A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

Carl Poree; Franziska Schoenebeck

doi:10.1021/acs.accounts.6b00606

A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

Carl Poree, Franziska Schoenebeck (Corresponding)

Chemistry - Teaching

RWTH Aachen University

Research output: Contribution to journal › Review article › peer-review

Abstract

Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.

Original language	English
Pages (from-to)	605-608
Number of pages	4
Journal	Accounts of Chemical Research
Volume	50
Issue number	3
DOIs	https://doi.org/10.1021/acs.accounts.6b00606
Publication status	Published - 21 Mar 2017

Keywords

Catalysis
Catalysts
De novo modeling
Ligands
Reactivity

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title = "A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?",

abstract = "Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.",

keywords = "Catalysis, Catalysts, De novo modeling, Ligands, Reactivity",

author = "Carl Poree and Franziska Schoenebeck",

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doi = "10.1021/acs.accounts.6b00606",

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T2 - Computational Catalyst Design: Feasible or Fiction?

AU - Poree, Carl

A2 - Schoenebeck, Franziska

PY - 2017/3/21

Y1 - 2017/3/21

N2 - Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.

AB - Efficient and selective catalysis lies at the heart of much of chemistry, enabling the synthesis of molecules and materials with enormous societal and technological impact. Modern in silico tools should allow us to develop new catalysts faster and better than ever before; this contribution discusses the feasibility and potential of computational catalyst design.

KW - Catalysis

KW - Catalysts

KW - De novo modeling

KW - Ligands

KW - Reactivity

U2 - 10.1021/acs.accounts.6b00606

DO - 10.1021/acs.accounts.6b00606

M3 - Review article

SN - 0001-4842

VL - 50

SP - 605

EP - 608

JO - Accounts of Chemical Research

JF - Accounts of Chemical Research

IS - 3

ER -

A Holy Grail in Chemistry: Computational Catalyst Design: Feasible or Fiction?

Abstract

Keywords

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