49 Works

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials (Data Download)

Berend Smit, Sanliang Ling, Maciej Haranczyk, Matthew Witman, Sudi Jawahery, Peter G. Boyd & Ben Slater

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Rocio Mercado, Leopold Talirz, Maciej Haranczyk, Aliaksandr V. Yakutovich, Berend Smit & Rueih-Sheng Fu

Toward GW Calculations on Thousands of Atoms

Jan Wilhelm, Dorothea Golze, Leopold Talirz, Carlo Antonio Pignedoli & Jürg Hutter

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Thibault Sohier, Philippe Schwaller, Davide Campi, Andrea Cepellotti, Giovanni Pizzi, Marco Gibertini, Nicolas Mounet, Andrius Merkys, Nicola Marzari, Antimo Marrazzo & Ivano E. Castelli

Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials

Peter G. Boyd, Daniele Ongari, Seda Keskin, Amber K. Mace, Ozge Kadioglu & Berend Smit

Machine learning meets volcano plots: Computational discovery of cross-coupling catalysts

Clémence Corminboeuf, Stefan Niklaus Heinen, O. Anatole Von Lilienfeld, Benjamin Meyer & Boodsarin Sawatlon

A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy and efficiency (Version 1.0, data download)

Nicolas Mounet, Nicola Marzari, Gianluca Prandini, Antimo Marrazzo & Ivano E. Castelli

Mapping uncharted territory in ice from zeolite networks to ice structures

Richard J. Needs, Edgar A. Engel, Michele Ceriotti, Andrea Anelli & Chris J. Pickard

Generating carbon schwarzites via zeolite-templating

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

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

Lev Sarkisov, Peter G. Boyd, Seyed Mohamad Moosavi & Berend Smit

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

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

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Maciej Haranczyk, Aliaksandr V. Yakutovich, Rocio Mercado, Leopold Talirz, Berend Smit & Rueih-Sheng Fu

Few layer 2D pnictogens catalyze the alkylation of soft nucleophiles with esters.

Florian Maier, José Alejandro Vidal–Moya, Gonzalo Abellán, Antonio Leyva–Pérez, Maria Varela, Hans-Peter Steinrück, Frank Hauke, Sunghwan Shin, Miguel Ángel Rivero–Crespo, Stefan Wild, Bettina S. J. Heller, Andreas Hirsch, Antonio Doménech–Carbó & Vicent Lloret

Capturing chemical intuition in synthesis of metal-organic frameworks

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

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials (Data Download)

Berend Smit, Matthew Witman, Daniele Ongari, Senja Barthel, Peter G. Boyd & Maciej Haranczyk

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds (Data download)

Thibault Sohier, Philippe Schwaller, Davide Campi, Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Nicolas Mounet, Andrius Merkys, Andrea Cepellotti, Ivano E. Castelli & Antimo Marrazzo

Capturing chemical intuition in synthesis of metal-organic frameworks

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

A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.1, data download)

Gianluca Prandini, Nicolas Mounet, Antimo Marrazzo, Nicola Marzari & Ivano E. Castelli

Synthesis of Metal-Organic Frameworks: capturing chemical intuition

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

Registration Year

  • 2017
    7
  • 2018
    23
  • 2019
    19

Resource Types

  • Dataset
    49