Publications by Shubhajit Das | EPFL Graph Search

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024

Search for high-mass exclusive diphoton production with tagged protons in proton-proton collisions at √s=13 TeV

Patrick Berger, Rakesh Chawla, Ian Smith, Jung Eung Park, Thomas Mountford, Matthias Finger, Matteo Galli, Maria Isabel Cordero Campana, Xiaoqiang Wang, Jian Zhao, James Gonzalo King, Mirko Kovac, Hua Zhang, Joo Yeon Kim, Jae-Woo Choi, Pedro Camilo de Oliveira e Silva, Young Min Kim, Myun Sik Kim, Gabriele Grosso, Qian Wang, Varun Sharma, Michele De Palma, Hyungjun Lee, Chia-Chun Chen, Siyuan Wang, Özdemir Can Kara, Shivom Sharma, Jian Wang, Yi Zhang, Bokyoung Kim, Rahul Kumar Gupta, Ling Zhou, Mithlesh Kumar, Chenyang Wang, Matthias Wolf, Chang-Hyun Park, Anna Mascellani, Yikai Yang, Zhenyu Wang, Seonwoo Lee, Wei-Hsiang Lin, , , , , , , , , , , , , , , , , , , , , , , , , , , ,

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das, Rubén Laplaza Solanas

Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

Amer Chemical Soc2024

Capturing Dichotomic Solvent Behavior in Solute−Solvent Reactions with Neural Network Potentials

Anne-Clémence Corminboeuf, Matthew Wodrich, Veronika Juraskova, Shubhajit Das, Frédéric Célerse

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the r ...

American Chemical Society (ACS)2024

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Hanna Hinrika Cramer

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

2023

Recent Advances in Group 14 and 15 Lewis Acids for Frustrated Lewis Pair Chemistry

Shubhajit Das

Frustrated Lewis pairs (FLP) which rely on the cooperative action of Lewis acids and Lewis bases, played a prominent role in the advancement of main-group catalysis. While the early days of FLP chemistry witnessed the dominance of boranes, there is a growi ...

WILEY-V C H VERLAG GMBH2022

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Anne-Clémence Corminboeuf, Jacob Terence Blaskovits, Shubhajit Das, Rubén Laplaza Solanas

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2

Paul Joseph Dyson, Anne-Clémence Corminboeuf, Shubhajit Das, Roland Christopher Turnell-Ritson

Despite recent progress in the chemistry of frustrated Lewis pairs (FLPs), direct FLP-catalyzed hydrogenation of CO2 remains elusive. From a near-infinite array of plausible Lewis pairs, it is challenging to identify individual combinations that are approp ...

Wiley-VCH Verlag GmbH2022

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Rubén Laplaza Solanas

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis. Once constructed, they can be used to estimate and predict the performance of a catalyst from one or more descriptor variables. The relevance and utility of these tools ...

2022

Uncovering the Activity of Alkaline Earth Metal Hydrogenation Catalysis Through Molecular Volcano Plots

Shubhajit Das

Recent advances in alkaline earth (Ae) metal hydrogenation catalysis have broadened the spectrum of potential catalysts to include candidates from the main group, providing a sustainable alternative to the commonly used transition metals. Although Ae-amide ...

2022

Assessing Tetrel-Based Neutral Frustrated Lewis Pairs for Catalytic Hydrogenation

Shubhajit Das

Frustrated Lewis pair (FLP) chemistry has gained significant attention in the past decade as the main group hydrogenation catalysts. The majority of the reported FLP catalysts utilize either boron-containing Lewis acids (LAs) or alternatively isolobal and ...

AMER CHEMICAL SOC2021

Delineating Conformation Control in the Photophysical Behaviour of a Molecular Donor-Acceptor-Donor Triad

Shubhajit Das

Mechanochromic luminescent materials, exhibiting a change in luminescence behavior under external stimuli have emerged as one of the promising candidates for upcoming efficient OLEDs. Recently mechanochromic luminescence was reported in a donor-acceptor-do ...

WILEY-V C H VERLAG GMBH2021

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Shubhajit Das

Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

AMER CHEMICAL SOC2021

Explaining the Advantageous Impact of Tertiary versus Secondary Nitrogen Center on the Activity of PNP-Pincer Co(I)-Complexes for Catalytic Hydrogenation of CO2

Shubhajit Das

Pincer ligated coordination complexes of base metals have shown remarkable catalytic activity for hydrogenation/dehydrogenation of CO2. The recently reported MeNCH2CH2(Pr-i(2))Co(I)PNP-pincer complex was shown to exhibit substantially higher catalytic ...

WILEY-V C H VERLAG GMBH2021

Trisubstituted geminal diazaalkene derived transient 1,2-carbodications

Shubhajit Das

The coulombic repulsion between two adjacent cation centres of 1,2-carbodications is known to decrease with pi- and/or n-donor substituents by a positive charge delocalization. Here we report the delocalization of the positive charge of transient 1,2-carbo ...

Royal Society of Chemistry2020

Facile One-Pot Assembly of Push-Pull Imines by a Selective C-F Substitution Process in Aryl Fluorides

Shubhajit Das

Herein, we report the synthesis of a series of push-pull imines by considering cyclic diamino substituent at the C-centre and fluoroaryl substituent at the N-centre. This has been achieved by a selective aromatic nucleophilic substitution of different fluo ...

WILEY-V C H VERLAG GMBH2020

Influence of N-heterocyclic carbenes (NHCs) on the hydrolysis of a diphosphene

Shubhajit Das

We report the influence of N-heterocyclic carbenes (NHCs) on the hydrolysis of a diphosphene TerP?PTer (1; Ter = 2,6-Mes(2)C(6)H(3); Mes = 2,4,6-Me3C6H2), a phosphorus-analogue of an alkene. The diphosphene 1 itself is completely inert towards water. Howev ...

ROYAL SOC CHEMISTRY2020

Insights into Reaction Intermediates to Predict Synthetic Pathways for Shape-Controlled Metal Nanocrystals

Anne-Clémence Corminboeuf, Raffaella Buonsanti, Anna Loiudice, Valeria Mantella, Pranit Srinivas Iyengar, Michal Stanislaw Strach, James Richard Pankhurst, Shubhajit Das

Understanding nucleation phenomena is crucial across all branches of physical and natural sciences. Colloidal nanocrystals are among the most versatile and tunable synthetic nanomaterials. While huge steps have been made in their synthetic development, syn ...

2019