赵东霞

2026

生物分子水溶液体系的分子动力学模拟

《化学进展》

2026

Developing the Atom-Bond Electronegativity Equalization Method Polarizable Force Field for Zinc Metalloproteins and Their Simulations

Journal of Chemical Theory and Computation

DOI

2026

Accelerating KSpot Charge Evaluation in Nucleic Acids via ABEEM Polarizable Force Field

The Journal of Physical Chemistry A

DOI

2026

Structural Evolution of Hydrated Alkaline-Earth Metal Ion Clusters via Molecular Face Theory with Kohn–Sham One-Electron Potential

ACS Omega

DOI

2026

Quantum chemical insights into reactivity trends of half-sandwich Os( ii ), Ru( ii ), Ir( iii ) and Rh( iii ) complexes: hydrolysis, cysteine binding, and NADH oxidation from DFT analysis

Dalton Transactions

DOI

2026

Quantum chemical topology based on the Kohn–Sham one-electron potential for investigating the reaction mechanisms of nitrogen-centered radicals

Physical Chemistry Chemical Physics

DOI

2025

ABEEM DBSS方法电荷分布计算的并行化实现

《辽宁师范大学学报(自然科学版)》

2025

Developing Quantum Chemical Topology for Polypeptide Charge Distributions Using Kohn-Sham One-electron Potential

Chemical Research in Chinese Universities

DOI

2025

Transition from Noncovalent Interaction to Covalent Bond Based on One-Electron Potential, Quantum Chemical Topology, and Molecular Face Theory

The Journal of Physical Chemistry A

DOI

2024

Programmably engineered stochastic RNA nanowalker for ultrasensitive miRNA detection.

Chemical Communications

DOI

2024

Origin of Enantioselectivity in Engineered Cytochrome c-Catalyzed Carbon-Radical FePP Hydrolysis Revealed Using QM/MM (ABEEM Polarizable Force Field) and MD Simulations

The Journal of Physical Chemistry B

DOI

2023

应用ABEEM极化力场研究核酸碱基和氨基酸侧链的相互作用

《辽宁师范大学学报(自然科学版)》

2023

Atomic charges in molecules defined by molecular real space partition into atomic subspaces

Physical Chemistry Chemical Physics

DOI

2022

Refined models of coordination between Al3+/Mg2+ and enzyme in molecular dynamics simulation in terms of ABEEM polarizable force field

Journal of Molecular Graphics and Modelling

DOI

2022

Molecular Face

DOI

2022

ABEEM Polarizable Force Field

DOI

2022

Energetics and J -coupling constants for Ala, Gly, and Val peptides demonstrated using ABEEM polarizable force field in vacuo and an aqueous solution

Physical Chemistry Chemical Physics

DOI

2021

分子形貌所指示的羟基卡宾及其衍生物的质子转移反应

《高等学校化学学报》

2021

分子中单电子作用势研究甲酰胺分子内质子转移反应

《辽宁师范大学学报(自然科学版)》

2021

The synergistic photocatalytic effects of surface-modified g-C3N4 in simple and complex pollution systems based on a macro-thermodynamic model

DOI

2021

Theoretical study of enantioenriched aminohydroxylation of styrene catalyzed by an engineered hemoprotein

Journal of Physical Organic Chemistry

DOI

2021

Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential

Computational and Theoretical Chemistry

DOI

2021

Water-Mediated Oxidation of Guanine by a Repair Enzyme: Simulation Using the ABEEM Polarizable Force Field

Journal of Chemical Theory and Computation

DOI

2020

应用TIP7P水分子模型动力学模拟研究冰的熔点

《辽宁师范大学学报(自然科学版)》

2020

Dividing the Periodic Box into Subdivisions with Their Surroundings to Accelerate Molecular Dynamics Simulation with High Accuracy

Journal of Chemical Theory and Computation

DOI

2020

Theory on the molecular characteristic contour (III)——the indication of molecular regioselectivity and stereoselectivity via the molecular face

Scientia Sinica Chimica

DOI

2020

Theoretical Investigation on Regioselectivities of Diels‐Alder Reactions by Conjugated Effect

Chinese Journal of Chemistry

DOI

2020

Partitioning a Molecule into the Atomic Basins and the Resultant Atomic Charges from Quantum Chemical Topology Analysis of the Kohn–Sham Potential

