Meng Zhang, Jing Wei Zhao, Hongfang Yang, Ping Liu, Yuxiang Bu

The Journal of Physical Chemistry B

DOI

2012

Physical Chemistry Chemical Physics

DOI

2011

李吉来，耿彩云，步宇翔，张亮，张来斌，黄旭日，孙家锺

《化学学报》

2009

李平，王卫华，毕思玮，宋蕊，步宇翔

《中国科学:化学》

2008

Structure and property of glycine’s derivatives bound by multications (H+, Li+, and Na+): A theoretical study

Hongqi Ai, Yuxiang Bu, Keli Han

The Journal of Chemical Physics

DOI

2002

Structures and Bonding Character of Ge···CO Weakly Bonding Complexes

Yuxiang Bu, Zhaohua Cao

The Journal of Physical Chemistry B

DOI

2001

黄金规则用于N3-+ N3体系电子转移的研究

艾洪奇，步宇翔

《物理化学学报》

2001

氮的三原子化合物的从头算及密度泛函研究

艾洪奇，步宇翔

Chinese Journal of Chemical Physics

2001

Co2+OH2/Co3+OH2电子转移反应性的理论研究

步宇翔，陈志达，黎乐民

《中国科学:化学》

2001

张冬菊，胡海泉，刘永军，步宇翔，刘成卜

《物理化学学报》

2000

溶液中电子自交换反应偶合矩阵元的直接计算

李淑范，步宇翔

《曲阜师范大学学报(自然科学版)》

2000

An effective scheme for selecting basis sets forab initio calculations

Ruiqin Q. Zhang, Jianhua Huang, Yuxiang Bu, Keli Han, Shuit‐Tong Lee, Guo‐Zhong He

Science China Chemistry

DOI

2000

Chinese Journal of Chemistry

DOI

1998

气相双原子分子自交换电子转移过程中重组能与活化能的相关分析

步宇翔，杨本会，徐富清，丁世良

Journal of Molecular Science

1998

Direct evaluation of the electron transfer integral for self-exchange reactions in solution

Yuxiang Bu, Yixuan Wang, Fuqing Xu, Conghao Deng

Journal of Molecular Structure THEOCHEM

DOI

1998

Structure and property study of the O2 + O2− electron transfer system

Yuxiang Bu, Yixuan Wang, Haitao Sun, Conghao Deng

Journal of Molecular Structure THEOCHEM

DOI

1997

步宇翔，王志中

《吉林大学学报(理学版)》

精选作品

期刊论文

Dual Machine-Learning Prediction of Excited-State Energetics from Ground-State Descriptors and Its Implication on Intramolecular Singlet Fission in Dimeric Chromophores

Emergent Supermonomer Directs Spatially Separated Triplet Pair Generation in Dynamic Oligomers

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules

Water Radiolysis Enables CO 2 ‐Activated Radical Recycling of Spent Lithium‐Ion Cathodes

Enhanced Conductivity In Multi-Copper-Mediated Thieno-Expanded and Sulfur-Substituted Purine Base Pairs

3PMDI-Based Supramolecular Clusters Dynamically Formed in Liquid Lithium-Solvated Electron Solutions: Clarifying the Voltage-Determining Role

Ligand‐Free All‐Metal Super‐Chalcogens Stabilized by Jellium‐Guided Charge Engineering in Group 13 Zintl Superlattices

Efficient Ammonia Synthesis on Electride-Supported Single-Atom Sc Catalysts through Electron-Buffered N2 Activation and Subsurface-Hydrogen-Assisted Hydrogenation

Harnessing the charge-transfer-to-solvent state of aqueous triiodide: A strategy to mitigate I2 trapping and enhance hydrated electron yield

Orbital Topology Overcomes Energetic Constraints: Conjugation Expansion Breaks the Inverse Relationship between SOMO Splitting and Spin Coupling for Giant Ferromagnetic Coupling in Organic Diradicals

