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NLDFT / DFT Bibliography

 

DFT / NLDFT Bibliography

 

Title

Author

Publication

A model of the physical adsorption isotherm. Paul A. Webb, J. P. Olivier and W. B. Conklin

American Laboratory 26, 38 (1994).

A New Analysis Method for the Determination of the Pore Size Distribution of Porous Carbons from Nitrogen Adsorption Measurements Seaton, Walton and Quirke

Carbon, Vol. 27, No. 6, pp. 853-861, 1989

A New Method for the Characterization of Mesoporous Silicas Mietec Jaroniec, Michal Kruk, James P. Olivier and Stefan Koch

Studies in Surface Science, Vol 128, Characterization of porous Solids V , Unger, et al, Eds, Elsevier, Amsterdam, 2000

A Simple Density Functional Theory for Inhomogeneous Liquids. Wetting by Gas at a Solid-Liquid Interface Tarazona and Evans

Molecular Physics, 1984, Vol. 52, No. 4, 847-857

A Simple Two-Dimensional NLDFT Model of Gas Adsorption in Finite Carbon … J Jagiello, JP Olivier

The Journal of Physical Chemistry C

An Investigation of the Reliability of Adsorption Measurements in the Ultra Low Pressure Region James P. Olivier

Proceedings of 22nd Biennial Conference on Carbon, Carbon '95, San Diego, CA (1995)

An Overview of Physical Adsorption Methods for the Characterization of Finely Divided and Porous Materials and Their Application to Fluid Cracking Catalysts. James P. Olivier

Proc. 6th Int. Congress on Advances in FCCs, 226th ACS National Meeting, New York, NY, September 7-11, 2003. Elsevier, 2004.

An Overview of Physical Adsorption Methods for the Characterization of Finely Divided and Porous Materials and Their Application to Fluid Cracking Catalysts. James P. Olivier

Fluid Catalytic Cracking VI: Preparation and …, 2004

Assessment of Validity of Horvath-Kawazoe Method for Micropore Analysis on the Basis of Adsorption Isotherms Obtained from Density Functional Theory M. Kruk, M. Jaroniec and J. P. Olivier

Department of Chemistry, Kent State University, Kent, OH 44240, USA

Basicity and Porosity of a Calcined Hydrotalcite-Type Material from Nitrogen Porosimetry and Adsorption Microcalorimetry Methods M. L. Occelli, J. P. Olivier, A. Auroux, M. Kalwei and H. Eckert

Chem. Mater., 2003, 15 (22), pp 4231–4238

Basicity and porosity of a calcined hydrotalcite-type material from nitrogen ML Occelli, JP Olivier, A Auroux, M Kalwei, H

Chemistry of …, 2003

Calculating the Size Distribution of Pore Volume and Area from Adsorption Isotherms: A Comparison of Classical and Density Functional Methods James P. Olivier

A presentation at Coal Structure 96, Zakopane, Poland, 1996

Capillary condensation in MMS and pore structure characterization Alexander V. Neimark,  and Peter I. Ravikovitch

Microporous and Mesoporous Materials, Volumes 44-45, 6 April 2001, Pages 697-707

Capillary Hysteresis in Nanopores: Theoretical and Experimental Studies of Nitrogen Adsorption on MCM -41 P. I. Ravikovitch, S. C. O. Domhnaill, A. V. Neimark, F. Schueth, K. K. Unger

Langmuir, 1995, 11 (12), pp 4765–4772

Characterization of MCM -41 Using Molecular Simulation:  Heterogeneity Effects M. W. Maddox,  J. P. Olivier  and K. E. Gubbins

Langmuir, 1997, 13 (6), pp 1737–1745

Characterization of MCM -41 using molecular simulation: heterogeneity effects MW Maddox, JP Olivier, KE Gubbins

Langmuir, 1997

Characterization of pore structure of carbon molecular sieves using DFT analysis of Ar and H2 adsorption data Jacek Jagiello, and William Betz

Microporous and Mesoporous Materials, Volume 108, Issues 1-3, 1 February 2008, Pages 117-122

