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1

Understanding Molecular Simulation: From Algorithms to Applications

Frenkel, Daan, Smit, Berend, Ratner, Mark A.

Journal:

Year:

1997

Language:

english

File:

PDF, 572 KB

english, 1997

2

Introduction to Carbon Capture and Sequestration || Introduction to Carbon Capture

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 9.30 MB

english, 2014

3

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Ongari, Daniele, Tiana, Davide, Stoneburner, Samuel J., Gagliardi, Laura, Smit, Berend

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 7.06 MB

english, 2017

4

Capturing chemical intuition in synthesis of metal-organic frameworks

Moosavi, Seyed Mohamad, Chidambaram, Arunraj, Talirz, Leopold, Haranczyk, Maciej, Stylianou, Kyriakos C., Smit, Berend

Journal:

Nature Communications

Year:

2019

Language:

english

File:

PDF, 4.07 MB

english, 2019

5

Introduction: Carbon Capture and Separation

Vitillo, Jenny G., Smit, Berend, Gagliardi, Laura

Journal:

Chemical Reviews

Year:

2017

Language:

english

File:

PDF, 2.49 MB

english, 2017

6

Introduction to Carbon Capture and Sequestration || Chapter 2: The Atmosphere and Climate Modeling

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 19.60 MB

english, 2014

7

pyIAST: Ideal adsorbed solution theory (IAST) Python package

Simon, Cory M., Smit, Berend, Haranczyk, Maciej

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 2.70 MB

english, 2015

8

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Jablonka, Kevin Maik, Ongari, Daniele, Moosavi, Seyed Mohamad, Smit, Berend

Journal:

Chemical Reviews

Year:

2020

File:

PDF, 12.74 MB

2020

9

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

Simon, Cory M., Mercado, Rocio, Schnell, Sondre K., Smit, Berend, Haranczyk, Maciej

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 4.91 MB

english, 2015

10

Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States

Tambach, Tim J., Bolhuis, Peter G., Hensen, Emiel J. M., Smit, Berend

Journal:

Year:

2006

Language:

english

File:

PDF, 1.97 MB

english, 2006

11

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO 2 and NO x from flue gases

Sun, Weizhen, Lin, Li-Chiang, Peng, Xuan, Smit, Berend

Journal:

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

12

Computer-Aided Search for Materials to Store Natural Gas for Vehicles

Simon, Cory M., Kim, Jihan, Gomez-Gualdron, Diego A., Chung, Yongchul G., Martin, Richard L., Mercado, Rocio, Deem, Michael W., Gunter, Dan, Haranczyk, Maciej, Snurr, Randall Q., Smit, Berend

Journal:

Frontiers for Young Minds

Year:

2015

Language:

english

File:

PDF, 2.48 MB

english, 2015

13

A Molecular Mechanism of Hysteresis in Clay Swelling

Tim J. Tambach, Peter G. Bolhuis, Berend Smit

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 229 KB

english, 2004

14

Introduction to Carbon Capture and Sequestration || Absorption

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 4.12 MB

english, 2014

15

Introduction to Carbon Capture and Sequestration || Adsorption

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 4.56 MB

english, 2014

16

A Fundamental Force Governing Protein Self-Assembly in Membranes

Katira, Shachi, Mandadapu, Kranthi K., Vaikuntanathan, Suriyanarayanan, Smit, Berend, Chandler, David

Journal:

Biophysical Journal

Year:

2015

Language:

english

File:

PDF, 43 KB

english, 2015

17

High-throughput computational screening of nanoporous adsorbents for CO 2 capture from natural gas

Braun, Efrem, Zurhelle, Alexander F., Thijssen, Wouter, Schnell, Sondre K., Lin, Li-Chiang, Kim, Jihan, Thompson, Joshua A., Smit, Berend

Journal:

Mol. Syst. Des. Eng.

