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).
co-author countries:
United Kingdom of Great Britain and Northern Ireland 🇬🇧 United States of America 🇺🇸
aip.scitation.org (publisher PDF)
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).
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.
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).
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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.
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.
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).
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.
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.
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).
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.
co-author countries:
United States of America 🇺🇸
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.
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.
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).
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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).
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).
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.
co-author countries:
United States of America 🇺🇸
Contributors: A. Mishra n, N. Galinsky n, F. He n, 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).
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.
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).
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.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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,
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).
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).
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).
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.
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.
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).
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.
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.
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).
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.
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.
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).
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.
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.
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).
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.
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.
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.
Ed(s): . N. Piccinini & R. Delorenzo
Source: NC State University Libraries
Added: August 6, 2018