Radical–Radical Interactions among Reduced Uracil Bases, Including Uracil Anion Radical and Hydrogenated Uracil Radical

Excess Electron-Driven p-π Backdonation Enables Boron Single-Atom Catalysis for Nitrogen Reduction in Fluorinated Fullerene Nanoreactors

Polyene Bond Resonances Drive Intramolecular Singlet Fission in Diphenylhexatriene Dimers

Cross-plane magnetic coupling in carbon-based diradicals with one-electron σ-bond regulated by conjugative substituent engineering

Synergistic dual steric-electronic effects of bay-substituents on singlet fission in perylene diimide derivatives

Rubrene at 100: structural, environmental, and interfacial control of singlet fission in organic semiconductors

Effective Ammonia Production from Nitrogen and Water under Ambient Conditions through Proton-Coupled In Situ Radiolytic Electron Transfer

Metastable π‐Lithium Supermolecule Entities Govern Voltage in Electron‐Rich Electrolytes: Orbital Energetics as Predictive Voltage Descriptors

Watching Vibrations Steer Electrons: Ultrafast Vibration-Induced Absorption Switching through Real-Time Orbital Modulation in a Confined Quantum System

Magnetic Regulation in Negatively Charged Hydrogen Vacancy Defect Nanodiamond Driven by Intrinsic H-Mobility and External Electric Field

Structural Dynamic Impact of Chromophores on Singlet Fission

Redox-Driven Magnetic Regulation in a Series of Couplers in Bridged Nitroxide Diradicals

Under‐strain Synergistic Oscillatory Twisting Manipulates the Bifunction in Rubrene Crystal

Electric field manipulated magnetic spin coupling properties in lithium-trapped nitrogen-vacancy nanodiamonds

Fluxional Doping-Si Manipulates Spin Coupling Characteristics in Silicon-Vacancy Defect Nanodiamond

Helium roaming in excess electrons in C60F60 as dynamic quasi-Matryoshka dolls

Cover Feature: Clathrate Hydrates as a Kind of Promising Ice Nanoreactors (Chem. Eur. J. 54/2024)

Synergetic Confinement and Electron-Catalysis Boost N2 Hydrogenation in C70F70 Nanoreactor: A Theoretical Investigation

Beyond Shell-Filling: Strong Enhancement of Electron Affinity of Metal Clusters through a Noninvasive Oriented External Electric Field

Clathrate Hydrates as a Kind of Promising Ice Nanoreactors

A mechanistic study reveals the roles of the ligand and substrate in the Pd-catalyzed C–H bond hydroxylation of a carboxylic acid with molecular oxygen

Solvent field regulated superhalogen in pure and doped gold cluster anions

Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings

Enhanced J-Couplings through Specially Solvated Electron in Perfluoro-[n]Prismanes and [n]Asteranes

Modulating electron distributions by integrating ligands with metal molecules in THF

Hydrogen-Bonding-Assisted Substituent Engineering for Modulating Magnetic Spin Couplings and Switching in m-Phenylene Nitroxide Diradicals

Redox-Regulated Magnetic Conversions between Ferro- and Antiferromagnetism in Organic Nitroxide Diradicals

Competitive Hydration Versus Migration of Pre‐hydrated Electrons for CO2 Reduction in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulation

Multifunctional Roles of Clathrate Hydrate Nanoreactors for CO2 Reduction

A Ground-State Dual-Descriptor Strategy for Screening Efficient Singlet Fission Systems

Indirect Nuclear Spin‐Spin Exchange Coupling through Solvated Electron in Small Sizes of Cyclic and Cage‐Shaped Perfluoroalkanes

Hydrated electrons as nodes in porous clathrate hydrates

Electron Presolvation in Tetrahydrofuran-Incorporated Supramolecular Sodium Entities

Electron-Coupled Proton Transfer Governed Magnetic Spin Couplings and Switching in Defect Nano Silicon Carbide

