Works (72)

Updated: July 22nd, 2023 21:16

2023 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 158(4).

By: K. Shi n, E. Smith*, E. Santiso n & K. Gubbins n

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: March 13, 2023

2023 journal article

An atomically smooth container: Can the native oxide promote supercooling of liquid gallium?

ISCIENCE, 26(4).

By: I. Joshipura n, C. Nguyen*, C. Quinn*, J. Yang n, D. Morales n, E. Santiso n, T. Daeneke*, V. Truong n, M. Dickey n

co-author countries: Australia 🇦🇺 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: March 24, 2023

2022 article

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.

By: A. Sattor n, A. Pervaje n, M. Pasquinelli n, S. Khan n & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: January 20, 2022

2021 journal article

Can we define a unique microscopic pressure in inhomogeneous fluids?

JOURNAL OF CHEMICAL PHYSICS, 154(8).

By: K. Shi n, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: March 29, 2021

2021 journal article

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.

By: J. Clark n, P. Thacker n, C. McGill n, J. Miles n, P. Westmoreland n, K. Efimenko n, J. Genzer n, E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: June 9, 2021

2021 journal article

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.

By: J. Clark n & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: May 24, 2021

2020 journal article

Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces

LANGMUIR, 36(7), 1822–1838.

By: K. Shi n, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: March 23, 2020

2020 journal article

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.

By: C. Walker n, J. Genzer n & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: polymer adsorption; silica; copolymer sequences; coarse-graining; molecular dynamics
Sources: Web Of Science, ORCID
Added: December 21, 2020

2020 journal article

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

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

By: R. Smith n, T. Fabiani n, S. Wang n, S. Ramesh n, S. Khan n, E. Santiso n, F. Silva*, C. Gorman n, S. Menegatti n

co-author countries: Brazil 🇧🇷 United States of America 🇺🇸
author keywords: dendrimets; DendriPeps; molecular dynamics; PAMAM; reversible aggregation
Sources: Web Of Science, ORCID, Crossref
Added: July 27, 2020

2020 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 152(4).

By: C. Walker n, J. Genzer n & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: April 6, 2020

2020 journal article

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

ACS CATALYSIS, 10(14), 7535–7542.

By: K. Raghuvanshi n, C. Zhu n, M. Ramezani n, S. Menegatti n, E. Santiso n, D. Mason*, J. Rodgers*, M. Janka*, M. Abolhasani n

co-author countries: United States of America 🇺🇸
author keywords: hydroformylation; flow chemistry; BISBI; continuous organic synthesis; membrane flow reactor
Sources: Web Of Science, ORCID
Added: August 17, 2020

2020 journal article

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

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

By: K. Shi n, Y. Shen*, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: October 5, 2020

2020 journal article

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.

By: J. Schneible n, K. Shi n, A. Young n, S. Ramesh n, N. He*, C. Dowdey n, J. Dubnansky n, R. Libya ...

co-author countries: United States of America 🇺🇸
MeSH headings : Antibiotics, Antineoplastic / chemistry; Antibiotics, Antineoplastic / pharmacology; Cell Proliferation / drug effects; Cell Survival / drug effects; Doxorubicin / chemistry; Doxorubicin / pharmacology; Drug Delivery Systems; Drug Screening Assays, Antitumor; Graphite / chemistry; Humans; Hydrogels / chemistry; Molecular Dynamics Simulation; Particle Size; Peptides / chemistry; Surface Properties; Tumor Cells, Cultured
Sources: Web Of Science, ORCID
Added: June 1, 2020

2020 journal article

The Young-Laplace equation for a solid-liquid interface

JOURNAL OF CHEMICAL PHYSICS, 153(19).

co-author countries: Spain 🇪🇸 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: February 22, 2021

2020 article

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.

