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Yumiao Ma

BSJ Institute

About

In 2019, Ma had a rupture with Tsinghua University, and decided to use BSJ Institute as the corresponding address for Ma’s publications. The aim of BSJ Institute is to provide the possibility for Ma to conduct completely free and non-utilitarian research. The philosophy of BSJ Institute is “Numbers and Insights, Love and Freedom”.

Interests

  • Computational Chemistry
  • Explicit Solvation and Dynamical Effect
  • Physical Organic Chemistry

Projects

Addition Coupled Electron Transfer (ACET)

Novel elementary steps.

Computational Physical Organic Chemistry

To understand, and to design.

Explicit Solvation and Dynamical Effect

A new dimension for understanding chemical reactions.

Mechanistic Research

Exploring chemical reactions using computational methods.

Softwares & Programs

KirariNto： a Python Package for Excited State Tracking during Geometry Optimization, through NTO Overlap Method
Jan 13, 2024 12:00 AM
KTTK: A Python tool to build initial guess from fragments for Gaussian
Dec 5, 2022 12:00 AM
KST48: A Powerful Tool for MECP locating
Jan 1, 2022 12:00 AM

Publications

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

This is Silver.
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Ambimodal Addition-Coupled Electron Transfer Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

Brand new chemistry in old reactions.
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Mechanistic Basis for Oxoammonium Salt-Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations and Experiments

Revisiting an old mechanism.
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Unveiling the Origin of Chemoselectivity of Bismacycles-Mediated C─H Arylation of Phenols: From Mechanism Concept to New Coupling Design

Ball’s Bismuth versus Barton’s Bismuth
Yumiao Ma, Aqeel A. Hussein
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The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET

ACET is ubiquitous!
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Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer

Can pericyclic reaction couple with ET?
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A Mechanistic Study on Gold(I)-Catalyzed Cyclization of Propargylic Amide: Revealing the Impact of Expanded-Ring N-Heterocyclic Carbenes

The role of expanded ring NHC
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Predominance of the Second Cycle in the Homogeneous Os-Catalyzed Dihydroxylation: Nature of Os(VI)→Os(VIII) Reoxidation and Unprecedented Roles for the Amine-N-Oxide

Revisiting an old reaction
Aqeel Hussein, Yumiao Ma, Gamal A. I. Moustafa
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Addition Coupled Electron Transfer (ACET) and Addition Coupled Proton Coupled Electron Transfer (ACPCET)

Go beyond PCET
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Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey

An old mystery
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Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Significantly accelerating the barrier of a cross coupling reaction by simple ligand design.
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Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions†

The Partner Strategy: tuning the catalytic behavior with an additive that reversibly binds the ligand during the catalytic cycle.
Yumiao Ma, Aqeel A. Hussein
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Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2: A Computational Research

Teaching NHCs with new reactivities: generation of ylide from aldehyde & generation of carbon monoxide from carbon dioxide.
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Hypervalent Iodine‐Mediated Styrene Hetero‐ and Homodimerization Initiation Proceeds with Two‐Electron Reductive Cleavage

Rather than sequential single‐electron transfer, the alkene dimerization catalyzed by a hypervalent iodine reagent is initialized by a …
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The Decisive Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?

Does the phenomenon suggested by Thomas Cundari et al really exist?
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On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds

A benchmark study on density functionals for open shell transition metal complexes.
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Toward Thermodynamically Stable Triplet Carbenes

Some candidates for thermodynamically stable triplet carbenes were designed using DFT calculations.
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Solvent Molecules Play a Role in an SNAr Reaction

Only with 62 explicit DMSO molecules can one explain the experimental observations in an SNAr reaction, although DMSO is not directly …
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Computation Revealed Mechanistic Complexity of Low-Valent Cobalt-Catalyzed Markovnikov Hydrosilylation

We ultilized DFT calculations to find out the true active catalyst in the in-situ reduced Co-catalyzed hydrosilylation reaction, and …
PDF Project DOI

More than Science

Notes on Western Africa: A Record of Travels in West African Countries

It is compiled from the author’s notes taken during their travels across five West African nations (Ghana, Togo, Benin, Burkina …
Feb 28, 2024 1 min read

《论布基纳法索的革命》中文翻译版

这是Thomas Sankara Speaks: The Burkina Faso Revolution, 1983–87一书（《论布基纳法索的革命》）的中文译本，持续更新中。本书收录了桑卡拉在1983到1987年间的演
Feb 28, 2024 1 min read

F. A. I.: A tale of solitary yet resilient young girls adrift in folded time

F. A. I. is a fiction novel whose principal characters are named after the functionals of computational chemistry. It tells a story …
Apr 1, 2018 1 min read

Popular Topics

ACET Computational Chemistry Computational Physical Organic Chemistry Computational Synthesis Methodology Dynamical Effect Explicit Solvation Mechanistic Research Molecular Design Physical Organic Chemistry

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