The Journal of Physical Chemistry A

DOI

2020

Polarizable TIP7P Water Model with Perturbation Charges Evaluated from ABEEM

The Journal of Physical Chemistry B

DOI

2020

Investigation of the hydrogen, halogen and pnicogen dimers by means of molecular face calculated by ab initio method

Theoretical Chemistry Accounts

DOI

2019

应用ABEEMσπ/GB-SA方法估算4个带电二肽的溶剂化自由能

《辽宁师范大学学报(自然科学版)》

2019

QCT analysis of molecules containing the first and second period elements based on the PAEM

Electronic Structure

DOI

2019

Seven-Site Effective Pair Potential for Simulating Liquid Water

The Journal of Physical Chemistry B

DOI

2019

Structure and Phase Behavior of the Confined Water in Graphene Nanocapillaries Studied by ABEEMσπ Polarizable Force Field

The Journal of Physical Chemistry C

DOI

2018

Fukui函数和局域软度应用于亲电加成反应的区位选择性的研究（英文）

《物理化学学报》

2018

Poly-adenine-mediated fluorescent spherical nucleic acid probes for live-cell imaging of endogenous tumor-related mRNA.

Nanomedicine: Nanotechnology, Biology and Medicine

DOI

2018

Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method

Journal of Computational Chemistry

DOI

2018

A model of atoms in molecules based on potential acting on one electron in a molecule: I. Partition and atomic charges obtained from ab initio calculations

International Journal of Quantum Chemistry

DOI

2018

An intrinsic criterion of defining ionic or covalent character of AB-type crystals based on the turning boundary radii calculated by anab initiomethod

Molecular Physics

DOI

2017

光合释氧机理的ABEEM/MM/MD和BS-DFT理论研究

《化学学报》

2017

S4-S0转化期水结合至放氧复合体可能机制的理论研究

《化学学报》

2017

应用ABEEMσπ方法估算含有羟基的分子的pKa值

《辽宁师范大学学报(自然科学版)》

2017

M（H2O）1～4(M=Li+,Na+,Be2+和Mg2+)的分子形貌理论研究

《辽宁师范大学学报(自然科学版)》

2017

Cavity-Type DNA Origami-Based Plasmonic Nanostructures for Raman Enhancement.

ACS Applied Materials and Interfaces

DOI

2017

Protein-mimicking nanoparticle (Protmin)-based nanosensor for intracellular analysis of metal ions

Nuclear Science and Techniques

DOI

2017

Label-Free Electrochemical Sensing Platform for MicroRNA-21 Detection Using Thionine and Gold Nanoparticles Co-Functionalized MoS2 Nanosheet.

ACS Applied Materials and Interfaces

DOI

2017

Theoretical Study on the Mechanism of Photosynthetic Oxygen Evolution by ABEEM/MM/MD and BS-DFT

《化学学报》

DOI

2017

Possible Mechanisms of Water Binding to the Oxygen-Evolving Complex during the S4-S0 Transition: A Theoretical Investigation

《化学学报》

DOI

2017

Theoretical reflections on the structural polymorphism of the oxygen-evolving complex in the S2 state and the correlations to substrate water exchange and water oxidation mechanism in photosynthesis

Biochimica et Biophysica Acta (BBA) - Bioenergetics

DOI

2017

A salt-bridge switch in the molecular recognition between RS receptor and RGD ligand from the ABEEMσπmolecular dynamics simulations

Molecular Simulation

DOI

2017

Changing pictures of molecular faces and depths of potential acting on an electron in molecule for intramolecular proton transfer reactions of formic acid and malonaldehyde

Computational and Theoretical Chemistry

DOI

2017

Study on properties of liquid ammonia via molecular dynamics simulation based on ABEEMσπ polarisable force field

Molecular Simulation

DOI

2017

Development of the ABEEMσπ Polarization Force Field for Base Pairs with Amino Acid Residue Complexes

Journal of Chemical Theory and Computation

DOI

2017

Studies on hydrolysis mechanism of anticancer ruthenium drug ImH[trans-Ru(Im)2Cl4] via ABEEMσπ polarizable force field combined with QM and MD-FEP

Chemical Research in Chinese Universities

DOI

2017

QM / MM ( ABEEM ) Study on the Ligand Substitution Processes of Ruthenium( III ) Complex NAMI ‐A

