Publications de Shubhajit Das | EPFL Graph Search

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

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

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

Matthias Finger, Qian Wang, Varun Sharma, Konstantin Androsov, Jan Steggemann, Ian Smith, Xin Chen, Rakesh Chawla, Michele De Palma, Matteo Galli

A search is presented for high-mass exclusive diphoton production via photon-photon fusion in proton-proton collisions at root s = 13 TeV in events where both protons survive the interaction. The analysis utilizes data corresponding to an integrated lumino ...

AMER PHYSICAL SOC2024

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

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

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

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

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

Matthew Wodrich, Anne-Clémence Corminboeuf, 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

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

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, Roland Christopher Turnell-Ritson, Shubhajit Das

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

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

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