Characterization of Porous Solids from Physical Adsorption Data Using Theory of Constrained States Olivier ,J. P. and Conklin, W. B

Presented at 7th International Conference on Surface and Colloid Science, Compiegne, France, 1991

Comparison of density functional theory with experimental isotherms on a nonporous graphite. James P. Olivier

Proceedings of International Conference on Carbon, Carbon '94, Grenada, Spain (1994)

Comparison of DFT characterization methods based on N2, Ar, CO2, and H2 adsorption applied to carbons with various pore size distributions Jacek Jagiello, and Matthias Thommes

Carbon, Volume 42, Issue 7, 2004, Pages 1227-1232

Comparison of DFT characterization methods based on N2, Ar, CO2, and H2 … J Jagiello, M Thommes

Carbon, 2004

Comparison of the Experimental Isosteric Heats of Adsorption of Argon on Non-porous Carbons with Density Functional Theory Calculations James P. Olivier

Proceedings of the International Conference on Carbon, Eurocarbon '98, Strasbourg France, (1998)

Density functional theories and molecular simulations of adsorption and phase transitions in nanopores Peter I. Ravikovitch, Aleksey Vishnyakov, and Alexander V. Neimark*

Phys. Rev. E 64, 011602 (2001)

Density functional theory model of adsorption deformation. Ravikovitch, Peter I and Neimark, Alexander V

Langmuir: the ACS journal of surfaces and colloids, 22 (26), p.10864-10868, Dec 2006

Density functional theory model of adsorption on amorphous and microporous silica materials. Ravikovitch, Peter I and Neimark, Alexander V

Langmuir : the ACS journal of surfaces and colloids, 22 (26), p.11171-11179, Dec 2006

Determination of Pore Size Distribution from Density Functional Theoretic Models of Adsorption and Condensation within Porous Solids Olivier, J. P. and Conklin, W. B.

Presented at the International Symposium on the Effects of Surface Heterogeneity in Adsorption and Catalysis on Solids; Kazimier Dolny, Poland, July 1992.

Determination of Pore Size Distribution from Density Functional Theory:  A Comparison of Nitrogen and Argon Results. Olivier, J. P., Conklin, W. B. and Szombathely , M. V.

Proceedings of the IUPAC Symposium (COPS III); Elsevier Press: Marselle, France, 1993 .

Determination of Pore Size Distribution, Surface Area, and Acidity in Fluid Cracking Catalysts (FCCs) from Nonlocal Density Functional Theoretical Models of Adsorption and from Microcalorimetry Methods Mario L. Occelli, James P. Olivier, Alice Petre and Aline Auroux

J. Phys. Chem. B, 2003, 107 (17), pp 4128–4136

Determination of surface heterogeneities on graphites and their relation to performance in lithium ion batteries. James P. Olivier, Peter Golob, Hilmi Buqa and Martin Winter

Proceedings of the 1st ABA International Conference (Advanced Batteries and Accumulators), Brno (Czech Republic), August 28-September 1, 2000, Part I.

Determination of the absolute and relative extents of basal plane surface area and “non-basal plane surface” area of graphites and their impact on anode performance in lithium ion batteries Olivier, J.P. and Winter, M.

Electrochemistry of Materials for Advanced Batteries, Electrochromics and Supercapacitors, Eds.: J. Vondrak, M. Selarikova,

Determination of the absolute and relative extents of basal plane surface area and “non-basal plane surface” area of graphites and their impact on anode performance in lithium ion batteries JP Olivier, M Winter

Journal of Power Sources, 97, p.151-155, Jul 2001

DFT-Based Prediction of High-Pressure H2 Adsorption on Porous Carbons at Ambient Temperatures from Low-Pressure Adsorption Data Measured at 77 K Jacek Jagiello, Alejandro Ansón, and M. Teresa Martínez

Journal of Power Sources, 2001

Dual function fluid cracking catalyst (DFCC) containing a microporous additive for olefin ML Occelli, F Baldiraghi, JP Olivier,  

J. Phys. Chem. B, 2006, 110 (10), pp 4531–4534

Dual Function Fluid Cracking Catalyst (DFCC) with Olefin Selectivity M. Occelli, J. P. Olivier, F. Baldiraghi, and A. Auroux