Chinese Journal of Chemistry

DOI

2017

The open-cubane oxo–oxyl coupling mechanism dominates photosynthetic oxygen evolution: a comprehensive DFT investigation on O–O bond formation in the S 4 state

Physical Chemistry Chemical Physics

DOI

2016

应用ABEEMσπ极化力场对Zn2+水溶液配位微结构和水交换反应进行分子动力学模拟研究

《物理化学学报》

2016

水溶液中氨基酸侧链对G∶C碱基对间氢键影响的理论研究

《高等学校化学学报》

2016

Fast calculation of molecular total energy with ABEEMσπ/MM method – For some series of organic molecules and peptides

Chemical Physics

DOI

2016

How does ammonia bind to the oxygen-evolving complex in the S 2 state of photosynthetic water oxidation? Theoretical support and implications for the W1 substitution mechanism

Physical Chemistry Chemical Physics

DOI

2015

铵根离子在水溶液中的跳跃转动机理（英文）

《物理化学学报》

2015

应用PCM和ABEEM/GBr4-SA模型计算二肽的溶剂化自由能

《辽宁师范大学学报(自然科学版)》

2015

New investigation of potential acting on an electron in a molecule to draw molecular faces

Chemical Research in Chinese Universities

DOI

2015

Aggregation of glycerol induced by carbon nanotubes in aqueous solution and its influencing factors

Chemical Research in Chinese Universities

DOI

2015

Theoretical investigation of boundary contours of ground-state atoms in uniform electric fields

Molecular Physics

DOI

2014

HIV-1病毒中NCp7锌指区域和配体的电荷分布研究

《辽宁师范大学学报(自然科学版)》

2014

组氨酸二肽-水团簇的Ab Initio和ABEEMσπ力场的研究

《辽宁师范大学学报(自然科学版)》

2014

Rationalization of regioselectivity of electrophilic substitution reaction for cyclic compounds in terms of Dpb values

Chinese Chemical Letters

DOI

2014

Search of the conformations of Val-dipeptide and Val-tripeptide by ab initio method and ABEEMσπ polarizable force field

Chemical Physics Letters

DOI

2014

Theoretical Exploration of the Potential and Force Acting on One Electron within a Molecule

The Journal of Physical Chemistry A

DOI

2014

Valence state parameters of all transition metal atoms in metalloproteins—development of ABEEMσπ fluctuating charge force field

Journal of Computational Chemistry

DOI

2014

Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism

Theoretical Chemistry Accounts

DOI

2014

Investigation of the distinction between van der Waals interaction and chemical bonding based on the PAEM‐MO diagram

Journal of Computational Chemistry

DOI

2014

Morphological transition difference of linear and cyclic block copolymer with polymer blending in a selective solvent by combining dissipative particle dynamics and all-atom molecular dynamics simulations based on the ABEEM polarizable force field

RSC Advances

DOI

2013

甲酸分子内质子转移过程的分子轮廓的动态变化

《辽宁师范大学学报(自然科学版)》

2013

ABEEMσπ-GB/SA方法计算6种氨基酸四肽溶剂化自由能

《辽宁师范大学学报(自然科学版)》

2013

应用QM与ABEEM/MM结合的方法研究NAMI-A的结构性质

《化学学报》

2013

A software tool for visualization of molecular face (VMF) by improving marching cubes algorithm

Computational and Theoretical Chemistry

DOI

2013

Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field

Journal of Molecular Graphics and Modelling

DOI

2013

Quick estimation of the Dpb for predicting the strength of chemical bond in situ

Chinese Chemical Letters

DOI

2013

An approximate approach to calculate the potential acting on an electron in a molecule and construct the molecular face

Computational and Theoretical Chemistry

DOI

2013

A theoretical study on mechanism of the anticancer drug camptothecin's E-ring-opening

Journal of Molecular Graphics and Modelling

DOI

2012

纯水溶液中的氢键交换反应路径

《化学学报》

2012

正丙醇水溶液准弹性中子散射光谱的分子动力学模拟

《物理化学学报》

2012

锌细菌叶绿素a和镁细菌叶绿素a氧化还原势的比较

《辽宁师范大学学报(自然科学版)》

2012

蚯蚓血红蛋白载氧功能的Fukui函数

《吉林大学学报(理学版)》

2012

A novel molecularly imprinted impedimetric sensor for melamine determination.

