Erik Emilio Santiso

A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

JOURNAL OF CHEMICAL PHYSICS, 158(4).

Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data

Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). MACROMOLECULES, Vol. 1.

Can we define a unique microscopic pressure in inhomogeneous fluids?

JOURNAL OF CHEMICAL PHYSICS, 154(8).

DFT Analysis of Organotin Catalytic Mechanisms in Dehydration Esterification Reactions for Terephthalic Acid and 2,2,4,4-Tetramethyl-1,3-cyclobutanediol

JOURNAL OF PHYSICAL CHEMISTRY A, 125(23), 4943–4956.

SAFT-gamma-Mie Cross-Interaction Parameters from Density Functional Theory-Predicted Multipoles of Molecular Fragments for Carbon Dioxide, Benzene, Alkanes, and Water

JOURNAL OF PHYSICAL CHEMISTRY B, 125(15), 3867–3882.

Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

LANGMUIR, 36(7), 1822–1838.

Effect of Poly(vinyl butyral) Comonomer Sequence on Adhesion to Amorphous Silica: A Coarse-Grained Molecular Dynamics Study

ACS APPLIED MATERIALS & INTERFACES, 12(42), 47879–47890.

Exploring the physicochemical and morphological properties of peptide‐hybridized dendrimers ( DendriPeps ) and their aggregates

Journal of Polymer Science, 58(16), 2234–2247.

Extending the fused-sphere SAFT-gamma Mie force field parameterization approach to poly(vinyl butyral) copolymers

JOURNAL OF CHEMICAL PHYSICS, 152(4).

Highly Efficient 1-Octene Hydroformylation at Low Syngas Pressure: From Single-Droplet Screening to Continuous Flow Synthesis

ACS CATALYSIS, 10(14), 7535–7542.

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16(9), 5548–5561.

Modified gaphene oxide (GO) particles in peptide hydrogels: a hybrid system enabling scheduled delivery of synergistic combinations of chemotherapeutics

JOURNAL OF MATERIALS CHEMISTRY B, 8(17), 3852–3868.

The Young-Laplace equation for a solid-liquid interface

JOURNAL OF CHEMICAL PHYSICS, 153(19).

Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations

ANNUAL REVIEW OF FOOD SCIENCE AND TECHNOLOGY, VOL 11, Vol. 11, pp. 365–387.

A CGenFF-based force field for simulations of peptoids with both cis and trans peptide bonds

JOURNAL OF COMPUTATIONAL CHEMISTRY, 40(22), 1946–1956.

Bottom-Up Approach to the Coarse-Grained Surface Model: Effective Solid–Fluid Potentials for Adsorption on Heterogeneous Surfaces

Langmuir, 35(17), 5975–5986.

Development of a fused-sphere SAFT-gamma Mie force field for poly(vinyl alcohol) and poly(ethylene)

JOURNAL OF CHEMICAL PHYSICS, 150(3).

Molecular Modeling in Crystallization

In A. Myerson, D. Erdemir, & A. Y. Lee (Eds.), Handbook of Industrial Crystallization (3rd ed.). Cambridge University Press.

Molecular simulation of polymers with a SAFT-gamma Mie approach

MOLECULAR SIMULATION, 45(14-15), 1223–1241.

Morphology and proton diffusion in a coarse-grained model of sulfonated poly(phenylenes)

JOURNAL OF CHEMICAL PHYSICS, 151(10).

Oxygen Vacancy Creation Energy in Mn-Containing Perovskites: An Effective Indicator for Chemical Looping with Oxygen Uncoupling

CHEMISTRY OF MATERIALS, 31(3), 689–698.

Spectroscopic and Rheological Cross-Analysis of Polyester Polyol Cure Behavior: Role of Polyester Secondary Hydroxyl Content

ACS OMEGA, 4(1), 932–939.

Understanding Polymorph Selection of Sulfamerazine in Solution

CRYSTAL GROWTH & DESIGN, 19(12), 6925–6934.

Ab initio analysis of nucleation reactions during tungsten atomic layer deposition on Si(100) and W(110) substrates

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 36(6).

Carbon Sequestration through CO2 Foam-Enhanced Oil Recovery: A Green Chemistry Perspective

ENGINEERING, 4(3), 336–342.

High-density equation of state for a two-dimensional Lennard-Jones solid

The Journal of Chemical Physics, 148(17), 174505.

Modeling Polymer Glass Transition Properties from Empirical Monomer Data with the SAFT-gamma Mie Force Field

MACROMOLECULES, 51(23), 9526–9537.

Modelling nucleation from solution with the string method in the osmotic ensemble

MOLECULAR PHYSICS, 116(21-22), 2998–3007.

Surface-Driven High-Pressure Processing

ENGINEERING, 4(3), 311–320.

Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins

Langmuir, 33(42), 11417–11428.

Molecular modeling studies of peptoid polymers

AIMS Materials Science, 4(5), 1029–1051.

Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid–Wall Interactions

Langmuir, 33(42), 11231–11245.

The Nitric Oxide Dimer Reaction in Carbon Nanopores

The Journal of Physical Chemistry B, 122(13), 3604–3614.