Fluid Catalytic Cracking …, 2004

Fluid Behaviour in Narrow Pores Peterson, Walton and Gubbins

Proc. 6th Int. Congress on Advances in FCCs, 226th ACS National Meeting, New York, NY, September 7-11, 2003. (Accepted)

Fractal Analysis of Composite Adsorption Isotherms Obtained by Using Density Functional Theory Data for Argon in Slitlike Pores M. Jaroniec, M. Kruk and J. Olivier

J. Chem. Soc., Faraday Trans. 2, 1986, 82, 1789-1800 (Faraday Symposium 20)

Free-energy Density Functional for Hard Spheres P. Tarazona

Langmuir, 1997, 13 (5), pp 1031–1035

Improved DFT methods for micropore size characterization of activated carbons: Role of pore wall heterogeniety PI Ravikovitch, J Jagiello, D Tolles, A Neimark

Physical Review A, Vol. 31, No.4, 2672-2679

Improved Models for Calculating the Size Distribution of Micropore Volume from Adsorption Data James P. Olivier

Carbon

Improving the models used for calculating the size distribution of micropore volume of activated carbons from adsorption data James P. Olivier

Proceedings of 23nd Biennial Conference on Carbon, Carbon '97, Pennsylvania State College, PA (1997)

Improving the models used for calculating the size distribution of micropore volume of activated carbons from adsorption data James P. Olivier

Carbon, Volume 36, Issue 10, October 1998, Pages 1469-1472

Modeling physical adsorption on porous and nonporous solids using density functional theory James P. Olivier

Carbon, 1998

Phase Equilibria of Fluid Interfaces and Confined Fluids-- Non-local Versus Local Density Functions P. Tarazona,  U. Marini Bettolo Marconi and R. Evans

Journal of Porous Materials, Issue Volume 2, Number 1 / July, 1995

Porownawcze badania adsorpcyjnych metod wyznaczania funkcji rozkladu porow wegliaktywnych Jerzy Choma, M. Jaroniec and J. P. Olivier

Molecular Physics, 1987, Vol. 60, No. 3, 573-595

Possible Origins for High Adsorptive potential Regions for Nitrogen Adsorbed on Oxide Surfaces James P. Olivier

Published in: Przem. Chem. (Chemical Industry) (1995).

Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons Neimark, A.V., Lin, Y., Ravikovitch, P.I. and Thommes, M.

Proceedings of the Sixth International Conference on Fundamentals of Adsorption , 1998 (M. D. LeVan, ed.), Kluwer Academic press, Boston, 1999, p.699.

Some Effects of Analysis Conditions on the Observed Adsorption Isotherms of Nitrogen and Argon on a Microporous Carbon and its Derived Micropore Distribution James P. Olivier

Carbon, 47 (7), p.1617-1628, Jun 2009

Specifics of solvation of sulfonated polyelectrolytes in water, dimethylmethylphosphonate, and their mixture: A molecular ... Aleksey Vishnyakov and Alexander V. Neimark

Proceedings of International Conference on Carbon, Carbon '96, Newcastle, UK (1996)

Standard Nitrogen Adsorption Data for Characterization of Nanoporous Silicas James P. Olivier, Mietec Jaroniec and Michal Kruk.

The Journal of Chemical Physics, Apr 2008

Surface Area and Microporosity of a Pillared Interlayered Clay (PILC) from a Hybrid Density Functional Theory (DFT) Method James P. Olivier and Mario L. Occelli

Langmuir, 1999, 15(16), 5410-5413.