Talanta: The International Journal of Pure and Applied Analytical Chemistry

DOI

2012

Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water

《化学学报》

DOI

2012

Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

Chemical Physics

DOI

2012

Ion disturbance and clustering in the NaCl water solutions

Journal of Molecular Modeling

DOI

2012

Local HSAB rationalization of diels–alder reactions by means of ab initio and ABEEMσπ methods: Stereoselectivity and reaction rate

International Journal of Quantum Chemistry

DOI

2011

碱基与氮甲基乙酰胺相互作用的从头算和ABEEMσπ研究

《高等学校化学学报》

2011

水溶液中氢键寿命的定义和弛豫机理(英文)

《物理化学学报》

2011

(MH)n（M=Li,Na;n=1～4）小分子团簇的分子形貌的理论研究

《辽宁师范大学学报(自然科学版)》

2011

利用ABEEMσπ模型研究哺乳类催产素及其衍生物

《化学学报》

2011

A valuable visual colorimetric and electrochemical biosensor for porphyrin.

Biosensors & bioelectronics

DOI

2011

Direct evaluation of individual hydrogen bond energy in situ in intra‐ and intermolecular multiple hydrogen bonds system

Journal of Computational Chemistry

DOI

2011

Theoretical Study of the Intramolecular Proton Transfer in the Tautomers of Cytosine Assisted by Water

Chinese Journal of Chemistry

DOI

2011

Studies of a mispaired DNA recognized by a rhodium intercalator based on the ABEEMσπ/MM method

Computational and Theoretical Chemistry

DOI

2011

Calculating solvation energies by means of a fluctuating charge model combined with continuum solvent model

The Journal of Chemical Physics

DOI

2010

应用ABEEM方法计算烷烃的分子能量

《辽宁师范大学学报(自然科学版)》

2010

离子型氢化物MH(M=Li,Na,K和Rb)的分子形貌的研究

《辽宁师范大学学报(自然科学版)》

2010

烷烃小分子溶剂化自由能的快速计算

《辽宁师范大学学报(自然科学版)》

2010

An estimation method of binding free energy in terms of ABEEMσπ/MM and continuum electrostatics fused into LIE method

Journal of Computational Chemistry

DOI

2010

Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model

Theoretical Chemistry Accounts

DOI

2010

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

Journal of Chemical Theory and Computation

DOI

2010

ABEEMσπ FLUCTUATING CHARGE FORCE FIELD APPLIED TO ALANINE DIPEPTIDE AND ALANINE DIPEPTIDE–WATER SYSTEMS

Journal of Theoretical and Computational Chemistry

DOI

2010

Quick estimation of solvation free energies for small alkane molecules

Journal of Liaoning Normal University

2010

Calculation of the alkane molecular energies in terms of ABEEM

Journal of Liaoning Normal University

2009

分子ABEEM电荷分布的图形表示

《高等学校化学学报》

2009

水合氢离子团簇从头算和ABEEM/MM的理论研究

《化学学报》

2009

应用ABEEMσπ模型快速计算分子静电势

《辽宁师范大学学报(自然科学版)》

2009

Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment

Theoretical Chemistry Accounts

DOI

2009

Studies on the torsions of nucleic acids using ABEEMσπ/MM method

Journal of Molecular Structure THEOCHEM

DOI

2009

Theoretical studies of uracil–(H2O)n (n=1–7) clusters by ab initio and ABEEMσπ/MM fluctuating charge model

Chemical Physics

DOI

2009

Theoretical Analysis of Gas-Phase Front-Side Attack Identity SN2(C) and SN2(Si) Reactions with Retention of Configuration

The Journal of Physical Chemistry A

DOI

2009

Polarizable force field for water-dimethyl sulfoxide systems: II properties of mixtures by molecular dynamics simulations

Journal of Molecular Liquids

DOI

2009

STUDIES ON NUCLEOPHILIC SUBSTITUTION REACTIONS AT CARBON ( SN2(C) ) AND SILICON ( SN2(Si) ) IN TERMS OF AB INITIO, POTENTIAL, ACTING ON AN ELECTRON IN A MOLECULE AND MOLECULAR FACE THEORY

