Peter T. Cummings

Peter T. Cummings's AcademicInfluence.com Rankings

Peter T. Cummings

Chemistry

#1960

World Rank

#2788

Historical Rank

#660

USA Rank

Chemical Engineering

#155

World Rank

#169

Historical Rank

#61

USA Rank

chemistry Degrees

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Chemistry

Peter T. Cummings's Degrees

Bachelors Chemical Engineering University of Melbourne
Masters Chemical Engineering University of Melbourne
PhD Chemical Engineering University of Melbourne

Why Is Peter T. Cummings Influential?

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According to Wikipedia, Peter T. Cummings is an Australian-American chemical engineer, currently the John R. Hall Professor of Chemical Engineering and associate dean for research for the school of engineering at Vanderbilt University. He formerly held positions at the University of Virginia and the University of Tennessee, Knoxville.

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Peter T. Cummings's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Tumor Morphology and Phenotypic Evolution Driven by Selective Pressure from the Microenvironment (2006) (707)
Fluid phase equilibria (2005) (568)
Three-dimensional tracking of motile bacteria near a solid planar surface. (1995) (328)
Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size (2011) (292)
Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties. (2004) (276)
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials (2004) (229)
Water in carbon nanotubes: adsorption isotherms and thermodynamic properties from molecular simulation. (2005) (208)
Improvement of Quality in Publication of Experimental Thermophysical Property Data: Challenges, Assessment Tools, Global Implementation, and Online Support (2013) (207)
Characterization of titanium dioxide nanoparticles using molecular dynamics simulations. (2005) (197)
From dimer to condensed phases at extreme conditions: accurate predictions of the properties of water by a Gaussian charge polarizable model. (2005) (190)
Simulations of the Quartz(1011)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments (2011) (177)
Oscillatory Behavior of Double-Walled Nanotubes under Extension: A Simple Nanoscale Damped Spring (2003) (175)
Water Adsorption in Carbon-Slit Nanopores (2003) (168)
Process optimization via simulated annealing: Application to network design (1989) (166)
Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation (1997) (162)
Molecular simulation of water along the liquid–vapor coexistence curve from 25 °C to the critical point (1990) (152)
Fluidity of hydration layers nanoconfined between mica surfaces. (2005) (144)
Simulation of supercritical water and of supercritical aqueous solutions (1991) (144)
Nanoscale perturbations of room temperature ionic liquid structure at charged and uncharged interfaces. (2012) (141)
Molecular dynamics simulation of titanium dioxide nanoparticle sintering. (2005) (138)
Statistical mechanical models of chemical reactions: Analytic solution of models ofA+B⇌ABin the Percus-Yevick approximation (1984) (134)
C60 binds to and deforms nucleotides. (2005) (134)
Computational Insights into Materials and Interfaces for Capacitive Energy Storage (2017) (134)
Solute‐induced effects on the structure and thermodynamics of infinitely dilute mixtures (1994) (133)
Bias-dependent molecular-level structure of electrical double layer in ionic liquid on graphite. (2013) (128)
Hydrogen bonding in supercritical water (1994) (128)
NA+-CL- ION PAIR ASSOCIATION IN SUPERCRITICAL WATER (1995) (125)
Engineering a simple polarizable model for the molecular simulation of water applicable over wide ranges of state conditions (1996) (124)
Comparison of shear flow of hexadecane in a confined geometry and in bulk (1997) (124)
SHARP REGULARITY COEFFICIENT ESTIMATES FOR COMPLEX-VALUED ACOUSTIC AND ELASTIC HELMHOLTZ EQUATIONS (2006) (123)
Curvature Effect on the Capacitance of Electric Double Layers at Ionic Liquid/Onion-Like Carbon Interfaces. (2012) (121)
Molecular dynamics simulations of the rheology of normal decane, hexadecane, and tetracosane (1996) (120)
Comparison of nonequilibrium molecular dynamics with experimental measurements in the nonlinear shear-thinning regime. (2002) (119)
Molecular simulations of liquid-liquid interfacial properties: water-n-alkane and water-methanol-n-alkane systems. (2003) (118)
Alkyl Chain Length and Temperature Effects on Structural Properties of Pyrrolidinium-Based Ionic Liquids: A Combined Atomistic Simulation and Small-Angle X-ray Scattering Study (2012) (117)
Molecular Insights into Carbon Supercapacitors Based on Room-Temperature Ionic Liquids (2013) (114)
Dynamics and structure of hydration water on rutile and cassiterite nanopowders studied by quasielastic neutron scattering and molecular dynamics simulations. (2007) (110)
Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments (2004) (110)
Supercritical fluid behavior at nanoscale interfaces: Implications for CO2 sequestration in geologic formations (2010) (108)
Mathematical modeling of cancer: the future of prognosis and treatment. (2005) (107)
The oscillatory damped behaviour of incommensurate double-walled carbon nanotubes (2005) (107)
Molecular simulation of the transition from liquidlike to solidlike behavior in complex fluids confined to nanoscale gaps (2001) (106)
Nonequilibrium molecular dynamics approaches to transport properties and non-Newtonian fluid rheology (1992) (106)
Determination of the Gibbs Free Energy of Gas Replacement in SI Clathrate Hydrates by Molecular Simulation (2002) (105)
Hydration structure of water confined between mica surfaces. (2006) (101)
Structural Origins of Potential Dependent Hysteresis at the Electrified Graphene/Ionic Liquid Interface (2014) (99)
Interaction site models for molecular fluids (1982) (98)
Molecular dynamics study of the structure and thermophysical properties of model sI clathrate hydrates (2002) (96)
Multiple time step nonequilibrium molecular dynamics simulation of the rheological properties of liquid n-decane (1996) (95)
Microstructure of ambient and supercritical water. Direct comparison between simulation and neutron scattering experiments (1996) (95)
Phase transformations during sintering of titania nanoparticles. (2008) (93)
An off-lattice hybrid discrete-continuum model of tumor growth and invasion. (2010) (93)
Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 1. Structural Properties of Aggregates (2001) (87)
Enhancing graphene capacitance by nitrogen: effects of doping configuration and concentration. (2016) (84)
Generation of percolation cluster perimeters by a random walk (1984) (83)
Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework. (2008) (82)
Molecular Dynamics Study of Water Adsorption on TiO2 Nanoparticles (2007) (80)
Recent developments in non-Newtonian molecular dynamics (1998) (77)
Simulated water adsorption in chemically heterogeneous carbon nanotubes. (2006) (76)
A molecular dynamics study of a short-chain polyethylene melt. I. Steady-state shear (2000) (76)
Shear behavior of squalane and tetracosane under extreme confinement. I. Model, simulation method, and interfacial slip (1997) (76)
Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes (1998) (73)
Scheduling of serial multiproduct batch processes via simulated annealing (1990) (72)
Simulated water adsorption isotherms in carbon nanopores (2004) (72)
International Assessment of Research and Development in Simulation-Based Engineering and Science. Panel Report (2011) (70)
Effect of temperature on the adsorption of water in porous carbons. (2005) (70)
Interfacial ionic ‘liquids’: connecting static and dynamic structures (2014) (68)
Molecular‐Based Modeling of Water and Aqueous Solutions at Supercritical Conditions (1999) (68)
Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation (1998) (67)
Phase transitions in nanoconfined fluids: The evidence from simulation and theory (2010) (67)
Investigating the quartz (1010)/water interface using classical and ab initio molecular dynamics. (2011) (67)
Dynamics of Hydration Water on Rutile Studied by Backscattering Neutron Spectroscopy and Molecular Dynamics Simulation (2008) (66)
Algorithmic efficiency of simulated annealing for heat exchanger network design (1990) (64)
Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature (2013) (63)
Distinctive Nanoscale Organization of Dicationic versus Monocationic Ionic Liquids (2013) (63)
Dynamic and structural properties of room-temperature ionic liquids near silica and carbon surfaces. (2013) (63)
Electric double layer at the rutile (110) surface. 3. Inhomogeneous viscosity and diffusivity measurement by computer simulations (2007) (63)
Random walk calculations for bacterial migration in porous media. (1995) (62)
Critical behavior of the Yukawa fluid in the mean spherical approximation (1983) (62)
Arguments for and against standardized mean differences (effect sizes). (2011) (62)
A model for association in electrolytes. Analytic solution of the hypernetted‐chain/mean spherical approximation (1985) (61)
Solvation in supercritical water (1992) (60)
Percus-Yevick theory of correlation functions and nucleation effects in the sticky hard-sphere model (1976) (59)
Comment on "structure and dynamics of liquid water on rutile TiO 2(110)" (2012) (59)
Exact asymptotic form of the site-site direct correlation function for rigid polar molecules (1981) (58)
Rheology of lubricant basestocks: A molecular dynamics study of C30 isomers (2000) (58)
Sintering of titanium dioxide nanoparticles: a comparison between molecular dynamics and phenomenological modeling (2008) (57)
Perturbation Expansion of Alt's Cell Balance Equations Reduces to Segel's One-Dimensional Equations for Shallow Chemoattractant Gradients (1998) (57)
Simple transferable intermolecular potential for the molecular simulation of water over wide ranges of state conditions (1998) (57)
Examining the rheology of 9-octylheptadecane to giga-pascal pressures (2001) (56)
Self-Assembly of Reverse Micelles in Water/Surfactant/Carbon Dioxide Systems by Molecular Simulation (1999) (55)
Human Mammary Epithelial Cells Exhibit a Bimodal Correlated Random Walk Pattern (2010) (55)
Continuous transition from double-layer to Faradaic charge storage in confined electrolytes (2022) (55)
Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. (2006) (54)
Fundamental aspects of electric double layer force-distance measurements at liquid-solid interfaces using atomic force microscopy (2016) (54)
Molecular simulation study of solvation structure in supercritical aqueous solutions (1994) (54)
Steady state simulation of planar elongation flow by nonequilibrium molecular dynamics (1999) (53)
Comment on: Nonequilibrium molecular dynamics calculation of self‐diffusion in a non‐Newtonian fluid subject to a Couette strain field (1991) (53)
On the Yukawa closure of the Ornstein-Zernike equation (1979) (52)
Mean spherical approximation for a model liquid metal potential (1981) (50)
Molecular dynamics simulations of stretched gold nanowires: the relative utility of different semiempirical potentials. (2007) (50)
Molecular dynamics study of the nano-rheology of n-dodecane confined between planar surfaces (2003) (50)
In Situ Electrochemical Dilatometry of Onion-Like Carbon and Carbon Black (2012) (50)
In Situ Electrochemical Dilatometry of Onion-Like Carbon and Carbon Black (2012) (50)
Scalable Screening of Soft Matter: A Case Study of Mixtures of Ionic Liquids and Organic Solvents. (2019) (49)
Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane). (2005) (49)
Suppression of the dynamic transition in surface water at low hydration levels: a study of water on rutile. (2009) (49)
Densification of Ionic Liquid Molecules within a Hierarchical Nanoporous Carbon Structure Revealed by Small-Angle Scattering and Molecular Dynamics Simulation (2014) (49)
Experimental measurement of vapor-liquid equilibrium in alcohol/water/salt systems (1990) (48)
Statistical mechanical models of chemical reactions (1987) (48)
Electric double layer at metal oxide surfaces: static properties of the cassiterite-water interface. (2007) (47)
Liquid—gas transition for hard spheres with attractive Yukawa tail interactions (1979) (47)
Calculation of Viscous EHL Traction for Squalane Using Molecular Simulation and Rheometry (2002) (47)
The Electrical Double Layer of Dicationic Ionic Liquids at Onion-like Carbon Surface (2014) (47)
VAPOR-LIQUID PHASE COEXISTENCE OF ALKANE-CARBON DIOXIDE AND PERFLUOROALKANE-CARBON DIOXIDE MIXTURES (1999) (46)
Effect of cation on diffusion coefficient of ionic liquids at onion-like carbon electrodes (2014) (45)
Comment on ‘Near critical phase behaviour of dilute mixtures’ (1995) (45)
Effect of the range of interactions on the properties of fluids. Phase equilibria in pure carbon dioxide, acetone, methanol, and water (2002) (44)
The Association between Cholesterol and Death from Injury (1994) (43)
Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode. (2012) (43)
On the relationship between cell balance equations for chemotactic cell populations (1992) (43)
Flowshop sequencing with non-permutation schedules (1991) (43)
Molecular Simulation Study of Tetraalkylammonium Halides. 1. Solvation Structure and Hydrogen Bonding in Aqueous Solutions (1997) (43)
Vapor-liquid equilibrium simulations of the SCPDP model of water (2002) (42)
Configurational bias Gibbs ensemble Monte Carlo simulation of vapor-liquid equilibria of linear and short-branched alkanes (1997) (42)
Molecular dynamics study of carbon nanotube oscillators revisited. (2006) (41)
Shear behavior of squalane and tetracosane under extreme confinement. III. Effect of confinement on viscosity (1997) (40)
Influence of surface oxidation on ion dynamics and capacitance in porous and nonporous carbon electrodes (2016) (40)
Polarizable contributions to the surface tension of liquid water. (2006) (40)
A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps. (2016) (40)
Engineering the Interlayer Spacing by Pre‐Intercalation for High Performance Supercapacitor MXene Electrodes in Room Temperature Ionic Liquid (2021) (40)
Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: A comparative study of Ewald sum and reaction field approaches (1986) (40)
Molecular dynamics simulation of the limiting conductance of NaCl in supercritical water (1998) (40)
Solution of the Ornstein–Zernike equation in the vicinity of the critical point of a simple fluid (1985) (40)
Shear behavior of squalane and tetracosane under extreme confinement. II. Confined film structure (1997) (40)
Characterizing the viscosity–temperature dependence of lubricants by molecular simulation (2001) (40)
Solvation in high-temperature electrolyte solutions. II. Some formal results (1999) (40)
Molecular simulations of stretching gold nanowires in solvents (2007) (40)
Simulated Water Adsorption Isotherms in Hydrophilic and Hydrophobic Cylindrical Nanopores (2005) (39)
Dielectric constant of dipolar hard sphere mixtures (1986) (39)
Gibbs ensemble simulation of phase equilibrium in the hard core two-Yukawa fluid model for the Lennard-Jones fluid (1989) (39)
Solvent Polarity Governs Ion Interactions and Transport in a Solvated Room-Temperature Ionic Liquid. (2017) (38)
Modeling the interaction between integrin-binding peptide (RGD) and rutile surface: the effect of cation mediation on Asp adsorption. (2012) (38)
Anomalies in the Solubility of Alkanes in Near-Critical Water (2003) (38)
Non-equilibrium molecular dynamics simulation of dense fluid methane (1986) (37)