A combined approach for predicting the cytotoxic effect of drug-nanoaggregates

Journal of Materials Chemistry B, 4(40), 6516–6523.

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface

JOURNAL OF CHEMICAL PHYSICS, 145(21).

Homogeneous Nucleation of [dmim(+)][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study

FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, pp. 107–123.

Introduction to Bash Scripting

In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 55–69).

Operating Systems Overview

In F. Willmore, E. Jankowski, & C. Colina (Eds.), Introduction to Scientific and Technical Computing (pp. 1–29).

Perovskite-structured AMn(x)B(1-x)O(3) (A = Ca or Ba; B = Fe or Ni) redox catalysts for partial oxidation of methane

CATALYSIS SCIENCE & TECHNOLOGY, 6(12), 4535–4544.

A general method for molecular modeling of nucleation from the melt

JOURNAL OF CHEMICAL PHYSICS, 143(17).

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

Journal of Colloid and Interface Science, 445, 16–23.

Molecular simulation of homogeneous nucleation of crystals of an ionic liquid from the melt

JOURNAL OF CHEMICAL PHYSICS, 143(12).

On the connection between nonmonotonic taste behavior and molecular conformation in solution: The case of rebaudioside-A

The Journal of Chemical Physics, 143(24), 244301.

Solvent and additive interactions as determinants in the nucleation pathway: general discussion

Faraday Discussions, 179, 383–420.

Understanding the effect of adsorption on activated processes using molecular theory and simulation

MOLECULAR SIMULATION, 40(7-9), 664–677.

Design of Linear Ligands for Selective Separation Using a Genetic Algorithm Applied to Molecular Architecture

Journal of Chemical Information and Modeling, 53(7), 1638–1660.

On the Calculation of Solid-Fluid Contact Angles from Molecular Dynamics

ENTROPY, 15(9), 3734–3745.

A general set of order parameters for molecular crystals

JOURNAL OF CHEMICAL PHYSICS, 134(6).

Binding affinity of a small molecule to an amorphous polymer in a solvent. Part 2: Preferential binding to local sites on a surface

Langmuir, 27(20), 12396–12404.

Computer Simulations of Homogeneous Nucleation of Benzene from the Melt

JOURNAL OF PHYSICAL CHEMISTRY B, 115(35), 10400–10412.

Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks

SMALL, 7(16), 2356–2364.

Ab Initio Simulations of Chemical Reactions in Nanostructured Carbon Materials

In V. A. Basiuk & P. Ugliengo (Eds.), Quantum Chemical Calculations of Surfaces and Interfaces of Materials. Valencia, CA: American Scientific Publishers.

Ab initio simulations of chemical reactions in nanostructured carbon materials

In V. A. Basiuk & P. Ugliengo (Eds.), Quantum chemical calculations of surfaces and interfaces of materials. Stevenson Ranch, Calif.: American Scientific Publishers,

Sequestration and selective oxidation of carbon monoxide on graphene edges

JOURNAL OF PHYSICS-CONDENSED MATTER, 21(35).

A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons

JOURNAL OF CHEMICAL PHYSICS, 128(3).

Catalytic role of carbons in methane decomposition for CO- and CO(2)-free hydrogen generation

JOURNAL OF CHEMICAL PHYSICS, 128(21).

Isomerization kinetics of small hydrocarbons in confinement

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 14(2-3), 181–188.

Confinement effects on chemical reactions - Toward an integrated rational catalyst design

Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. (2007, April 30). APPLIED SURFACE SCIENCE, Vol. 253, pp. 5570–5579.

Theoretical study of kinetics of zipping phenomena in biomimetic polymers

PHYSICAL REVIEW E, 76(1).

An efficient and robust algorithm for the calculation of gas–liquid critical point of multicomponent petroleum fluids

Fluid Phase Equilibria, 241(1-2), 186–195.

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde

JOURNAL OF CHEMICAL PHYSICS, 125(8).

Adsorption and catalysis: The effect of confinement on chemical reactions

Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. (2005, October 31). APPLIED SURFACE SCIENCE, Vol. 252, pp. 766–777.

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

Dissociation of water on defective carbon substrates

PHYSICAL REVIEW LETTERS, 95(13).

Effect of Confinement on Chemical Reactions

Adsorption, 11(S1), 349–354.

Effect of Confinement on Freezing of CCl4 in Cylindrical Pores

Adsorption, 11(S1), 391–396.

Molecular modeling of freezing of simple fluids confined within carbon nanotubes

JOURNAL OF CHEMICAL PHYSICS, 122(14).

Multi-scale molecular modeling of chemical reactivity

[Review of ]. MOLECULAR SIMULATION, 30(11-12), 699–748.

Dense packing of binary and polydisperse hard spheres

Molecular Physics, 100(15), 2461–2469.

Mass transfer coefficients for the adsorption of pollutants from aqueous effluents using a pore diffusion model

In N. Piccinini & R. Delorenzo (Eds.), Chemical industry and environment II (Vol. 1). Torino: Politecnico di Torino.