By: F. Silva*, P. Carloni*, D. Cheung*, G. Cottone*, S. Donnini*, E. Foegeding n, M. Gulzar*, J. Jacquier* ...

co-author countries: Brazil 🇧🇷 Germany 🇩🇪 Finland 🇫🇮 Ireland 🇮🇪 Iran (Islamic Republic of) 🇮🇷 Italy 🇮🇹 United States of America 🇺🇸
author keywords: molecular dynamics; coarse graining; rare-event methods; constant-pH simulation; QSAR; GPCR; molecular interactions
MeSH headings : Computer Simulation; Dietary Proteins / administration & dosage; Dietary Proteins / chemistry; Food; Structure-Activity Relationship
Sources: Web Of Science, ORCID
Added: April 27, 2020

2019 journal article

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

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

By: L. Weiser n & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: peptoids; CGenFF; CHARMM
MeSH headings : Molecular Dynamics Simulation; Molecular Structure; Peptides / chemistry; Peptoids / chemistry; Quantum Theory; Stereoisomerism; Thermodynamics
Sources: Web Of Science, ORCID
Added: July 22, 2019

2019 journal article

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

Langmuir, 35(17), 5975–5986.

By: K. Shi n, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: February 5, 2020

2019 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 150(3).

By: C. Walker n, J. Genzer n & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: February 11, 2019

2019 chapter

Molecular Modeling in Crystallization

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

By: B. Trout, K. Chadwick, J. Chen & E. Santiso

Ed(s): A. Myerson, D. Erdemir & A. Lee

Source: NC State University Libraries
Added: April 23, 2019

2019 journal article

Molecular simulation of polymers with a SAFT-gamma Mie approach

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

By: A. Pervaje n, C. Walker n & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: Polymers; molecular dynamics; SAFT-gamma Mie; equations of state; force fields
Sources: Web Of Science, ORCID
Added: September 3, 2019

2019 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 151(10).

By: J. Clark n, E. Santiso n & A. Frischknecht*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: October 7, 2019

2019 journal article

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

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

By: A. Mishra n, T. Li n, F. Li n & E. Santiso n

co-author countries: United States of America 🇺🇸

Contributors: A. Mishra n, T. Li n, F. Li n & E. Santiso n

Sources: Web Of Science, ORCID
Added: March 4, 2019

2019 journal article

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

ACS OMEGA, 4(1), 932–939.

By: J. Tilly*, A. Pervaje*, D. Inglefield*, E. Santiso*, R. Spontak* & S. Khan*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: March 25, 2019

2019 journal article

Understanding Polymorph Selection of Sulfamerazine in Solution

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

By: C. Liu, F. Cao*, S. Kulkarni*, G. Wood* & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 30, 2019

2018 journal article

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).

By: M. King n, P. Theofanis*, P. Lemaire n, E. Santiso n & G. Parsons n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: December 10, 2018

2018 journal article

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

ENGINEERING, 4(3), 336–342.

By: J. Clark n & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: Surfactants; Nanoparticles; Carbon sequestration; Enhanced oil recovery
Sources: Web Of Science, ORCID
Added: August 6, 2018

2018 journal article

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

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

By: K. Shi n, K. Gu*, Y. Shen*, D. Srivastava n, E. Santiso n & K. Gubbins n

co-author countries: China 🇨🇳 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: March 26, 2019

2018 journal article

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

MACROMOLECULES, 51(23), 9526–9537.

By: A. Pervaje n, J. Tilly n, D. Inglefield*, R. Spontak n, S. Khan n & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: NC State University Libraries, ORCID
Added: January 7, 2019

2018 journal article

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

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

By: C. Liu, G. Wood* & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: Nucleation; supersaturation; free energy; osmotic ensemble
Sources: Web Of Science, ORCID
Added: October 16, 2018

2018 journal article

Surface-Driven High-Pressure Processing

ENGINEERING, 4(3), 311–320.

By: K. Gubbins n, K. Gu*, L. Huang*, Y. Long*, J. Mansell n, E. Santiso n, K. Shi n, M. Sliwinska-Bartkowiak, D. Srivastava n

co-author countries: China 🇨🇳 Poland 🇵🇱 Singapore 🇸🇬 United States of America 🇺🇸
author keywords: Confinement; High pressure; High pressure phase; High pressure reaction; High pressure manufacture; High pressure chemical processing
Sources: Web Of Science, ORCID
Added: August 6, 2018

2017 journal article

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

Langmuir, 33(42), 11417–11428.

