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1

Introduction to Scientific and Technical Computing || Build Management with CMake

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 439 KB

english, 2017

2

Introduction to Scientific and Technical Computing || Makefiles, Libraries, and Linking

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 233 KB

english, 2017

3

Correlations for Direct Calculation of Vapor Pressures from Cubic Equations of State

Ledanois, Jean-Marie, Müller, Erich A., Colina, Coray M., González-Mendizabal, Dosinda, Santos, Jorge W., Olivera-Fuentes, Claudio

Journal:

Industrial & Engineering Chemistry Research

Year:

1998

Language:

english

File:

PDF, 84 KB

english, 1998

4

Introduction to Scientific and Technical Computing || Validation of Computational Models and Codes

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 607 KB

english, 2017

5

New Expressions for the Vapor Pressure of Pure Components Constructed on Characteristic Points

Ledanois, Jean-Marie, Colina, Coray M., Santos, Jorge W., González-Mendizabal, Dosinda, Olivera-Fuentes, Claudio

Journal:

Industrial & Engineering Chemistry Research

Year:

1997

Language:

english

File:

PDF, 98 KB

english, 1997

6

Introduction to Scientific and Technical Computing || Debugging with gdb

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 225 KB

english, 2017

7

Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents

Perkins, Sasha L., Painter, Paul, Colina, Coray M.

Journal:

Journal of Chemical & Engineering Data

Year:

2014

Language:

english

File:

PDF, 613 KB

english, 2014

8

Introduction to Scientific and Technical Computing || Introduction to Bash Scripting

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 439 KB

english, 2017

9

Introduction to Scientific and Technical Computing || Software Licensing and Distribution

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 352 KB

english, 2017

10

Molecular Dynamics Simulations of Viral RNA Polymerases Link Conserved and Correlated Motions of Functional Elements to Fidelity

Ibrahim M. Moustafa, Hujun Shen, Brandon Morton, Coray M. Colina, Craig E. Cameron

Journal:

Journal of Molecular Biology

Year:

2011

Language:

english

File:

PDF, 2.79 MB

english, 2011

11

Predictions of the Joule−Thomson Inversion Curve for the n -Alkane Series and Carbon Dioxide from the Soft-SAFT Equation of State †

Colina, Coray M., Turrens, Luis F., Gubbins, Keith E., Olivera-Fuentes, Claudio, Vega, Lourdes F.

Journal:

Industrial & Engineering Chemistry Research

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

12

Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

Lauren J. Abbott, Kyle E. Hart, Coray M. Colina

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 999 KB

english, 2013

13

Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures †

Colina, Coray M., Olivera-Fuentes, Claudio

Journal:

Industrial & Engineering Chemistry Research

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

14

Reply to “Comments on ‘Joule−Thomson Inversion Curves and Third Virial Coefficients for Pure Fluids from Molecular-Based Models’ and ‘Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures’”

Colina, Coray M., Olivera-Fuentes, Claudio

Journal:

Industrial & Engineering Chemistry Research

Year:

2009

Language:

english

File:

PDF, 42 KB

english, 2009

15

Mucin aggregation from a rod-like meso-scale model

Moreno, Nicolas, Perilla, Jairo E., Colina, Coray M., Lísal, Martin

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

16

Introduction to Scientific and Technical Computing || Developing with Git and Github

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

17

Introduction to Scientific and Technical Computing || Linking and Interoperability

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 394 KB

english, 2017

18

Introduction to Scientific and Technical Computing || Introduction to OpenMP

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 899 KB

english, 2017

19

Introduction to Scientific and Technical Computing || Prototyping

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 427 KB

english, 2017

20

Introduction to Scientific and Technical Computing || Checkpointing Code for Restartability with HDF5

Willmore, Frank T., Jankowski, Eric, Colina, Coray

Year:

2017

Language:

english

File:

PDF, 385 KB

english, 2017

21

Modeling Amorphous Microporous Polymers for CO 2 Capture and Separations

Kupgan, Grit, Abbott, Lauren J., Hart, Kyle E., Colina, Coray M.

Journal:

Chemical Reviews

Year:

2018

Language:

english

File:

PDF, 33.70 MB

english, 2018

22

Optimizing Protein–Polymer Interactions in a Poly(ethylene glycol) Coarse-Grained Model

Ramezanghorbani, Farhad, Lin, Ping, Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2018

Language:

english

File:

PDF, 3.94 MB

english, 2018

23

Prediction of the Joule–Thomson inversion curve of air from cubic equations of state

Coray M Colina, Claudio Olivera-Fuentes

Journal:

Year:

1998

Language:

english

File:

PDF, 182 KB

english, 1998

24

Phase behavior of PVAC–PTAN block copolymer in supercritical carbon dioxide using SAFT

Coray M. Colina, Carol K. Hall, Keith E. Gubbins

Journal:

Fluid Phase Equilibria

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

25

Methane adsorption in PIM-1

Gregory S. Larsen, Ping Lin, Flor R. Siperstein, Coray M. Colina

Journal:

Year:

2011

Language:

english

File:

PDF, 321 KB

english, 2011

26

Adsorption behavior of model proteins on surfaces

Kristin Patterson, Martin Lisal, Coray M. Colina

Journal:

Fluid Phase Equilibria

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

27

Accurate CO2 Joule–Thomson inversion curve by molecular simulations

Coray M. Colina, Martin Lı́sal, Flor R. Siperstein, Keith E. Gubbins

Journal:

Fluid Phase Equilibria

Year:

2002

Language:

english

File:

PDF, 101 KB

english, 2002

28

Correlation and prediction of fluid–fluid equilibria of carbon dioxide–aromatics and carbon dioxide–dichlorobenzoates binary mixtures