Year:

2016

Language:

english

File:

PDF, 14.16 MB

english, 2016

18

Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

Herm, Zoey R., Swisher, Joseph A., Smit, Berend, Krishna, Rajamani, Long, Jeffrey R.

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

19

Molecular Simulation of the Vapor-Liquid Coexistence Curve of Methanol

van Leeuwen, Monica E., Smit, Berend

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 978 KB

english, 1995

20

Introduction to Carbon Capture and Sequestration || Membranes

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 3.41 MB

english, 2014

21

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

Smit, Berend, Maesen, Theo L. M.

Journal:

Chemical Reviews

Year:

2008

Language:

english

File:

PDF, 4.82 MB

english, 2008

22

Introduction to Carbon Capture and Sequestration || Chapter 1: Energy and Electricity

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 5.29 MB

english, 2014

23

Introduction to Carbon Capture and Sequestration || Introduction to Geological Sequestration

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 4.17 MB

english, 2014

24

[WORLD SCIENTIFIC Proceedings of the International School of Physics - LERICI, Villa Marigola (7 – 18 July 1997)] Classical and Quantum Dynamics in Condensed Phase Simulations - Some applications of the configurational-bias Monte Carlo technique

Language:

english

File:

PDF, 1.32 MB

english

25

Introduction to Carbon Capture and Sequestration || FRONT MATTER

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 6.21 MB

english, 2014

26

The Grand Challenges in Carbon Capture, Utilization, and Storage

Smit, Berend, Park, Ah-Hyung Alissa, Gadikota, Greeshma

Journal:

Frontiers in Energy Research

Year:

2014

Language:

english

File:

PDF, 427 KB

english, 2014

27

Membrane ectopeptidases targeted by human coronaviruses

Bosch, Berend Jan, Smits, Saskia L, Haagmans, Bart L

Journal:

Current Opinion in Virology

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

28

Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH 2 under Visible Light Irradiation

Kampouri, Stavroula, Nguyen, Tu N., Spodaryk, Mariana, Palgrave, Robert G., Züttel, Andreas, Smit, Berend, Stylianou, Kyriakos C.

Journal:

Advanced Functional Materials

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

29

Introduction to Carbon Capture and Sequestration || The Carbon Cycle

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 5.40 MB

english, 2014

30

Distinguishing metal-organic frameworks

Barthel, Senja, Alexandrov, Eugeny V., Proserpio, Davide M., Smit, Berend

Journal:

Crystal Growth & Design

Year:

2018

Language:

english

File:

PDF, 4.05 MB

english, 2018

31

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Witman, Matthew, Ling, Sanliang, Boyd, Peter, Barthel, Senja, Haranczyk, Maciej, Slater, Ben, Smit, Berend

Journal:

ACS Central Science

Year:

2018

Language:

english

File:

PDF, 3.70 MB

english, 2018

32

Introduction to Carbon Capture and Sequestration || Fluids and Rocks

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 9.06 MB

english, 2014

33

Generating carbon schwarzites via zeolite-templating

Braun, Efrem, Lee, Yongjin, Moosavi, Seyed Mohamad, Barthel, Senja, Mercado, Rocio, Baburin, Igor A., Proserpio, Davide M., Smit, Berend

Journal:

Proceedings of the National Academy of Sciences

Year:

2018

Language:

english

File:

PDF, 7.42 MB

english, 2018

34

Introduction to Carbon Capture and Sequestration || Credits

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 308 KB

english, 2014

35

Computational development of the nanoporous materials genome

Boyd, Peter G., Lee, Yongjin, Smit, Berend

Journal:

Nature Reviews Materials

Year:

2017

Language:

english

File:

PDF, 2.52 MB

english, 2017

36

A hybrid absorption–adsorption method to efficiently capture carbon

Liu, Huang, Liu, Bei, Lin, Li-Chiang, Chen, Guangjin, Wu, Yuqing, Wang, Jin, Gao, Xueteng, Lv, Yining, Pan, Yong, Zhang, Xiaoxin, Zhang, Xianren, Yang, Lanying, Sun, Changyu, Smit, Berend, Wang, Wench