By: D. Srivastava n, E. Santiso n, K. Gubbins n & F. Barroso da Silva n

co-author countries: Brazil 🇧🇷 United States of America 🇺🇸
MeSH headings : Colloids; Electrolytes; Monte Carlo Method; Polyelectrolytes; Whey Proteins / chemistry
Sources: Crossref, ORCID
Added: March 26, 2019

2017 journal article

Molecular modeling studies of peptoid polymers

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

By: L. J. Weiser & E. E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: peptoids; foldamer; molecular simulation; biomimetic
Sources: Crossref, ORCID
Added: April 5, 2019

2017 journal article

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

Langmuir, 33(42), 11231–11245.

By: D. Srivastava n, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Crossref, ORCID
Added: March 26, 2019

2017 journal article

The Nitric Oxide Dimer Reaction in Carbon Nanopores

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

By: D. Srivastava n, C. Turner*, E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2016 journal article

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

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

By: M. Wojnilowicz*, M. Tortora*, B. Bobay*, E. Santiso n, M. Caruso*, L. Micheli*, M. Venanzi*, S. Menegatti n, F. Cavalieri*

co-author countries: Australia 🇦🇺 France 🇫🇷 Italy 🇮🇹 United States of America 🇺🇸
Sources: Crossref, ORCID
Added: March 26, 2019

2016 journal article

Heterogeneous nucleation from a supercooled ionic liquid on a carbon surface

JOURNAL OF CHEMICAL PHYSICS, 145(21).

By: X. He*, Y. Shen*, F. Hung* & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2016 article

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

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

By: X. He*, Y. Shen*, F. Hung* & E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: Homogeneous nucleation; Ionic liquid; Molecular dynamics
Sources: Web Of Science, ORCID
Added: August 6, 2018

2016 chapter

Introduction to Bash Scripting

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

By: E. Santiso

Ed(s): F. Willmore, E. Jankowski & C. Colina

Sources: Crossref, ORCID
Added: April 13, 2019

2016 chapter

Operating Systems Overview

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

By: E. Santiso

Ed(s): F. Willmore, E. Jankowski & C. Colina

Sources: Crossref, ORCID
Added: April 13, 2019

2016 journal article

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.

By: A. Mishra n, N. Galinsky n, F. He n, E. Santiso n & F. Li n

co-author countries: United States of America 🇺🇸

Contributors: A. Mishra n, N. Galinsky n, F. He n, E. Santiso n & F. Li n

Sources: Web Of Science, ORCID
Added: August 6, 2018

2015 journal article

A general method for molecular modeling of nucleation from the melt

JOURNAL OF CHEMICAL PHYSICS, 143(17).

By: E. Santiso n & B. Trout*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2015 journal article

Modelling the interfacial behaviour of dilute light-switching surfactant solutions

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

By: C. Herdes*, E. Santiso n, C. James*, J. Eastoe* & E. Muller*

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 Japan 🇯🇵 United States of America 🇺🇸
MeSH headings : Azo Compounds / chemistry; Light; Micelles; Models, Chemical; Models, Molecular; Molecular Dynamics Simulation; Solutions / chemistry; Surface Tension; Surface-Active Agents / chemistry; Water / chemistry
Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2015 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 143(12).

By: X. He*, Y. Shen*, F. Hung* & E. Santiso n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2015 journal article

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.

By: P. Chopade*, B. Sarma*, E. Santiso*, J. Simpson*, J. Fry, N. Yurttas*, K. Biermann, J. Chen* ...

co-author countries: United States of America 🇺🇸
MeSH headings : Diterpenes, Kaurane / chemistry; Diterpenes, Kaurane / isolation & purification; Diterpenes, Kaurane / pharmacology; Humans; Magnetic Resonance Spectroscopy; Molecular Conformation; Molecular Dynamics Simulation; Plant Leaves / chemistry; Solutions; Stevia / chemistry; Sweetening Agents / chemistry; Sweetening Agents / isolation & purification; Sweetening Agents / pharmacology; Taste / drug effects; Temperature
Sources: Crossref, ORCID
Added: March 26, 2019

2015 journal article

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

Faraday Discussions, 179, 383–420.

By: C. Sun, W. Sun, S. Price, C. Hughes, J. Ter Horst, S. Veesler, K. Lewtas, A. Myerson ...

