| Improved results for the potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes |
Molecular Physics 80 (6), 1565-1567 , 1993 |
1993 |
| A generalized van der Waals theory of solid-fluid equilibria for non-spherical molecules |
Molecular Physics 79 (5), 1063-1072 , 1993 |
1993 |
| Monte Carlo study of quadrupolar Kihara fluids |
Molecular Physics 75 (4), 881-895 , 1992 |
1992 |
| Application of cell theory to the thermodynamic properties of hard dumbbell solids |
Molecular Physics 77 (5), 803-821 , 1992 |
1992 |
| Solid–fluid equilibria for hard dumbbells via Monte Carlo simulation |
The Journal of chemical physics 96 (12), 9060-9072 , 1992 |
1992 |
| Thermodynamic properties of nonpolar molecular fluids of different geometries from perturbation theory |
The Journal of Physical Chemistry 96 (4), 1900-1905 , 1992 |
1992 |
| On the stability of the plastic crystal phase of hard dumbbell solids |
The Journal of chemical physics 97 (11), 8543-8548 , 1992 |
1992 |
| Liquid-vapor equilibria of linear Kihara molecules |
The Journal of Physical Chemistry 96 (18), 7431-7437 , 1992 |
1992 |
| Thermodynamic properties of mixtures of Kihara molecular fluids from perturbation theory |
The Journal of Physical Chemistry 96 (4), 1895-1899 , 1992 |
1992 |
| A perturbation theory of hard quadrupolar fluids |
Molecular Physics 75 (2), 427-442 , 1992 |
1992 |
| Structural study of the angle-averaged soft Kihara potential for linear molecular models: A test of perturbation theory |
Molecular Physics 72 (1), 215-228 , 1991 |
1991 |
| Potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes |
Molecular Physics 73 (3), 691-701 , 1991 |
1991 |
| A bridge between Fischer and Boublik thermodynamic perturbation theories: calculating thermodynamic properties of pure substances |
Molecular Physics 74 (1), 161-176 , 1991 |
1991 |
| Improved perturbation theory of Kihara fluids |
Chemical physics letters 185 (5-6), 516-521 , 1991 |
1991 |
| Perturbation theory of angular molecules interacting through the Kihara potential |
The Journal of chemical physics 94 (1), 310-320 , 1991 |
1991 |
| Solution of the Percus-Yevick Equation for Linear Molecules Interacting through Either a Kihara or a Soft Repulsive Potential |
Physics and Chemistry of Liquids 23 (1), 1-14 , 1991 |
1991 |
| Molecular dynamics study of propane using two simple potential models |
The Journal of chemical physics 93 (11), 8171-8179 , 1990 |
1990 |
| Equation of state of chain molecules |
The Journal of chemical physics 93 (1), 730-736 , 1990 |
1990 |
| Quadrupolar hard Gaussian-overlap fluid |
Molecular physics 71 (6), 1193-1203 , 1990 |
1990 |
| Monte Carlo study of rod-like molecules: A test of perturbation theory for the Kihara model |
Molecular physics 67 (3), 633-650 , 1989 |
1989 |
| Molecular dynamics studies for the new refrigerant R152a with simple model potentials |
Molecular Physics 68 (5), 1079-1093 , 1989 |
1989 |
| A generalization for mixtures of a fast algorithm to calculate some intermolecular orientational averages |
Computers & chemistry 12 (4), 343-356 , 1988 |
1988 |