Strain‐Based In Situ Study of Anion and Cation Insertion into Porous Carbon Electrodes with Different Pore Sizes (2014) (37)
Layering Behavior and Axial Phase Equilibria of Pure Water and Water + Carbon Dioxide Inside Single Wall Carbon Nanotubes (2002) (37)
Residence time calculation for chemotactic bacteria within porous media. (1997) (37)
Mathematical models for motile bacterial transport in cylindrical tubes. (1998) (36)
Ionic liquid structure, dynamics, and electrosorption in carbon electrodes with bimodal pores and heterogeneous surfaces (2018) (36)
Molecular dynamics simulation of limiting conductances for LiCl, NaBr, and CsBr in supercritical water (2000) (36)
Auxiliary sites in the RISM approximation for molecular fluids (1981) (36)
Predicting the Newtonian viscosity of complex fluids from high strain rate molecular simulations (2002) (36)
Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions (2013) (36)
Interfaces of dicationic ionic liquids and graphene: a molecular dynamics simulation study (2014) (36)
Effective Interactions between Polyhedral Oligomeric Sislesquioxanes Dissolved in Normal Hexadecane from Molecular Simulation (2005) (36)
Shear viscosity of a simple fluid over a wide range of strain rates (2002) (35)
Coarse-grained force field for simulating polymer-tethered silsesquioxane self-assembly in solution. (2007) (35)
Phase Transitions of Water in Graphite and Mica Pores (2011) (35)
Self-assembly of 1,4-benzenedithiolate/tetrahydrofuran on a gold surface: a Monte Carlo simulation study. (2006) (35)
Topological defects in electric double layers of ionic liquids at carbon interfaces (2015) (35)
CELLULAR DYNAMICS SIMULATIONS OF BACTERIAL CHEMOTAXIS (1993) (35)
The importance of polarizability in the modeling of solubility: quantifying the effect of solute polarizability on the solubility of small nonpolar solutes in popular models of water. (2008) (35)
Computational insight into the capacitive performance of graphene edge planes (2017) (34)
A molecular dynamics study of the Gibbs free energy of solvation of fullerene particles in octanol and water (2009) (34)
Adsorption of arginine-glycine-aspartate tripeptide onto negatively charged rutile (110) mediated by cations: the effect of surface hydroxylation. (2013) (34)
The dielectric constant of polar hard dumb-bells (1982) (34)
Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions. (2013) (34)
Computer Simulation of the Dielectric Properties of Liquid Water (1989) (34)
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions. (2013) (34)
The structure of water from 25∞C to 457∞C: comparison between neutron scattering and molecular simulation (2000) (34)
Aqua ions-graphene interfacial and confinement behavior: insights from isobaric-isothermal molecular dynamics. (2011) (33)
A Hierarchical, Component Based Approach to Screening Properties of Soft Matter (2015) (33)
SOLVATION IN HIGH-TEMPERATURE ELECTROLYTE SOLUTIONS. I. HYDRATION SHELL BEHAVIOR FROM MOLECULAR SIMULATION (1999) (33)
Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces. (2015) (33)
The calculation of viscosity of liquid n-decane and n-hexadecane by the Green-Kubo method (1998) (33)
Temperature and density effects on the high temperature ionic speciation in dilute Na+/Cl− aqueous solutions (1996) (33)
Organic-inorganic telechelic molecules: solution properties from simulations. (2006) (33)
Solution of the polymer Percus-Yevick approximation for the multicomponent totally flexible sticky two-point model of polymerizing fluid (1995) (33)
Hydrogen bonding and induced dipole moments in water: predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics. (2006) (32)
Nonequilibrium Molecular Dynamics Simulation of the Rheology of Linear and Branched Alkanes (1998) (32)
H3O+/Cl− ion-pair formation in high-temperature aqueous solutions (2000) (32)
Nonequilibrium molecular dynamics study of shear and shear‐free flows in simple fluids (1995) (32)
Direct evidence for fluid–solid transition of nanoconfined fluids (2010) (32)
Direct evidence for fluid–solid transition of nanoconfined fluids (2010) (32)
Pre-Sodiated Ti3C2Tx MXene Structure and Behavior as Electrode for Sodium-Ion Capacitors. (2021) (32)
Solvation effect on kinetic rate constant of reactions in supercritical solvents (1998) (32)
Analytic solution of the molecular Ornstein–Zernike equation for nonspherical molecules. Spheres with anisotropic surface adhesion (1986) (31)
Computational Chemistry for Molecular Electronics (2003) (30)
Microstructure of room temperature ionic liquids at stepped graphite electrodes (2015) (30)
Resummed thermodynamic perturbation theory for central force associating potential: One-patch model. (2010) (30)
Interplay between molecular simulation and neutron scattering in developing new insights into the structure of water (1998) (29)
Molecular simulation of the temperature- and density-dependence of ionic hydration in aqueous SrCl2 solutions using rigid and flexible water models (1999) (29)
Molecular dynamics simulation of the rheological and dynamical properties of a model alkane fluid under confinement (1999) (29)
Shear viscosity of model mixtures by nonequilibrium molecular dynamics. I. Argon–krypton mixtures (1993) (29)
Coexistence Densities of Methane and Propane by Canonical Molecular Dynamics and Gibbs Ensemble Monte Carlo Simulations (2003) (28)
Molecular simulation study of speciation in supercritical aqueous NaCl solutions (1997) (28)
Comparison of cation adsorption by isostructural rutile and cassiterite. (2011) (28)
Nonequilibrium molecular dynamics calculation of the shear viscosity of liquid water (1988) (28)
Investigation of bone resorption within a cortical basic multicellular unit using a lattice-based computational model. (2011) (27)
Brownian dynamics simulation of bead-spring chain models for dilute polymer solutions in elongational flow (1995) (27)
The calculation of the viscosity from the autocorrelation function using molecular and atomic stress tensors (1996) (27)
Shear dynamics of hydration layers. (2006) (27)
On the relation between the Wertheim’s two‐density integral equation theory for associating fluids and Chandler–Silbey–Ladanyi integral equation theory for site–site molecular fluids (1996) (27)
A general solution of the molecular Ornstein–Zernike equation for spheres with anisotropic adhesion and electric multipoles (1990) (26)
Cell balance equation for chemotactic bacteria with a biphasic tumbling frequency (2003) (26)
Toward understanding the structural heterogeneity and ion pair stability in dicationic ionic liquids. (2014) (26)
Bimodal Analysis of Mammary Epithelial Cell Migration in Two Dimensions (2008) (26)
Reviewing manuscripts for Archives of Pediatrics & Adolescent Medicine. (2002) (25)
Lubricant Characterization by Molecular Simulation (1997) (25)
Simulation of friction in nanoconfined fluids for an arbitrarily low shear rate (2005) (25)
Interaction between benzenedithiolate and gold: classical force field for chemical bonding. (2005) (25)
Classical dynamics description of low energy cascades in solids: Atomic ejection from amorphous argon (1989) (25)
The contribution of internal degrees of freedom to the non-Newtonian rheology of model polymer fluids (1991) (25)
Large-scale atomistic simulations of environmental effects on the formation and properties of molecular junctions. (2012) (25)
Molecular dynamics simulation of reverse micelles in supercritical carbon dioxide (2000) (25)
Molecular Simulation of a Dichain Surfactant/Water/Carbon Dioxide System. 2. Self-Assembly and Aggregation Dynamics (2001) (24)
Electrofreezing of water in molecular dynamics simulation accelerated by oscillatory shear (1997) (24)
