Seyedmohamad Moosavi

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Related publications (32)

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

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

By combining metal nodes with organic linkers we can potentially synthesize millions of possible metal–organic frameworks (MOFs). The fact that we have so many materials opens many exciting avenues but also create new challenges. We simply have too many ma ...

2020

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari

A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous descr ...

2020

Understanding the diversity of the metal-organic framework ecosystem

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka, Peter George Boyd, Yongjin Lee

Millions of distinct metal-organic frameworks (MOFs) can be made by combining metal nodes and organic linkers. At present, over 90,000 MOFs have been synthesized and over 500,000 predicted. This raises the question whether a new experimental or predicted s ...

Nature Research2020

The Role of Machine Learning in the Understanding and Design of Materials

Berend Smit, Seyedmohamad Moosavi, Kevin Maik Jablonka

Developing algorithmic approaches for the rational design and discovery of materials can enable us to systematically find novel materials, which can have huge technological and social impact. However, such rational design requires a holistic perspective ov ...

2020

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

Seyedmohamad Moosavi

Metal-organic framework (MOFs) and related nanoporous materials have emerged as promising candidates for a variety of applications, such as gas separation and storage, catalysis, sensing, etc. Their building block structure allows us to generate a huge num ...

EPFL2020

Geometric landscapes for material discovery within energy–structure–function maps

Berend Smit, Seyedmohamad Moosavi, Henglu Xu

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

2020

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

Mohammad Khaja Nazeeruddin, Berend Smit, Wendy Lee Queen, Emad Oveisi, Aron Joel Huckaba, Seyedmohamad Moosavi, Shuliang Yang, Li Peng, Mehrdad Asgari, Sudabeh Jawahery

High internal surface areas, an asset that is highly sought after in material design, has brought metal-organic frameworks (MOFs) to the forefront of materials research. In fact, a major focus in the field is on creating innovative ways to maximize MOF sur ...

2019

Capturing chemical intuition in synthesis of metal-organic frameworks

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Arunraj Chidambaram, Christoph Leopold Talirz

Nature Research2019

Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework

Berend Smit, Kyriakos Stylianou, Seyedmohamad Moosavi, Andrzej Gladysiak

A lanthanide-based metal-organic framework (MOF) named SION-2 displays strong and tuneable uniaxial negative thermal expansion (NTE). The coefficient of thermal expansion alpha(1) reaches -153(6) MK-1 between 100 and 340 K, which is the highest value repor ...

2019

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

Berend Smit, Seyedmohamad Moosavi, Matthew David Witman, Sudabeh Jawahery, Nakul Rampal

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

2019

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Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari

2020