Publications by authors named "Daniel Bim"

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Nucleophilic aromatic substitutions enable diversity-oriented synthesis of heterocyclic atropisomers via non-atropisomeric intermediates.
Michal Šimek, Paritosh Dey, Vilém Blahout, Krishanu Mondal, Jeanne Ernenwein

Nat Commun· May 2025

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Methods for Theoretical Treatment of Local Fields in Proteins and Enzymes.
Mark E Eberhart, Anastassia N Alexandrova, Pujan Ajmera, Daniel Bím, Shobhit S Chaturvedi

Chem Rev· April 2025

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Toward liquid cell quantum sensing: Ytterbium complexes with ultranarrow absorption.
Ashley J Shin, Changling Zhao, Yi Shen, Claire E Dickerson, Barry Li

Science· August 2024

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Mechanisms of Photoredox Catalysis Featuring Nickel-Bipyridine Complexes.
David A Cagan, Daniel Bím, Nathanael P Kazmierczak, Ryan G Hadt

ACS Catal· June 2024

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Light Activation and Photophysics of a Structurally Constrained Nickel(II)-Bipyridine Aryl Halide Complex.
Daniel Bím, Kaitlin M Luedecke, David A Cagan, Ryan G Hadt

Inorg Chem· March 2024

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From random to rational: improving enzyme design through electric fields, second coordination sphere interactions, and conformational dynamics.
Shobhit S Chaturvedi, Daniel Bím, Christo Z Christov, Anastassia N Alexandrova

Chem Sci· October 2023

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Electronic Structures of Nickel(II)-Bis(indanyloxazoline)-dihalide Catalysts: Understanding Ligand Field Contributions That Promote C(sp)-C(sp) Cross-Coupling.
Brendon J McNicholas, Z Jaron Tong, Daniel Bím, Raymond F Turro, Nathanael P Kazmierczak

Inorg Chem· August 2023

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Electrochemical Carbon Dioxide Capture and Concentration.
Alessandra M Zito, Lauren E Clarke, Jeffrey M Barlow, Daniel Bím, Zisheng Zhang

Chem Rev· July 2023

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Photogenerated Ni(I)-Bipyridine Halide Complexes: Structure-Function Relationships for Competitive C(sp)-Cl Oxidative Addition and Dimerization Reactivity Pathways.
David A Cagan, Daniel Bím, Brendon J McNicholas, Nathanael P Kazmierczak, Paul H Oyala

Inorg Chem· June 2023

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Molecular design of redox carriers for electrochemical CO capture and concentration.
Jeffrey M Barlow, Lauren E Clarke, Zisheng Zhang, Daniel Bím, Katelyn M Ripley

Chem Soc Rev· October 2022

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Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel-Bipyridine Photoredox Catalysts.
David A Cagan, Daniel Bím, Breno Silva, Nathanael P Kazmierczak, Brendon J McNicholas

J Am Chem Soc· April 2022

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Understanding desaturation/hydroxylation activity of castor stearoyl Δ-Desaturase through rational mutagenesis.
Michal Tupec, Martin Culka, Aleš Machara, Stanislav Macháček, Daniel Bím

Comput Struct Biotechnol J· March 2022

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Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II.
Daniel Bím, Michal Navrátil, Ondrej Gutten, Jan Konvalinka, Zsófia Kutil

J Phys Chem B· January 2022

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Electrostatic regulation of blue copper sites.
Daniel Bím, Anastassia N Alexandrova

Chem Sci· September 2021

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Local Electric Fields as a Natural Switch of Heme-Iron Protein Reactivity.
Daniel Bím, Anastassia N Alexandrova

ACS Catal· June 2021

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From Synthetic to Biological Fe S Complexes: Redox Properties Correlated to Function of Radical S-Adenosylmethionine Enzymes.
Daniel Bím, Santiago Alonso-Gil, Martin Srnec

Chempluschem· November 2020

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Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ-Desaturase.
Daniel Bím, Jakub Chalupský, Martin Culka, Edward I Solomon, Lubomír Rulíšek

J Am Chem Soc· June 2020

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Reactive mode composition factor analysis of transition states: the case of coupled electron-proton transfers.
Mauricio Maldonado-Domínguez, Daniel Bím, Radek Fučík, Roman Čurík, Martin Srnec

Phys Chem Chem Phys· December 2019

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Preparation of (Pentafluorosulfanyl)benzenes by Direct Fluorination of Diaryldisulfides: Synthetic Approach and Mechanistic Aspects.
Javier Ajenjo, Blanka Klepetářová, Martin Greenhall, Daniel Bím, Martin Culka

Chemistry· August 2019

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Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors.
Cyril Barinka, Zora Novakova, Niyada Hin, Daniel Bím, Dana V Ferraris

Bioorg Med Chem· January 2019

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Beyond the classical thermodynamic contributions to hydrogen atom abstraction reactivity.
Daniel Bím, Mauricio Maldonado-Domínguez, Lubomír Rulíšek, Martin Srnec

Proc Natl Acad Sci U S A· October 2018

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Near-UV Water Splitting by Cu, Ni, and Co Complexes in the Gas Phase.
Andy Dang, Christopher J Shaffer, Daniel Bím, John Lawler, Michael Lesslie

J Phys Chem A· March 2018

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Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
Jan Řezáč, Daniel Bím, Ondrej Gutten, Lubomír Rulíšek

J Chem Theory Comput· March 2018

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Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
Ondrej Gutten, Daniel Bím, Jan Řezáč, Lubomír Rulíšek

J Chem Inf Model· January 2018

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Radical Reactions Affecting Polar Groups in Threonine Peptide Ions.
Huong T H Nguyen, Prokopis C Andrikopoulos, Daniel Bím, Lubomír Rulíšek, Andy Dang

J Phys Chem B· July 2017

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