Alma M. Cataño-Barrera, Freddy L. Figueira, Claudio Olivera-Fuentes, Coray M. Colina

Journal:

Fluid Phase Equilibria

Year:

2011

Language:

english

File:

PDF, 456 KB

english, 2011

29

Molecular Simulations of PIM-1-like Polymers of Intrinsic Microporosity

Larsen, Gregory S., Lin, Ping, Hart, Kyle E., Colina, Coray M.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

30

Structural Characterization of a Polymer of Intrinsic Microporosity: X-ray Scattering with Interpretation Enhanced by Molecular Dynamics Simulations

McDermott, Amanda G., Larsen, Gregory S., Budd, Peter M., Colina, Coray M., Runt, James

Journal:

Year:

2011

Language:

english

File:

PDF, 993 KB

english, 2011

31

Chiral elasticity of DNA

Shen, Hujun, Hricko, Patrick J., Colina, Coray M., Milner, Scott T.

Journal:

Year:

2012

Language:

english

File:

PDF, 219 KB

english, 2012

32

Exploring the Dynamics of Four RNA-Dependent RNA Polymerases by a Coarse-Grained Model

Shen, Hujun, Moustafa, Ibrahim M., Cameron, Craig E., Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.81 MB

english, 2012

33

Toward Effective CO 2 /CH 4 Separations by Sulfur-Containing PIMs via Predictive Molecular Simulations

Hart, Kyle E., Abbott, Lauren J., McKeown, Neil B., Colina, Coray M.

Journal:

Year:

2013

Language:

english

File:

PDF, 2.73 MB

english, 2013

34

Nanoporous Structure of Semirigid Alternating Copolymers via Nitrogen Sorption and Molecular Simulation

Zhou, Xu, Li, Yi, Hart, Kyle E., Abbott, Lauren J., Lin, Zhixing, Svec, Frantisek, Colina, Coray M., Turner, S. Richard

Journal:

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

35

Molecular Dynamic Simulations and Vibrational Analysis of an Ionic Liquid Analogue

Perkins, Sasha L., Painter, Paul, Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.60 MB

english, 2013

36

Molecular Dynamics Simulations of Human Serum Albumin and Role of Disulfide Bonds

Castellanos, Maria Monica, Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.81 MB

english, 2013

37

Predictive simulations of the structural and adsorptive properties for PIM-1 variations

Larsen, Gregory S., Hart, Kyle E., Colina, Coray M.

Journal:

Molecular Simulation

Year:

2014

Language:

english

File:

PDF, 495 KB

english, 2014

38

Porosity and Ring Formation in Conjugated Microporous Polymers

Abbott, Lauren J., Colina, Coray M.

Journal:

Journal of Chemical & Engineering Data

Year:

2014

Language:

english

File:

PDF, 791 KB

english, 2014

39

Formation of Microporosity in Hyper-Cross-Linked Polymers

Abbott, Lauren J., Colina, Coray M.

Journal:

Year:

2014

Language:

english

File:

PDF, 2.33 MB

english, 2014

40

Virtual Synthesis of Thermally Cross-Linked Copolymers from a Novel Implementation of Polymatic

Abbott, Lauren J., Hughes, Justin E., Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.19 MB

english, 2014

41

Vapor−Liquid and Vapor−Liquid−Liquid Equilibria of Carbon Dioxide/ n- Perfluoroalkane/ n- Alkane Ternary Mixtures

Colina, Coray M., Gubbins, Keith E.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 977 KB

english, 2005

42

Characterizing the Structure of Organic Molecules of Intrinsic Microporosity by Molecular Simulations and X-ray Scattering

Abbott, Lauren J., McDermott, Amanda G., Del Regno, Annalaura, Taylor, Rupert G. D., Bezzu, C. Grazia, Msayib, Kadhum J., McKeown, Neil B., Siperstein, Flor R., Runt, James, Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.89 MB

english, 2013

43

Physical aging of polymers of intrinsic microporosity: a SAXS/WAXS study

McDermott, Amanda G., Budd, Peter M., McKeown, Neil B., Colina, Coray M., Runt, James

Journal:

Journal of Materials Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

44

Ionomers of Intrinsic Microporosity: In Silico Development of Ionic-Functionalized Gas-Separation Membranes

Hart, Kyle E., Colina, Coray M.

Journal:

Year:

2014

Language:

english

File:

PDF, 2.36 MB

english, 2014

45

Effects of Galactosylation in Immunoglobulin G from All-Atom Molecular Dynamics Simulations

Fortunato, Michael E., Colina, Coray M.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.68 MB

english, 2014

46

Atomistic Structure Generation and Gas Adsorption Simulations of Microporous Polymer Networks

Abbott, Lauren J., Colina, Coray M.

Journal:

Year:

2011

Language:

english

File:

PDF, 4.84 MB

english, 2011

47

Thermodynamics of Poly(dimethylsiloxane)/Poly(ethylmethylsiloxane) (PDMS/PEMS) Blends in the Presence of High-Pressure CO 2

Walker, Teri A., Colina, Coray M., Gubbins, Keith E., Spontak, Richard J.

Journal:

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

48

Estimating gas permeability and permselectivity of microporous polymers

Hart, Kyle E., Colina, Coray M.

Journal:

Journal of Membrane Science

Year:

2014

Language:

english

File:

PDF, 1.55 MB

english, 2014

49

Solvent Swelling Extent of Permian-Aged Vitrinite- and Inertinite-Rich Coals: Experiments and Modeling Using the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT)

Van Niekerk, Daniel, Castro-Marcano, Fidel, Colina, Coray M., Mathews, Jonathan P.

Journal:

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

50

Design principles for microporous organic solids from predictive computational screening

Abbott, Lauren J., McKeown, Neil B., Colina, Coray M.

Journal:

Journal of Materials Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013