Modeling the Interaction between Integrin-Binding Peptide (RGD) and Rutile Surface: The Effect of Na+ on Peptide Adsorption (2011) (24)
Non-Iterative Constraint Dynamics Using Velocity-Explicit Verlet Methods (1996) (24)
Examination of Chain Length Effects on the Solubility of Alkanes in Near-Critical and Supercritical Aqueous Solutions (2001) (24)
Critical Role of Anion–Solvent Interactions for Dynamics of Solvent-in-Salt Solutions (2020) (24)
Non-equilibrium molecular dynamics algorithm for the calculation of thermal diffusion in simple fluid mixtures (1991) (24)
Statistical mechanical models of chemical reactions: IV. Solvent effects near the critical point (1987) (24)
WTEC Panel Report on International Assessment of Research and Development in Simulation-Based Engineering and Science (2013) (23)
Effect of Electric Field on Water Confined in Graphite and Mica Pores (2012) (23)
Formalizing atom-typing and the dissemination of force fields with foyer (2018) (23)
The Influence of Molecular Adsorption on Elongating Gold Nanowires (2011) (23)
Numerical Solution of Transport Equations for Bacterial Chemotaxis: Effect of Discretization of Directional Motion (1996) (22)
Molecular Simulation Studies on the Elongation of Gold Nanowires in Benzenedithiol (2010) (22)
Static structure factor for simple liquid metals (1999) (22)
Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface (2003) (22)
Effect of polymer chain-length polydispersity on the phase behavior of model athermal mixtures of colloids and flexible self-excluding polymers (2004) (22)
Solvation thermodynamics of gas solubility at sub‐ and near‐critical conditions (1996) (22)
Single-strand DNA molecule translocation through nanoelectrode gaps (2007) (22)
Effect of three‐body forces on the shear viscosity of liquid argon (1994) (21)
Relationship between pore size and reversible and irreversible immobilization of ionic liquid electrolytes in porous carbon under applied electric potential (2016) (21)
Two-patch colloidal model with re-entrant phase behaviour. (2013) (21)
Conductivity of molten sodium chloride in an arbitrarily weak dc electric field. (2005) (21)
Exact asymptotic form of the site-site direct correlation function for linear triatomic molecules (1982) (21)
Multiscale simulation of the synthesis, assembly and properties of nanostructured organic/inorganic hybrid materials (2004) (21)
An efficient parallel algorithm for non-equilibrium molecular dynamics simulations of very large systems in planar Couette flow (1996) (21)
Effect of branches on the structure of narrowly confined alkane fluids: n-hexadecane and 2,6,11,15-tetramethylhexadecane (2001) (21)
Molecular approach to high-temperature solvation. Formal, integral equation and experimental results (2000) (20)
Molecular dynamics simulation of ss-DNA translocation between copper nanoelectrodes incorporating electrode charge dynamics. (2008) (20)
The influence of a hierarchical porous carbon network on the coherent dynamics of a nanoconfined room temperature ionic liquid: A neutron spin echo and atomistic simulation investigation (2014) (20)
Electrolyte cation length influences electrosorption and dynamics in porous carbon supercapacitors (2018) (20)
Brownian dynamics simulation of model polymer fluids in shear flow. I: Dumbbell models (1992) (20)
Risk factors for pilot fatalities in general aviation airplane crash landings. (1998) (20)
Thermodynamic properties and liquid-gas phase diagram of the dipolar hard-sphere fluid (2007) (20)
Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation. (2017) (20)
Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation. (2015) (20)
Transient rheology of a polyethylene melt under shear. (1999) (20)
Surface Corrugation Effects on the Water–Graphene Interfacial and Confinement Behavior (2013) (19)
Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE) (2020) (19)
Second-order resummed thermodynamic perturbation theory for central-force associating potential: multi-patch colloidal models. (2013) (19)
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films. (2020) (19)
On the development of a general force field for the molecular simulation of perfluoroethers (2003) (19)
Model Fit (2019) (19)
Shear viscosity of model mixtures by nonequilibrium molecular dynamics. II. Effect of dipolar interactions (1996) (19)
A computational study of dicationic ionic liquids/CO₂ interfaces. (2015) (19)
Monte Carlo simulation results for the full pair correlation function of the hard dumbell fluid (1981) (18)
Analysis of bacterial migration: I. Numerical solution of balance equation (1994) (18)
An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics (2017) (18)
Pair approximation for polarization interaction: efficient method for Monte Carlo simulations of polarizable fluids (2001) (18)
Non-equilibrium molecular dynamics simulation study of the behavior of hydrocarbon-isomers in silicalite (2002) (18)
Transport Properties of Perfluoroalkanes Using Molecular Dynamics Simulation: Comparison of United- and Explicit-Atom Models (2003) (18)
Analysis of Incidence Rates (2019) (18)
Adsorption of Chain Molecules in Slit-Shaped Pores: Development of a SAFT-FMT-DFT Approach (2013) (18)
Multicomponent mixture of charged hard-sphere chain molecules in the polymer mean-spherical approximation (2001) (18)
Effects of Solvent Concentration on the Performance of Ionic-Liquid/Carbon Supercapacitors. (2019) (18)
Rate-dependent energy release mechanism of gold nanowires under elongation. (2008) (17)
Thermodynamics and kinetics of ion speciation in supercritical aqueous solutions: A molecular based study (1998) (17)
Ion Pairing Controls Physical Properties of Ionic Liquid-Solvent Mixtures. (2019) (17)
RESEARCH NOTE Calculation of the vapour-liquid coexistence curve for a fluctuating point charge water model (1999) (17)
On the Molecular Dynamics Algorithm for Gibbs Ensemble Simulation (1996) (17)
Solution of the Chandler–Silbey–Ladanyi equation for the multicomponent hard‐sphere site–site molecular fluid: Percus–Yevick approximation (1996) (17)
A molecular dynamics study of a short-chain polyethylene melt.: II. Transient response upon onset of shear (2000) (17)
Hydrophobic hydration at the level of primitive models. II: Large solutes and water restructuring (2002) (17)
Equation of state and liquid-vapor equilibria of one- and two-Yukawa hard-sphere chain fluids: theory and simulation. (2004) (17)
Yukawa sticky m-point model of associating fluid (2003) (17)
Charging properties of cassiterite (alpha-SnO(2)) surfaces in NaCl and RbCl ionic media. (2009) (16)
Humidity Exposure Enhances Microscopic Mobility in a Room-Temperature Ionic Liquid in MXene (2018) (16)
Analytic studies of the hard dumbell fluid (1983) (16)
Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods. (2013) (16)
Applying Molecular and Materials Modeling (2010) (16)
Spin and boasting in research articles. (2012) (16)
Rotational and Translational Dynamics of N‑Butyl‑N‑methylpiperidinium Trifluoromethanesulfonimide Ionic Liquids Studied by NMR and MD Simulations (2012) (16)
Industrial Fluid Properties Simulation Challenge (2007) (16)
Human serum albumin interactions with C60 fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations (2013) (15)
Aggregation of POSS monomers in liquid hexane: a molecular-simulation study. (2007) (15)
Domain Decomposition Methods for a System of Coupled Acoustic and Elastic Helmholtz Equations (1999) (15)
Non-equilibrium molecular dynamics calculation of the transport properties of carbon dioxide (1989) (15)
Pair approximation for polarization interaction and adiabatic nuclear and electronic sampling method for fluids with dipole polarizability (2002) (15)