Dynamic cooperativity of chromophores in promoting singlet fission in perylenediimide crystals

How hexafluoroisopropanol solvent promotes Diels–Alder cycloadditions: ab initio metadynamics simulations

Proton-transfer regulated magnetic coupling characteristics in Blatter-based diradicals

Hydrogen-migration governed dynamic magnetic coupling characteristics in nitrogen-vacancy-hydrogen nanodiamonds

Conjugated coupler curvature enhances magnetic spin coupling in π-diradicals

Magnetic coupling modulation in meta -nitroxide-functionalized isoalloxazine magnets with redox-active units as efficient side-modulators

Ab Initio Metadynamics Simulations of Hexafluoroisopropanol Solvent Effects: Synergistic Role of Solvent H‐Bonding Networks and Solvent‐Solute C−H/π Interactions

Intramolecular Proton Transfer Modulation of Magnetic Spin Coupling Interaction in Photochromic Azobenzene Derivatives with an Ortho-Site Hydroxyl as a Modulator

Endohedral σ-Diradical Nitrogen-Vacancy Diamond Nanoclusters with a Confined Magnetic Space and Strong Electronic Spin Couplings

Dual External Field-Engineered Hyperhalogen

Unique Solvated Electron State and Its Remarkable Enhancement Effect on Internuclear J-Couplings in Fluorocarbon Cage Electron Clathrates

Intriguing strain-governed magnetic phase transitions in 2D vanadium porphyrin sheets

Modulation of proton-coupled electron transfer reactions in lysine-containing alpha-helixes: alpha-helixes promoting long-range electron transfer

Magnetic couplings and applied electric field regulation in diradical SiC defect diamond-like nanoclusters

Enhancing magnetic coupling through protonation of benzylideneaniline-bridged diradicals and comparison with stilbene- and azobenzene-based diradicals

内嵌金属碳氮化物团簇富勒烯的稳定性与生成机理

液态甲胺中双稳态溶剂化双电子：神秘的自旋交叉动力学及双电子交换（英文）

复杂体系溶剂化电子的研究进展

环丁烷嘧啶二聚体电子催化修复的分子动力学模拟探索（英文）

Molecular Dynamics Characterization of Dielectron Hydration in Liquid Water with Unique Double Proton Transfers

Molecular dynamics insights into electron-catalyzed dissociation repair of cyclobutane pyrimidine dimer

Regulating Work Function of [Ca24Al28O64]4+:4e– Electrides Via Changing Solvated Electron Characters

General Dual-Switched Dynamic Singlet Fission Channels in Solvents Governed Jointly by Chromophore Structural Dynamics and Solvent Impact: Singlet Prefission Energetics Analyses

Electric field controlled uphill electron migration along α-helical oligopeptides

Hydroxide-Enhanced Superexchange Magnetic Couplings in Ionic Clathrate Hydrates

Intriguing Radical–Radical Interactions in Doubly Reduced Dimers: Cytosine Anion Radical versus Hydrogenated Cytosine Radical

Magnetic Dioxygen Clathrate Hydrates: A Type of Promising Building Blocks for Icy Crystalline Materials

Proton-Transfer-Regulated Magnetic Spin Couplings in Nitroxide-Functionalized Porphycene Diradicaloids

Nonlinear Migration Dynamics of Excess Electrons along Linear Oligopeptides Controlled by an Applied Electric Field

Rational Design of Organic Magnets with Switchable Two-Way Couplers: Magnetic Modulation or Switching through Lactam–Lactim Tautomerization

Intriguing electric field effect on magnetic spin couplings in dielectron clathrate hydrates

Dynamics Insight into Isomerization and Dissociation of Hot Criegee Intermediate CH3CHOO

Unexpected diradical character and large magnetic spin coupling in modified porphyrins induced by inverting pyrrole rings

Rational magnetic modification of N , N -dioxidized pyrazine ring expanded adenine and thymine: a diradical character induced by base pairing and double protonation