Sources: Crossref, ORCID
Added: March 26, 2019

2014 journal article

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

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

By: E. Santiso n

co-author countries: United States of America 🇺🇸
author keywords: adsorption; chemical reactions; nucleation; crystallisation; molecular modelling
Sources: Web Of Science, ORCID
Added: August 6, 2018

2013 journal article

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.

By: E. Santiso*, N. Musolino* & B. Trout*

co-author countries: United States of America 🇺🇸
MeSH headings : Adsorption; Algorithms; Drug Design; Ligands; Molecular Conformation; Molecular Dynamics Simulation; Surface Properties; Thermodynamics; Uncertainty
Sources: Crossref, ORCID
Added: March 26, 2019

2013 journal article

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

ENTROPY, 15(9), 3734–3745.

By: E. Santiso n, C. Herdes* & E. Mueller

co-author countries: United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
author keywords: cloud data set; interfacial tension; coarse-graining; water; line tension; graphene
Sources: Web Of Science, ORCID
Added: August 6, 2018

2011 journal article

A general set of order parameters for molecular crystals

JOURNAL OF CHEMICAL PHYSICS, 134(6).

By: E. Santiso n & B. Trout*

co-author countries: United States of America 🇺🇸
MeSH headings : Crystallization; Molecular Dynamics Simulation; Molecular Structure
Sources: Web Of Science, ORCID
Added: August 6, 2018

2011 journal article

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.

By: S. Chunsrivirot*, E. Santiso* & B. Trout*

co-author countries: United States of America 🇺🇸
MeSH headings : Aspirin / chemistry; Binding Sites; Computer Simulation; Hydrogen Bonding; Models, Molecular; Molecular Structure; Polymers / chemistry; Polymers / metabolism; Porosity; Powders / chemistry; Solvents / chemistry; Thermodynamics
Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2011 journal article

Computer Simulations of Homogeneous Nucleation of Benzene from the Melt

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

By: M. Shah*, E. Santiso n & B. Trout*

co-author countries: United States of America 🇺🇸
MeSH headings : Benzene / chemistry; Computer Simulation; Crystallization; Freezing
Sources: Web Of Science, ORCID
Added: August 6, 2018

2011 journal article

Separation of Chemical Reaction Intermediates by Metal-Organic Frameworks

SMALL, 7(16), 2356–2364.

By: A. Centrone*, E. Santiso n & T. Hatton*

co-author countries: United States of America 🇺🇸
MeSH headings : Chemical Fractionation / methods; Chromatography, High Pressure Liquid / methods; Complex Mixtures / chemistry; Complex Mixtures / isolation & purification; Metals / chemistry; Metals / isolation & purification; Organic Chemicals / chemistry; Organic Chemicals / isolation & purification
Sources: Web Of Science, ORCID
Added: August 6, 2018

2010 chapter

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.

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Ed(s): V. Basiuk & P. Ugliengo

Source: NC State University Libraries
Added: April 11, 2019

2009 chapter

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,

By: E. Santiso, L. Huang, K. Gubbins, M. Kostov, A. George & M. Nardelli

Ed(s): . V. A. Basiuk & P. Ugliengo

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Sequestration and selective oxidation of carbon monoxide on graphene edges

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

By: S. Paul*, E. Santiso* & M. Nardelli*

Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 128(3).

By: E. Santiso n, M. Nardelli n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 128(21).

By: L. Huang n, E. Santiso n, M. Nardelli n & K. Gubbins n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2008 journal article

Isomerization kinetics of small hydrocarbons in confinement

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

By: E. Santiso n, M. Nardelli n & K. Gubbins n

co-author countries: United States of America 🇺🇸
author keywords: chemical reactions; confinement; carbon; density functional theory; variational transition state theory
Sources: Web Of Science, ORCID
Added: August 6, 2018

2007 article

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.

By: E. Santiso n, M. Kostov n, A. George n, M. Nardelli n & K. Gubbins n

co-author countries: United States of America 🇺🇸
author keywords: confinement effects; catalyst design; chemical reactions; graphitic carbons
Sources: Web Of Science, ORCID
Added: August 6, 2018

2007 journal article

Theoretical study of kinetics of zipping phenomena in biomimetic polymers

PHYSICAL REVIEW E, 76(1).