EditorialJoint Statement of Editors of Journals Publishing Thermophysical Property Data: Process for Article Submission for The Journal of Chemical Thermodynamics, Fluid Phase Equilibria, International Journal of Thermophysics, Thermochimica Acta, and Journal of Chemical Engineering Data (2009) (15)
Nanoscience Research for Energy Needs (2005) (15)
The Effect of Pore Connectivity on Water Adsorption Isotherms in Non-Activated Graphitic Nanopores (2005) (15)
Vapor-Liquid Equilibrium and Density Measurements of Alkylammonium Bromide + Propanol + Water Systems (1995) (15)
Controlled Translocation of DNA Segments through Nanoelectrode Gaps from Molecular Dynamics (2008) (15)
Analytic solution of the RISM equation for symmetric diatomics with Yukawa closure (1981) (15)
Thickness-dependent structural arrangement in nano-confined imidazolium-based ionic liquid films. (2015) (15)
Solvation in high-temperature electrolyte solutions. III. Integral equation calculations and interpretation of experimental data (2001) (15)
Influence of humidity on performance and microscopic dynamics of an ionic liquid in supercapacitor (2017) (15)
Direct and quantitative comparison of pixelated density profiles with high-resolution X-ray reflectivity data. (2011) (15)
Gibbs ensemble simulation of mixed solvent electrolyte solutions (1993) (14)
Development of a force field for molecular simulation of the phase equilibria of perfluoromethylpropyl ether (2002) (14)
Influence of the Friedel oscillations on the structure of liquid rubidium (1982) (14)
Network Forming Fluids: Yukawa Square-Well m-Point Model (2011) (14)
Structural transition and solid-like behavior of alkane films confined in nano-spacing (2001) (14)
Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study. (2016) (14)
Phase Behavior and Percolation Properties of the Patchy Colloidal Fluids in the Random Porous Media. (2014) (14)
Synthesis of quinazolines over recyclable Fe3 O4 @SiO2 -PrNH2 -Fe3+ nanoparticles: A green, efficient, and solvent-free protocol (2018) (14)
Injury Control: Rates, Rate Denominators, and Rate Comparisons (2000) (13)
Prediction of n‑Alkane Adsorption on Activated Carbon Using the SAFT−FMT−DFT Approach (2015) (13)
Evaluation of the SSC/LHNC, SSCF and PY approximations for short ranged, anisotropic potentials (1983) (13)
Mathematical Models of Bacterial Chemotaxis (1998) (13)
Erratum: Fluidity of Hydration Layers Nanoconfined between Mica Surfaces [Phys. Rev. Lett. 94, 026101 (2005)] (2005) (13)
Molecular Simulation of Near-Critical and Supercritical Fluids (1994) (13)
Role of polytetrahedral structures in the elongation and rupture of gold nanowires. (2011) (13)
Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations (2012) (13)
Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations (2012) (13)
Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids. (2012) (13)
Applications of Molecular and Materials Modeling (2002) (13)
Non-Equilibrium Molecular Dynamics Calculation of the Shear Viscosity of Carbon Dioxide/Ethane Mixtures (1993) (12)
Aqueous systems and electrolytesComputer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions (1993) (12)
Analytic studies of the hard dumbell fluid II. A generalized zero pole approximation (1984) (12)
Structural and thermodynamic properties of a multicomponent freely jointed hard sphere multi-Yukawa chain fluid (2002) (12)
Solution of the Ornstein-Zernike equation for a soft-core Yukawa fluid (1979) (12)
Thermodynamic properties of freely-jointed hard-sphere multi-Yukawa chain fluids: theory and simulation (2002) (12)
Molecular modeling of fibronectin adsorption on topographically nanostructured rutile (110) surfaces (2016) (12)
6 Equations of state from analytically solvable integral equation approximations (2000) (12)
Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena (2000) (12)
Simulating Phase Equilibria using Wang-Landau-Transition Matrix Monte Carlo (2014) (12)
Solvation structure, hydrogen bonding, and ion pairing in dilute supercritical aqueous NaCl mixtures (1996) (12)
Exact solution of the mean spherical approximation for a model liquid metal potential: I. Method of solution (1979) (12)
Molecular simulation of supercritical water and aqueous solutions (1996) (12)
ADSORPTION OF WATER ON TiO2 AND SnO2 SURFACES: MOLECULAR DYNAMICS STUDY (2008) (11)
Exercise to Prevent Falls in Older Adults. (2019) (11)
Carryover bias in crossover trials. (2010) (11)
Scheduling of multiple products on parallel units with tardiness penalties using simulated annealing (1995) (11)
Diffusivity and Structure of Room Temperature Ionic Liquid in Various Organic Solvents. (2020) (11)
Web- and Cloud-based Software Infrastructure for Materials Design (2014) (11)
Resummed thermodynamic perturbation theory for central force associating potential. Multi-patch models. (2011) (11)
Liquid-gas phase behavior of Stockmayer fluid with high dipolar moment (2007) (11)
Vapor-Liquid Equilibria and Salt Apparent Molar Volumes of the Water + 2-Propanol + Tetrabutylammonium Bromide System (1994) (11)
The Rheology of n-Butane and i-Butane by Non-Equilibrium Molecular Dynamics Simulations (1996) (11)
Nonequilibrium molecular dynamics study of molecular contributions to the thermal conductivity of carbon dioxide (1992) (11)
Square-well chain molecules: a semi-empirical equation of state and Monte Carlo simulation data (2004) (11)
Identifying Water-Anion Correlated Motion in Aqueous Solutions through Van Hove Functions. (2019) (11)
Discriminating between Correlations of Experimental Viscosity Data for Perfluorobutane Using Molecular Simulation (2001) (11)
On the determination of orientational configurational temperature from computer simulation (2001) (11)
Modeling solution of flexible polyelectrolyte in explicit solvent (2007) (11)
Bimodal analysis reveals a general scaling law governing nondirected and chemotactic cell motility. (2010) (11)
Nonequilibrium molecular dynamics calculation of the shear viscosity of carbon dioxide (1989) (10)
Phase coexistence in polydisperse charged hard-sphere fluids: mean spherical approximation. (2004) (10)
Solution of the site-site Ornstein-Zernike equation for nonideal dipolar spheres (1982) (10)
Ion Adsorption on Metal Oxide Surfaces to Hydrothermal Conditions. (2008) (10)
Microstructure of Water At the Level of Three-particle Correlation Functions As Predicted by Classical Intermolecular Models (2003) (10)
The role of the pair potential in determining the structure factor of liquid rubidium (1987) (10)
Nucleophilicity of cyclic conjugated silylenes using DFT method (2019) (10)
Molecular dynamics simulation of inorganic ions in PEO aqueous solution (2007) (10)
Use of the Yukawa fluid as the reference system in perturbation theory (1979) (10)
Stratified Analysis (2019) (9)
Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory. (2015) (9)
Protrusion of a Virtual Model Lamellipodium by Actin Polymerization: A Coarse-Grained Langevin Dynamics Model (2008) (9)
Computer Simulations of the Static Scattering from Model Polymer Blends (1997) (9)
Molecular Investigation of Oxidized Graphene: Anatomy of the Double-Layer Structure and Ion Dynamics (2019) (9)
Fluctuations and correlations in physical and biological nanosystems: the tale is in the tails. (2011) (9)
Inverse patchy colloids with two and three patches. Analytical and numerical study. (2015) (9)
Nonequilibrium molecular dynamics of liquid crystals (1994) (9)
An analytic model for aqueous electrolyte solutions based on fluctuation solution theory (1988) (9)
Molecular mechanics of the cooperative adsorption of a Pro-Hyp-Gly tripeptide on a hydroxylated rutile TiO2(110) surface mediated by calcium ions. (2016) (9)
Molecular dynamics simulation of ice XII (1999) (9)
Self-diffusion in strongly driven flows: A non-equilibrium molecular dynamics study (1995) (9)
Investigating the Accuracy of Water Models through the Van Hove Correlation Function. (2021) (8)