Surface area and microporosity of a pillared interlayered clay (PILC) from a density functional theory (DFT) method JP Olivier, ML Occelli

J. Phys. Chem. B, 2001, 105 (3), pp 623–629

Surface Area and Microporosity of a Pillared Interlayered Clay (PILC) from a Hybrid Density Functional Theory (DFT) Method JP Olivier, ML Occelli…

Preprints- American Chemical Society. Division of …, 2000

Surface area and microporosity of pillared rectorite catalysts from a hybrid density functional theory method, James P. Olivier,and Mario L. Occelli

J. Phys. Chem. B, 2001

Surface area and microporosity of pillared rectorite catalysts from a hybrid density functional theory method JP Olivier, ML Occelli

Microporous and Mesoporous Materials, Volume 57, Issue 3, 4 February 2003, Pages 291-296

Surface Area, Pore Volume Distribution, and Acidity in Mesoporous Expanded Clay Catalysts from Hybrid Density Functional Theory (DFT) and Adsorption Microcalorimetry Methods M. L. Occelli, J. P. Olivier, J. A. Perdigon-Melon, and A. Auroux

Microporous and Mesoporous Materials, 2003

Surface Area, Pore Volume Distribution, and Acidity in Mesoporous Expanded Clay Catalysts from Hybrid Density Functional Theory (DFT) and Adsorption Microcalorimetry Methods ML Occelli, JP Olivier, JA Perdigon-Melon, A Aurouxs

Langmuir 2002,

Surface Areas and Surface Hetrogenieties... JP Olivier 1 , H. Buqa 2 , W. Kohs 2 , H. Schröttner 3 , P. Golob 3 , and M. Winter 2 xxxxxxxxxx
Surfaces of Nanoparticles and Porous Materials (contributed chapter) James. P. Olivier

Surfaces of Nanoparticles and Porous Materials, (J. A. Schwartz and C. I. Contescu, eds), Marcel Dekker, Inc., New York,1999, p. 295.

Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons Authors: Roussel, T., Jagiello, J., Pellenq, R. J.-M.,  Thommes, M., Bichara, C.

Molecular Simulation, Volume 32, Number 7, June 2006 , pp. 551-555(5)

The determination of surface energetic heterogeneity using model isotherms calculated by density functional theory. James P. Olivier

Proceedings of the Fifth International Conference on Fundamentals of Adsorption, (M. D. LeVan, ed.), Kluwer Academic Press, London, (1995).

The Effects of Coke Deposition in Fluid Cracking Catalysts (FCCs) During Gas Oil Cracking at Microactivity Test ( MAT ) Conditions M. L. Occelli, J. P. Olivier, A. Aroux and S. A. C. Gould

Journal of Catalysis , 2001, 209, 385 - 393

The Importance of Surface Heterogeneity in Developing Characterization Methods James P. Olivier

In 6th International Symposium on the Characterization Of Porous Solids, Studies in Surface

The Location and Effects of Coke Deposition in Fluid Cracking Catalysts during Gas Oil Cracking at Microactivity Test Conditions M. L. Occellia, J. P. Olivier and A. Auroux

Journal of Catalysis, Volume 209, Issue 2, 25 July 2002, Pages 385-393

THE RELEVANCE OF GRAPHITE SURFACE PROPERTIES FOR ANODE …147.229.68.79 JP Olivier, H Buqa, W Kohs , H Schröttner, P Golob, M …

147.229.68.79

The Relevance of Graphite Surface Properties for Anode Performance in Lithium Ion Cells -III. Surface Area and Surface Hetrogeneities J. P. Olivier, H. Buqa, W. Kohs, H. Schröttner, P. Golob, and M. Winter

Proceedings of the A.B.A.-2, International Conference on Advanced Batteries and Accumulators, Brno (Czech Republic), June 17-21, 2001, Eds.: J. Vondrak, M. Sedlarikova, V. Vondrak, p. 22-1-22-4.

Thermodynamic Properties of Confined Fluids I: Experimental Measurements of Krypton Adsorbed by Mesoporous Silica from 80K to 130K. James P. Olivier

2nd Pacific Basin Conference on Adsorption 1999, Brisbane, Australia

Using DFT analysis of adsorption data of multiple gases including H2 for the comprehensive characterization of microporous carbons J. Jagiello, C.O. Aniab, J.B. Parrab, L. Jagielloc and J.J. Pisb

Carbon, Volume 45, Issue 5, April 2007, Pages 1066-1071

Verification of selected relationships for fractally porous solids by using adsorption isotherms calculated from... Jaroniec, M. / Kruk, M. / Olivier

J. , Surface Science, 342 (1), p.l1127-l1130, Nov 1995


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