By: A. Jayaraman n, E. Santiso n, C. Hall n & J. Genzer n

co-author countries: United States of America 🇺🇸
MeSH headings : Biomimetic Materials / chemistry; Computer Simulation; Kinetics; Models, Chemical; Models, Molecular; Molecular Conformation; Polymers / chemistry
Sources: Web Of Science, ORCID
Added: August 6, 2018

2006 journal article

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.

By: H. Hoteit*, E. Santiso* & A. Firoozabadi*

co-author countries: United States of America 🇺🇸
author keywords: thermodynamics; critical point calculation; multicomponent hydrocarbons; criticality in mixtures; Brent's method in thermodynamics
Sources: Crossref, ORCID
Added: March 26, 2019

2006 journal article

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

By: E. Santiso & A. Firoozabadi

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

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

JOURNAL OF CHEMICAL PHYSICS, 125(8).

By: E. Santiso n, A. George n, K. Gubbins n & M. Nardelli n

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 article

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.

By: E. Santiso n, A. George n, C. Turner*, M. Kostov n, K. Gubbins n, M. Buongiorno-Nardelli n, M. Sliwinska-Bartkowiak*

co-author countries: Poland 🇵🇱 United States of America 🇺🇸
author keywords: chemical reactions; confinement; porous carbons; molecular modeling
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Curvature dependency of surface tension in multicomponent systems

AIChE Journal, 52(1), 311–322.

By: E. Santiso n & A. Firoozabadi*

co-author countries: United States of America 🇺🇸
author keywords: curvature effect on multicomponents; surface tension; multicomponent mixtures
Sources: Crossref, ORCID
Added: March 26, 2019

2005 journal article

Dissociation of water on defective carbon substrates

PHYSICAL REVIEW LETTERS, 95(13).

By: M. Kostov n, E. Santiso*, A. George*, K. Gubbins* & M. Nardelli*

co-author countries: United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2005 journal article

Effect of Confinement on Chemical Reactions

Adsorption, 11(S1), 349–354.

By: E. Santiso n, A. George n, M. Sliwinska-bartkowiak*, M. Nardelli n & K. Gubbins n

co-author countries: Poland 🇵🇱 United States of America 🇺🇸
author keywords: chemical reactions; confinement; porous carbon; density functional theory
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2005 journal article

Effect of Confinement on Freezing of CCl4 in Cylindrical Pores

Adsorption, 11(S1), 391–396.

By: M. Sliwinska-Bartkowiak*, F. Hung n, E. Santiso n, B. Coasne n, G. Dudziak*, F. Siperstein*, K. Gubbins n

co-author countries: Spain 🇪🇸 Poland 🇵🇱 United States of America 🇺🇸
author keywords: confinement; solid-fluid transitions; molecular simulation; dielectric relaxation; carbon nanotubes
Sources: Web Of Science, ORCID, Crossref
Added: August 6, 2018

2005 journal article

Molecular modeling of freezing of simple fluids confined within carbon nanotubes

JOURNAL OF CHEMICAL PHYSICS, 122(14).

By: F. Hung n, B. Coasne n, E. Santiso n, K. Gubbins n, F. Siperstein* & M. Sliwinska-Bartkowiak*

co-author countries: Spain 🇪🇸 Poland 🇵🇱 United States of America 🇺🇸
Sources: Web Of Science, ORCID
Added: August 6, 2018

2004 review

Multi-scale molecular modeling of chemical reactivity

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

By: E. Santiso n & K. Gubbins n

co-author countries: United States of America 🇺🇸
author keywords: multi-scale molecular modeling; chemical reactivity; quantum chemistry; statistical mechanics
Sources: Web Of Science, ORCID
Added: August 6, 2018

2002 journal article

Dense packing of binary and polydisperse hard spheres

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

By: E. Santiso* & E. Müller*

co-author countries: Venezuela (Bolivarian Republic of) 🇻🇪
Sources: Crossref, ORCID
Added: April 11, 2019

1996 chapter

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.

By: L. Iturralde, E. Santiso & F. Morales

Ed(s): . N. Piccinini & R. Delorenzo

Source: NC State University Libraries
Added: August 6, 2018