Non-equilibrium molecular dynamics calculation of the shear viscosity of liquid rubidium (1987) (8)
Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics. (2015) (8)
Phase coexistence in polydisperse athermal polymer-colloidal mixture. (2008) (8)
Distribution functions of a simple fluid under shear: low shear rates. (1999) (8)
Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation (2019) (8)
In situ investigation of water on MXene interfaces (2021) (8)
Nanoscience Research for Energy Needs. Report of the National Nanotechnology Initiative Grand Challenge Workshop, March 16-18, 2004 (2004) (8)
Phase coexistence in a polydisperse charged hard-sphere fluid: polymer mean spherical approximation. (2005) (8)
The global turning probability density function for motile bacteria and its applications. (1998) (8)
β-Enaminones over recyclable nano-CoFe2O4: a highly efficient solvent-free green protocol (2018) (8)
Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing. (2013) (8)
H3O+/CI− ion pairing in hydrothermal solutions by simulation and electrical conductance. A review (2003) (8)
Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework (2021) (7)
DIRECTIONAL DEPENDENCE OF THE RANDOM KINETIC ENERGY IN PLANAR COUETTE FLOW (1997) (7)
Modeling of Supercapacitors (2014) (7)
Molecular Investigation of the Initial Nucleation of Calcium Phosphate on TiO2 Substrate: The Effects of Surface Nanotopographies (2018) (7)
Comparative studies on the structure and diffusion dynamics of aqueous and nonpolar liquid films under nanometers confinement (2010) (7)
Erratum: “Multicomponent mixture of charged hard-sphere chain molecules in the polymer mean-spherical approximation” [J. Chem. Phys. 115, 540 (2001)] (2002) (7)
Steric effects on normal and abnormal acyclic, cyclic-saturated, and cyclic-unsaturated diaminocarbenes using DFT method (2018) (7)
Calibration of chemical bonding between benzenedithiolate and gold: the effects of geometry and size of gold clusters (2007) (7)
Structure of Mixed Solvent Electrolyte Solutions via Gibbs Ensemble Monte Carlo Simulation (1993) (7)
A Wang-Landau study of a lattice model for lipid bilayer self-assembly. (2012) (7)
Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems. (2012) (7)
Shear viscosity of liquid rubidium at the triple point (1988) (7)
Molecular investigations of tripeptide adsorption onto TiO2 surfaces: Synergetic effects of surface nanostructure, hydroxylation and bioactive ions (2020) (7)
Open-source molecular modeling software in chemical engineering (2019) (7)
PHASE DIAGRAM FOR THE DIMERIZING HARD-CORE YUKAWA FLUID (1996) (7)
Nanorheology of liquid alkanes (1997) (7)
Towards a computational chemical potential for nonequilibrium steady-state systems. (1999) (7)
Microscopic Dynamics in an Ionic Liquid Augmented with Organic Solvents (2019) (7)
Computational Modeling of Particle Hydrodynamics and Charging Process for the Flowable Electrodes of Carbon Slurry (2019) (7)
Simulation of bead-and-spring chain models for semidilute polymer solutions in shear flow (1994) (7)
Nonequilibrium Molecular Dynamics Properties and Non-Newtonian Fluid Approaches to Transport Rheology (1992) (7)
On the determination of the vapor–liquid envelope for polarizable models by Monte Carlo simulation (2001) (7)
Solvation, Hydrogen Bonding, and Ion Pairing in Supercritical Aqueous Solutions: Simulation and Experiments (1995) (7)
Primitive models of room temperature ionic liquids. Liquid-gas phase coexistence (2018) (6)
Towards the atomistic simulation of phase coexistence in nonequilibrium systems (1996) (6)
A Test of Computer Simulation of Low Density Gases (1982) (6)
Meta-analysis based on standardized effects is unreliable. (2004) (6)
Addition of Chloroform in a Solvent-in-Salt Electrolyte: Outcomes in the Microscopic Dynamics in Bulk and Confinement (2020) (6)
Spatial effect of tumbling frequencies for motile bacteria on cell balance equations (1999) (6)
An improved thermodynamic perturbation theory for square-well m-point model of the patchy colloids. (2012) (6)
Shielded attractive shell model again: resummed thermodynamic perturbation theory for central force potential (2016) (6)
The Rheology of n-Decane and 4-Propyl Heptane by Non Equilibrium Molecular Dynamics Simulations (1998) (6)
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT (2020) (6)
Molecular Dynamics Simulation of Limiting Conductance for Na2+, Cl2−, Na°, and Cl° in Supercritical Water (2001) (5)
Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores. (2013) (5)
Analytic studies of the hard dumbell fluid III. Zero pole approximation for the hard dumbell Yukawa fluid (1984) (5)
Cardiopulmonary resuscitation of elderly persons. (1989) (5)
Molecular Dynamics Study of Water Adsorption on TiO 2 Nanoparticles (5)
Integral equation theory for a mixture of spherical and patchy colloids: analytical description. (2020) (5)
Towards the phase diagram of a polydisperse mixture of charged hard spheres (2005) (5)
Molecular dynamics simulation of realistic systems (1996) (5)
Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions (1993) (5)
MoSDeF Cassandra: A complete Python interface for the Cassandra Monte Carlo software (2021) (5)
On the solution of the Boltzmann equation for Maxwellian molecules (1982) (5)
A model-integrated computing approach to nanomaterials simulation (2012) (5)
Phase Equilibria of Polydisperse Square-Well Chain Fluid Confined in Random Porous Media: TPT of Wertheim and Scaled Particle Theory. (2018) (4)
Evaluation of the CPY and PYX approximations for short ranged anisotropic potentials (1983) (4)
Beyond Simple Dilution: Superior Conductivities from Cosolvation of Acetonitrile/LiTFSI Concentrated Solution with Acetone (2022) (4)
Investigative Tools: Theory, Modeling, and Simulation (2011) (4)
Supercritical Water and Aqueous Solutions: Molecular Simulation (2002) (4)
Web-based Metaprogrammable Frontend for Molecular Dynamics Simulations (2013) (4)
Chain length effects on aqueous alkane solubility near the solvent’s critical point (2001) (4)
Borasilylenes in Focus: Topological Effects of Nitrogen Atoms by DFT (2020) (4)
A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles. (2019) (4)
Random flights in Euclidean space. I. General analysis and results for flights with prescribed hit expectance density about the origin (1983) (4)
Melting upon cooling and freezing upon heating: fluid-solid phase diagram for Švejk-Hašek model of dimerizing hard spheres. (2016) (4)
Phase coexistence in polydisperse mixture of hard-sphere colloidal and flexible chain particles (2007) (4)
Non-equilibrium molecular dynamics approach to the rheology of model polymer fluids (1993) (4)
Integral equation theory for mixtures of spherical and patchy colloids. 2. Numerical results. (2021) (4)
Thermodynamic properties of an asymmetric fluid mixture with adhesive hard sphere Yukawa interaction in the mean spherical approximation (1998) (4)
Effect of oscillatory shear on the fluid–solid phase transition of supercooled water (1998) (4)
Reviews in Computational Chemistry, Volume 21 (2005) (3)
Adsorption isotherm of a Lennard-Jones nitrogen in a carbon slitlike pore (2001) (3)
Classical molecular simulations of complex industrially-important systems on the Intel Paragon (1996) (3)
Solution of the Ornstein-Zernike equation for a softcore Yukawa fluid. II. Numerical results (1981) (3)
Molecular-Based Approach to Gas Solubility at Near-Critical Conditions (1995) (3)
A nonequilibrium molecular dynamics study of the rheology of alkanes (1996) (3)
Mobilities of polydisperse hard spheres near a no-slip wall (2018) (3)
Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows (2014) (3)
