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

被引：107

作者：

Poree, Carl ^{[1
]}

Schoenebeck, Franziska ^{[1
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Organ Chem, Landoltweg 1, D-52074 Aachen, Germany

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2017年 / 50卷 / 03期

关键词：

PREDICTION;

D O I：

10.1021/acs.accounts.6b00606

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：605 / 608

页数：4

共 50 条

[41] Computational chemistry for green design in chemistry and pharmacy: Building awareness in the classroom
Mammino, Liliana
SUSTAINABLE CHEMISTRY AND PHARMACY, 2020, 18
[42] Computational-based catalyst design for thermochemical transformations
Mpourmpakis, Giannis
Vlachos, Dionisios G.
MRS BULLETIN, 2011, 36 (03) : 211 - 215
[43] Computational-based catalyst design for thermochemical transformations
Giannis Mpourmpakis
Dionisios G. Vlachos
MRS Bulletin, 2011, 36 : 211 - 215
[44] Computational Catalyst Design for Dry Reforming of Methane: A Review
Yoon, Yeongjun
You, Hyo Min
Kim, Hyung Jun
Curnan, Matthew T.
Kim, Kyeounghak
Han, Jeong Woo
ENERGY & FUELS, 2022, 36 (17) : 9844 - 9865
[45] Noncovalent Interactions in Organocatalysis and the Prospect of Computational Catalyst Design
Wheeler, Steven E.
Seguin, Trevor J.
Guan, Yanfei
Doney, Analise C.
ACCOUNTS OF CHEMICAL RESEARCH, 2016, 49 (05) : 1061 - 1069
[46] COMPUTATIONAL CHEMISTRY AND THE DESIGN OF NEW MATERIALS FOR XEROGRAPHIC APPLICATIONS
KAVASSALIS, TA
KAZMAIER, PM
BAREMAN, JP
SUNDARARAJAN, PR
WRIGHT, JD
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 1995, 34 (12) : 4174 - 4184
[47] Computational Chemistry Applied to Materials Design - Contact Lenses
Comput Polym Sci, 4 (147):
[48] Combinatorial computational chemistry approach to the design of deNOx catalysts
Yajima, K
Ueda, Y
Tsuruya, H
Kanougi, T
Oumi, Y
Ammal, SSC
Takami, S
Kubo, M
Miyamoto, A
APPLIED CATALYSIS A-GENERAL, 2000, 194 : 183 - 191
[49] Computational chemistry and its use for process design.
Dixon, DA
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 217 : U653 - U653
[50] Rational design of dental materials using computational chemistry
Holder, AJ
Kilway, KV
DENTAL MATERIALS, 2005, 21 (01) : 47 - 55

← 1 2 3 4 5 →