The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms

Stephanie A. Grimmel and Markus Reiher

Faraday Discuss., 2019, 220, 443
DOI: 10.1039/C9FD00061E

Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research

Maylis Orio and Dimitrios A. Pantazis

Chem. Commun., 2021, 57, 3952
DOI: 10.1039/D1CC00705J

Switch chemistry at cryogenic conditions: quantum tunnelling under electric fields

Omer Kirshenboim, Alexander Frenklah and Sebastian Kozuch

Chem. Sci., 2021, 12, 3179
DOI: 10.1039/D0SC06295B

Electromagnetic bioeffects: a multiscale molecular simulation perspective

Benjamin B. Noble, Nevena Todorova and Irene Yarovsky

Phys. Chem. Chem. Phys., 2022, 24, 6327
DOI: 10.1039/D1CP05510K

Structure and reactivity/selectivity control by oriented-external electric fields

Sason Shaik, Rajeev Ramanan, David Danovich and Debasish Mandal

Chem. Soc. Rev., 2018, 47, 5125
DOI: 10.1039/C8CS00354H

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Konstantinos D. Vogiatzis, Mikhail V. Polynski, Justin K. Kirkland, Jacob Townsend, Ali Hashemi, Chong Liu and Evgeny A. Pidko

Chem. Rev., 2019, 119, 2453
DOI: 10.1021/acs.chemrev.8b00361

Catalytic Effects of Ammonium and Sulfonium Salts and External Electric Fields on Aza-Diels–Alder Reactions

Cyndi Qixin He, Ching Ching Lam, Peiyuan Yu, Zhihui Song, Maggie Chen, Yu-hong Lam, Shuming Chen and K. N. Houk

J. Org. Chem., 2020, 85, 2618
DOI: 10.1021/acs.joc.9b03446

Energetics for Proton Reduction in FeFe Hydrogenase

Per E. M. Siegbahn and Rong-Zhen Liao

J. Phys. Chem. A, 2020, 124, 10540
DOI: 10.1021/acs.jpca.0c08705

Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold–Thiolate Linkers Innocent?

Rajeev Ramanan, David Danovich, Debasish Mandal and Sason Shaik

J. Am. Chem. Soc., 2018, 140, 4354
DOI: 10.1021/jacs.8b00192

Chemie

Nachr Chem, 2013, 61, 998
DOI: 10.1002/nadc.201390348

Manipulation of Diatomic Molecules with Oriented External Electric Fields: Linear Correlations in Atomic Properties Lead to Nonlinear Molecular Responses

Shahin Sowlati-Hashjin, Mikko Karttunen and Chérif F. Matta

J. Phys. Chem. A, 2020, 124, 4720
DOI: 10.1021/acs.jpca.0c02569

Toward Functional Type III [Fe]‐Hydrogenase Biomimics for H2 Activation: Insights from Computation

Kevin A. Murray, Matthew D. Wodrich, Xile Hu and Clémence Corminboeuf

Chemistry A European J, 2015, 21, 3987
DOI: 10.1002/chem.201405619

OEEF-Driven Intramolecular Self-Redox of Superalkali Rb3BeB6Be′Rb′3: A High-Performance Candidate for NLO Molecular Switch

Jia-Mei Zeng, Qin Liu, Jing-Yi Zhao, Rui Deng, Yin-Feng Wang, Jiangen Huang and Zhi-Ru Li

ACS Omega, 2023, 8, 30612
DOI: 10.1021/acsomega.3c04248

A graphene flake under external electric fields reconstructed from field-perturbed kernels

Lulu Huang, Lou Massa and Chérif F. Matta

Carbon, 2014, 76, 310
DOI: 10.1016/j.carbon.2014.04.082

Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels–Alder Reactions: Importance of the Molecular Dipole Moment

Zhanfeng Wang, David Danovich, Rajeev Ramanan and Sason Shaik

J. Am. Chem. Soc., 2018, 140, 13350
DOI: 10.1021/jacs.8b08233

External electric field effects on chemical structure and reactivity

Thijs Stuyver, David Danovich, Jyothish Joy and Sason Shaik

WIREs Comput Mol Sci, 2020, 10
DOI: 10.1002/wcms.1438

How Oriented External Electric Fields Modulate Reactivity

Song Yu, Pascal Vermeeren, Trevor A. Hamlin and F. Matthias Bickelhaupt

Chemistry A European J, 2021, 27, 5683
DOI: 10.1002/chem.202004906

MetREx: A protein design approach for the exploration of sequence‐reactivity relationships in metalloenzymes

Martin T. Stiebritz

J Comput Chem, 2015, 36, 553
DOI: 10.1002/jcc.23831