Foundations of molecular modeling and simulation : proceedings of the first international conference on molecular modeling and simulation Keystone, Colorado, July 23-28, 2000 (2001) (3)
The importance of polarisability in the modelling of solubility: quantifying the effect of charged co-solutes on the solubility of small non-polar solutes (2011) (3)
Erratum: “Hydration structure of water confined between mica surfaces” [J. Chem. Phys.124, 074711 (2006)] (2006) (3)
External hip protectors and risk of hip fracture. (2003) (3)
Gallic acid-functionalized magnetic nanoparticles: a convenient and green approach for synthesis of α-aminonitriles under solvent-free conditions (2018) (3)
Universal Ligands for Dispersion of Two-Dimensional MXene in Organic Solvents. (2022) (3)
Liquid-gas phase behavior of polydisperse dipolar hard-sphere fluid (2009) (3)
Theory and modeling in nanoscience: Report of the May 10-11, 2002 Workshop (2002) (3)
Introduction to Integral Equation Approximations with Application to Near-Critical and Supercritical Fluids (1994) (3)
Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT (2019) (2)
Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions. (2006) (2)
Molecular simulation study of dynamical properties of room temperature ionic liquids with carbon pieces (2016) (2)
Molecular Insights into Electrical Double Layers in Graphene-Based Supercapacitors (2017) (2)
Liquid–vapor coexistence by molecular dynamics simulation (2000) (2)
Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics. IV. Effect of Molecular Shape (2001) (2)
Shear Viscosity of Model Mixtures by Nonequilibrium Molecular Dynamics III. Effect of Quadrupolar Interactions (2001) (2)
Molecular simulation of complex systems using massively parallel supercomputers (1998) (2)
Hydration Structure and Shear Viscosity of Water Nanoconfined Between Mica Surfaces (2006) (2)
Effective potentials for protein folding and binding with applications using replica exchange simulations (2005) (2)
Investigation of Multilayered Structures of Ionic Liquids on Graphite and Platinum Using Atomic Force Microscopy and Molecular Simulations. (2022) (2)
A mathematical model for Escherichia coli chemotaxis to competing stimuli (2021) (2)
A new perturbation theory for potentials with a soft core: Application to liquid sodium (1981) (2)
Ion Association in High-Temperature Aqueous HCl Solutions. A Molecular Simulation Study (1999) (2)
Studies should report estimates of treatment effects with confidence intervals. (2007) (2)
Association of alcohol with fatal snowmobile accidents. (1995) (2)
High capacity molecular hydrogen storage in novel crystalline solids (2009) (2)
Solvation in high-temperature aqueous electrolyte solutions (2000) (2)
Science: Molecular Simulations and Mesoscale Methods (2002) (1)
Keith E. Gubbins: A celebration of statistical mechanics (2002) (1)
Electrophoresis of ssDNA through nanoelectrode gaps from molecular dynamics: impact of gap width and chain length. (2008) (1)
Population and primary health care characteristics and coronary heart disease mortality. (2011) (1)
Novel N-heterocyclic Stannylenes (NHSns) Using DFT (2019) (1)
Nonequilibrium molecular dynamic simulations on massively parallel supercomputers (1996) (1)
Cardiopulmonary resuscitation in elderly persons. (1990) (1)
Engineering for Inclusion: Empowering Individuals with Physical and Neurological Differences through Engineering Invention, Research, and Development (2020) (1)
Molecular simulations of DNA transport in solution (2007) (1)
Poisson Regression for Rate Ratios (2019) (1)
Direct Correlation of the Salt-Reduced Diffusivities of Organic Solvents with the Solvent's Mole Fraction. (2022) (1)
Extremum behavior of fluctuation amplitudes close to equilibrium (1996) (1)
Molecular Simulation and Modeling of Supercritical Water and Aqueous Solutions (2000) (1)
Solution of the associative MSA for the patchy colloidal model with dipole-dipole interaction (2021) (1)
Adsorption properties of a colloid-polymer mixture confined in a slit pore. (2001) (1)
Exact Poisson Regression (2019) (1)
Molecular Simulation of Rheological Properties using Massively Parallel Supercomputers (1996) (1)
Effects of differences between peer reviewers suggested by authors and by editors. (2006) (1)
Role of the poles in determining the structure factor of a simple fluid (1983) (1)
Molecular dynamics simulations of polymer blends on the paragons (1996) (1)
Effect of Aprotic Solvents on the Dynamics of a Room Temperature Ionic Liquid (2017) (1)
HYDROGEN BONDING AT THE RUTILE ( 110 ) SURFACE-AQUEOUS INTERFACE (2004) (1)
Audibilization: Data Analysis by Ear. (2014) (1)
Adjusting Standard Errors and Confidence Intervals (2019) (1)
Impact of Humidity on the Mobility of an Ionic Liquid Confined in Ti 3 C 2 T X MXene (2019) (1)
Analytic solution of integral equations for molecular fluids (1984) (1)
Carbon Nanotube based Supercapacitors Exhibit Voltage and Temperature Independence on Capacitance. (2012) (1)
High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning. (2022) (1)
Variation in Size of an Association (2019) (1)
Hydration free energy of hydrophobic solutes studied by a reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method (2015) (1)
Engineering the Interlayer Spacing by Pre‐Intercalation for High Performance Supercapacitor MXene Electrodes in Room Temperature Ionic Liquid (Adv. Funct. Mater. 33/2021) (2021) (1)
Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 (2007) (1)
Chemical and Materials Simulation at Ford Motor Company: Foundations of Molecular Modeling and Simulation, AIChE Symposium Series No. 325 (2001) (1)
Empty liquid state and re-entrant phase behavior of the patchy colloids confined in porous media. (2021) (1)
Bayesian Methods (2019) (1)
Foundations of Molecular Modelling and Simulation FOMMS 2003 Keystone Resort, Colorado, USA 6–11 July 2003 (2004) (1)
Compounding effects of fluid confinement and surface strain on the wet–dry transition, thermodynamic response, and dynamics of water–graphene systems (2015) (1)
John M. Prausnitz at Berkeley, 1955–2005 (2006) (1)
and Carbon Black In Situ Electrochemical Dilatometry of Onion-Like Carbon (2012) (0)
A tribute to Keith E. Gubbins (2021) (0)
Structure of Room Temperature Ionic Liquids on Charged Graphene: An integrated experimental and computational study (2014) (0)
Na 1 – Cl 2 ion pair association in supercritical water (1995) (0)
Hip protectors and hip fracture. Authors' reply (2007) (0)
Molecular Simulation: Foreword (2010) (0)
Integrated computational and experimental studies of mineral/aqueous interfaces (2013) (0)
Chapter 4:Phase Transition under Confinement (2011) (0)
Theoretical and experimental study of mixed solvent electrolytes (1991) (0)
Development of coarse-grained force fields for polymer-tethered silsesquioxanes (2005) (0)
Maximizing ion dynamics and electrochemical performance of ionic liquid-acetonitrile electrolyte in Ti3C2T x MXene (2022) (0)
Modeling of electrochemical flow capacitors using Stokesian dynamics (2017) (0)
Effective Interaction Potentials for Coarse-Grained Simulations of Polymer-Tethered Nanoparticle Self-Assembly in Solution (2008) (0)
Positional and Orientational Configurational Temperatures from Computer Simulation (2001) (0)
SAXS Studies of Nanostructure of Ionic Liquid - Organic Solvent Mixtures: Concentration, Temperature, and Polarity Effects (2018) (0)
From dimer to condensated phases at extreme conditions: accurate prediction properties of water by a Gaussian charge polarisable model (2007) (0)
Final Report. DOE Computational Nanoscience Project DE-FG02-03ER46096: Integrated Multiscale Modeling of Molecular Computing Devices (2009) (0)
Final technical report for DOE Computational Nanoscience Project: Integrated Multiscale Modeling of Molecular Computing Devices (2010) (0)