Journal:

Nature Communications

Year:

2014

Language:

english

File:

PDF, 536 KB

english, 2014

37

Monte Carlo simulations in zeolites

Berend Smit, R. Krishna

Journal:

Current Opinion in Solid State & Materials Science

Year:

2001

Language:

english

File:

PDF, 202 KB

english, 2001

38

Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised

Merijn Schenk, Sofia Calero, Theo L. M. Maesen, Lucas L. van Benthem, Martijn G. Verbeek, Berend Smit

Journal:

Angewandte Chemie International Edition

Year:

2002

Language:

english

File:

PDF, 229 KB

english, 2002

39

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn 2 (dobpdc)

Forse, Alexander C., Gonzalez, Miguel I., Siegelman, Rebecca L., Witherspoon, Velencia J, Jawahery, Sudi, Mercado, Rocio, Milner, Phillip J, Martell, Jeffrey D., Smit, Berend, Blümich, Bernhard, Long,

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 64.41 MB

english, 2018

40

Carbon Dioxide Capture: Prospects for New Materials

Deanna M. D'Alessandro, Berend Smit, Jeffrey R. Long

Journal:

Angewandte Chemie International Edition

Year:

2010

Language:

english

File:

PDF, 1.60 MB

english, 2010

41

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Tranca, Diana C., Hansen, Niels, Swisher, Joseph A., Smit, Berend, Keil, Frerich J.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.68 MB

english, 2012

42

Theoretical Simulation of n-Alkane Cracking on Zeolites

Swisher, Joseph A., Hansen, Niels, Maesen, Theo, Keil, Frerich J., Smit, Berend, Bell, Alexis T.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 655 KB

english, 2010

43

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based MetalâOrganic Framework

Ortega-Guerrero, Andres, Fumanal, Maria, Capano, Gloria, Tavernelli, Ivano, Smit, Berend

Journal:

Chemistry of Materials

Year:

2020

File:

PDF, 14.68 MB

2020

44

Molecular Simulation Study of the Competitive Adsorption of H 2 O and CO 2 in Zeolite 13X

Joos, Lennart, Swisher, Joseph A., Smit, Berend

Journal:

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

45

In silico discovery of covalent organic frameworks for carbon capture

Deeg, Kathryn S, Damasceno Borges, Daiane, Ongari, Daniele, Rampal, Nakul, Talirz, Leopold, Yakutovich, Aliaksandr V., Huck, Johanna M., Smit, Berend

Journal:

ACS Applied Materials & Interfaces

Year:

2020

Language:

english

File:

PDF, 31.92 MB

english, 2020

46

Molecular simulations of fluid phase equilibria

Journal:

Fluid Phase Equilibria

Year:

1996

Language:

english

File:

PDF, 506 KB

english, 1996

47

Small scale membrane mechanics

Rangamani, Padmini, Benjamini, Ayelet, Agrawal, Ashutosh, Smit, Berend, Steigmann, David J., Oster, George

Journal:

Biomechanics and Modeling in Mechanobiology

Year:

2014

Language:

english

File:

PDF, 643 KB

english, 2014

48

Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited

Braun, Efrem, Moosavi, S. Mohamad, Smit, Berend

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 1.25 MB

english, 2018

49

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

Bauer, Gerald, Ongari, Daniele, Tiana, Davide, GÃ¤umann, Patrick, Rohrbach, Thomas, Pareras, Gerard, Tarik, Mohamed, Smit, Berend, Ranocchiari, Marco

Journal:

Nature Communications

Year:

2020

Language:

english

File:

PDF, 1.20 MB

english, 2020

50

Introduction to Carbon Capture and Sequestration || List of Symbols

Smit, Berend, Reimer, Jeffrey A, Oldenburg, Curtis M, Bourg, Ian C

Year:

2014

Language:

english

File:

PDF, 51 KB

english, 2014

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