Journal of Theoretical and Computational Chemistry

DOI

2009

Theoretical Study of N-acetyl-L-alanine-Nʹ-methylamide in Water Clusters

AIP conference proceedings

DOI

2008

杂环化合物的分子形貌的研究

《辽宁师范大学学报(自然科学版)》

2008

微过氧化物酶水溶液的ABEEM/MM动力学模拟

《物理化学学报》

2008

小分子配位对血红素活性影响的原子-键电负性均衡方法研究

《化学学报》

2008

ABEEM/MM浮动电荷力场应用于血红素结构的研究

《高等学校化学学报》

2008

应用分子形貌理论研究类SN2反应

《高等学校化学学报》

2008

Insight into Mechanism of Formation of C8 Adducts in Carcinogenic Reactions of Arylnitrenium Ions with Purine Nucleosides

The Journal of Physical Chemistry B

DOI

2008

Polarizable force field for water–dimethyl sulfoxide systems: I Parameterization and gas phase test

Journal of Molecular Liquids

DOI

2008

Insight into Markovnikov Reactions of Alkenes in Terms of Ab Initio and Molecular Face Theory

ChemPhysChem

DOI

2008

MOLECULAR DYNAMICS STUDIES OF CRAMBIN AND BPTI IN TERMS OF ABEEM/MM METHOD

Journal of Theoretical and Computational Chemistry

DOI

2008

MOLECULAR FACE — A NOVEL MOLECULAR MODEL SHOWING BOTH MOLECULAR SPATIAL CONTOUR AND FRONTIER ELECTRON DENSITY

Journal of Theoretical and Computational Chemistry

DOI

2007

应用MICC理论研究氦原子对氢分子特征轮廓的影响

《辽宁师范大学学报(自然科学版)》

2007

应用原子-键电负性均衡方法预测超氧化物歧化酶催化反应的活性部位

《化学学报》

2007

匀强电场中基态惰性原子的边界轮廓

《物理化学学报》

2005

The Relations of Bond Length and Force Constant with the Potential Acting on an Electron in a Molecule

The Journal of Physical Chemistry A

DOI

2005

THE CHARACTERISTIC BOUNDARY RADII OF ATOMS

Journal of Theoretical and Computational Chemistry

DOI

2004

Method and algorithm of obtaining the molecular intrinsic characteristic contours (MICCs) of organic molecules

Journal of Computational Chemistry

DOI

2004

Polarization and bonding of the intrinsic characteristic contours of hydrogen and fluorine atoms of forming a hydrogen fluoride molecule based on an ab initio study

The Journal of Chemical Physics

DOI

2004

Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters

The Journal of Chemical Physics

DOI

2003

The molecular intrinsic characteristic contours (MICCs) of some small organic molecules

Journal of Molecular Structure THEOCHEM

DOI

2003

σπ Scheme in Atom‐bond Electronegativity Equalization Method

Journal of the Chinese Chemical Society

DOI

2003

Molecular intrinsic characteristic contours of small organic molecules containing oxygen atom

Chinese Science Bulletin

DOI

2002

The changing features of the molecular intrinsic characteristic contours of H2 molecule in the ground and first excited states calculated by an ab initio method

Journal of Molecular Structure THEOCHEM

DOI

2002

Exploration of the potential acting on an electron within dia-tomic molecules

Chinese Science Bulletin

DOI

2001

原子和离子的边界半径

《辽宁师范大学学报(自然科学版)》

2000

小分子的内禀特征轮廊

《辽宁师范大学学报(自然科学版)》

2000

Calculation of the linear response function by the atom–bond electronegativity equalization method (ABEEM)

Chemical Physics Letters

DOI

1999

Theory on the molecular characteristic contour (I)

Science China Chemistry

DOI

1998

Theoretical study on characteristic ionic radii

Chinese Science Bulletin

DOI

1998

A characteristic molecular contour evaluated by a theoretical method

Chemical Physics Letters

DOI

1997

零微分重叠近似的密度泛函理论探讨

《辽宁师范大学学报(自然科学版)》

1996

PdCO（OH）-体系中OH-助催化性能的成键能研究

《无机化学学报》

1996

MCO和MCONa＋中CO催化活化的成键能研究（Ⅱ）

《辽宁师范大学学报(自然科学版)》

2026

Spatial and electronic structure of proteins

Elsevier eBooks

DOI

2023

Correlating Chemical Bonding With the Potential Energy Acting on One Electron in a Molecule

Elsevier eBooks

DOI

2014

How the molecular face and the interaction vary as H atom approach H2 molecule

Highlights in theoretical chemistry

DOI