Amphiphilic lipids in solution: a simulational study of lipid bilayer formation (2013) (0)
Integrated multiscale modeling of molecular computing devices (2005) (0)
In fl uence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers : Molecular Dynamics Study (2016) (0)
Theoretical and experimental study of mixed solvent electrolytes. Final report, February 1, 1994--January 31, 1995 (1995) (0)
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Water adsorption isotherms in molecularly reconstructed models of activated and un-activated carbons obtained from saccharose (2005) (0)
Collapsibility and Confounding (2019) (0)
Dynamics and Reactivity at Mineral-Water Interfaces: Integrated X-ray, Neutron, Molecular Simulation and Hydrothermal Experimental Studies (2009) (0)
Molecular Simulation and Theory of Reactions in Supercritical Fluid Mixtures : Ionic Association in Supercritical Aqueous Solutions (1996) (0)
Risks and Rates (2019) (0)
Chapter 5. Rates and denominators (2001) (0)
1 CHAPTER 1 INVESTIGATIVE TOOLS : THEORY , MODELING , AND SIMULATION (2010) (0)
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CHARACTERIZING THE HIGH PRESSURE BEHAVIOUR OF LUBRICANT BASESTOCKS (2002) (0)
Correction to "Phase Behavior and Percolation Properties of the Patchy Colloidal Fluids in the Random Porous Media". (2015) (0)
Combined experimental and modeling approach to cell motility and its role in tumor growth dynamics (2009) (0)
Storks and Babies, Revisited (2019) (0)
Hip protectors and hip fracture. (2007) (0)
Linear Regression (2019) (0)
Reauthorizing RCRA. [Resource Conservation and Recovery Act] (1992) (0)
Computer Simulations of Nanoparticle Sintering (2005) (0)
PopulationandPrimaryHealthCareCharacteristics and Coronary Heart Disease Mortality (2016) (0)
Injury, Death, and Cholesterol (1994) (0)
Effects of Differences Between Peer Reviewers (2006) (0)
NMR and Theoretical Study of In-Pore Diffusivity of Ionic Liquid-Solvent Mixtures. (2022) (0)
MOLECULAR SIMULATION OF SUPERCRITICAL AQUEOUS SOLUTIONS (2023) (0)
Matched Data (2019) (0)
The Large Scale Parallelization of a Conformational 3D Protein Structure Prediction Application (1998) (0)
Negative Binomial Regression (2019) (0)
Do Storks Bring Babies? (2019) (0)
Flexible Treatment of Continuous Variables (2019) (0)
Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework (2020) (0)
A tribute to John M. Prausnitz (2015) (0)
Directional dependence of the random kinetic energy in planar Couette ̄ ow By ANDRA ! (2001) (0)
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Integral equation theory for a valence-limited model of colloidal systems (2022) (0)
Instrumental Variables (2019) (0)
Rate Ratios and Differences (2019) (0)
The Poisson Distribution (2019) (0)
Atomic Probing Structures of Electrolytes at Graphene Surface:~Insights from X-ray Scattering and Molecular Dynamics (2012) (0)
A numerical method for solving a scalar advection-dominated transport equation with concentration-dependent sources (2003) (0)
Molecular Origins of the Ultra-Low Friction Exhibited by Biocompatible Zwitterionic Polymer Brushes (2016) (0)
Sleep Difficulties in Young People (2017) (0)
Longitudinal Data (2019) (0)
INJURY, DEATH, AND CHOLESTEROL. RESPONSE (1994) (0)
Fundamental chemistry and thermodynamics of hydrothermal oxidation processes. 1997 annual progress report (1997) (0)
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Criticism of Incidence Rates (2019) (0)
Marginal Methods (2019) (0)
Ion Insertion Into Porous Carbon Electrodes Investigated By in-Situ AFM Measurements (2013) (0)
Theoretical and experimental study of mixed solvent electrolytes. Final report (1995) (0)
Electric Field on Water Con fi ned in Graphite and Mica Pores (2012) (0)
MDVIZ: A Molecular Dynamics Visualization Toolkit (1999) (0)
Atomic Force Microscopy Study of Ionic Liquid Structure at Carbon Interface (2014) (0)
Fundamental chemistry and thermodynamics of hydrothermal oxidation processes. 1998 annual progress report (1998) (0)
Integrated Experimental and Computational Studies of Energy-relevant Interfaces☆ (2014) (0)
REPORT Fifth Liblice Conference on the Statistical Mechanics of Liquids (June 7-12, 1998, Zelezna Ruda, Sumava National Park, Czech Republic) (1999) (0)
Errata: On the Relationship Between Cell Balance Equations for Chemotactic Cell Populations (1993) (0)
Investigation of microscopic bone resorption in cortical Bone Multicellular Units using a lattice-based computational model (2011) (0)
Controlling the Ion Transport Number in Solvent-in-Salt Solutions. (2022) (0)
Modeling Interactions of Metal Oxide Surfaces with Water (2012) (0)
Molecular dynamics simulations of rutile/aqueous solution interface (2010) (0)
Poisson Regression for Rate Differences (2019) (0)
Development of a force ® eld for molecular simulation of the phase equilibria of per ̄ uoromethylpropyl ether (2002) (0)
Ion and solvent dynamics in ‘solvent-in-salt’ electrolytes (2020) (0)
Final Report for Grant DE-FG05-94ER14421 Period 11/1/2001-10/31/2002 Molecular Modeling and Simulation of Aqueous Electrolyte Systems (2002) (0)
Elucidating the Interfacial Structure at the Ionic Liquid-Solid Interface Using Atomic Force Microscopy and Molecular Dynamics (2015) (0)
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A World Wide Web Based Textbook On Molecular Simulation (1998) (0)
S(t)imulating collaboration with Dave Wesolowski: From alpha (rutile) to zeta (potential) (2018) (0)
Foreword (2010) (0)
Toward a Molecular-Based Understanding of High-Temperature Solvation Phenomena in Aqueous Electrolyte Solutions (1999) (0)
RESEARCH NOTE An eç cient parallel algorithm for non-equilibrium molecular dynamics simulations of very large systems in planar Couetteow (1996) (0)
Molecular Simulation of the Structure and Rheology of Nano-Confined Fluids (2003) (0)
Structure-Dynamics Interrelation Governing Charge Transport in Cosolvated Acetonitrile/LiTFSI Solutions. (2022) (0)
Classical Dynamics of Nonequilibrium Processes in Fluids (2002) (0)
Phase behavior of a simple model of ferrocolloidal fluid (2011) (0)
Migration of a Model Lamellipodium by Actin Polymerization: A Molecular Dynamics Simulation Approach (2007) (0)
Determination of Ion–Water Correlated Motions in Aqueous Salt Solutions (2020) (0)
Classical Dynamics of Nonequilibrium Processes in Fluids (2002) (0)
MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC (2023) (0)
Third Foundations of Molecular Modeling and Simulation Conference FOMMS 2006 (2007) (0)
Phase behavior of a simple model of ferrocolloidal fluid (2011) (0)
RESEARCH NOTE Shear viscosity of a simpleuid over a wide range of strain rates (2002) (0)
The Rutile (110)-Water Interface: A comment on "Structure and Dynamics of Liquid Water on Rutile TiO2(110)" by L.-M. Liu, C. Zhang, G. Thornton and A. Michaelides (2010) (0)
Molecular Simulation for the Classroom (2007) (0)
Computational Nanotribology of Nanometer Confined Liquid Films (2012) (0)
n from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation † (2015) (0)
NIRT: Surface reactivity of nanocrystalline oxides and oxyhydroxides: Implications for processes in the environment (2002) (0)
Unified expression for the calculation of thermal conductivity in the canonical ensemble (1993) (0)
Difficulties in estimating air bag effectiveness. (2001) (0)
Theoretical and experimental study of mixed solvent electrolytes. Final report, July 1, 1988--December 31, 1991 (1991) (0)
Hazards (2019) (0)
An e cient parallel algorithm for non-equilibrium molecular dynamics simulations of very large systems in planar Couette ̄ (2001) (0)
A computational approach to understanding functional behaviour of bone multicellular units (Conference Abstracts) (2011) (0)
Comment (2002) (0)

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