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Related publications (30)

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

Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces

Alfonso Baldereschi, Michel Posternak

perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hy ...

ELSEVIER SCIENCE BV2019

Lewis acid catalyst-steered divergent synthesis of functionalized vicinal amino alcohols and pyrroles from tertiary enamides

Jieping Zhu, Shuo Tong

We report herein two Lewis acid catalyst-steered distinct reaction pathways of N-formylmethyl tertiary enamides. In the presence of a catalytic amount of AlCl3 and 4 angstrom molecular sieves, the stable N-formylmethyl tertiary enamides underwent sequentia ...

ROYAL SOC CHEMISTRY2018

Single-layer graphene membranes by crack-free transfer for gas mixture separation

Andreas Züttel, Duncan Thomas Lindsay Alexander, Emad Oveisi, Kumar Varoon Agrawal, Wen Luo, Mostapha Dakhchoune, Shiqi Huang, Guangwei He, Jing Zhao

The single-layer graphene film, when incorporated with molecular-sized pores, is predicted to be the ultimate membrane. However, the major bottlenecks have been the crack-free transfer of large-area graphene on a porous support, and the incorporation of mo ...

Nature Publishing Group2018

eQE: An open-source density functional embedding theory code for the condensed phase

Oliviero Andreussi

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...

Wiley2017

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Berend Smit, Peter George Boyd, Matthew David Witman, Sudabeh Jawahery

For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. In this work we aim to determine the optimal flexibility for the shape selective separation ...

2017

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Jérôme Waser, Kevin Sivula, Anne-Clémence Corminboeuf, Felipe Andres Saenz Padilla, Xavier Adrian Jeanbourquin, Ganna Gryn'ova, Yifan Li

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

Morphology stabilization strategies for small-molecule bulk heterojunction photovoltaics

Kevin Sivula, Liang Yao, Xavier Adrian Jeanbourquin, Simon Hänni, Arvindh Sekar, Emilie Aude Marie Ripaud, Muhammad Aiman Bin Rahmanudin Hamdan

The greater crystallinity of solution-processed small-molecule organic semiconductors, compared to their polymer counterparts, renders the bulk heterojunction (BHJ) more susceptible to phase separation under thermal stress, decreasing device performance. H ...

Royal Society of Chemistry2017

Comparison of liquid hot water (LHW) and high boiling alcohol/water (HBAW) pretreatments for improving enzymatic saccharification of cellulose in bamboo

Li Chen, Li Shuai, Jing Liu, Meng Li, Yubo Zhao

Liquid hot water (LHW) and high-boiling point alcohol/water (HBAW) pretreatments were compared to improve enzymatic saccharification of cellulose in moso bamboo. When pretreatments were conducted at 200 degrees C for 40 min, HBAW (20% (v/v) 1,4- butanediol ...

Elsevier Science Bv2017

Alkali uptake in calcium alumina silicate hydrate (C-A-S-H)

Karen Scrivener, Barbara Lothenbach, Émilie Michèle L'Hôpital

Uptake of the alkalis K and Na by calcium silicate hydrate (C-S-H) and calcium alumina silicate hydrate (C-A-S-H) of molar Ca/Si ratios = 0.6 to 1.6 and molar Al/Si ratio = 0 or 0.05 has been studied at 20 degrees C. Alkalis are thought to be bound in the ...

Pergamon-Elsevier Science Ltd2016

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