J. Gu

发表

The Multiplicity, Strength, and Nature of the Interaction of Nucleobases with Alkaline and Alkaline Earth Metal Cations: A Density Functional Theory Investigation

Xiaomin Luo, Weiliang Zhu, Kaixian Chen, 2004 .

Isoguanine formation from adenine.

H. Schaefer, Jiande Gu, Qianyi Cheng, 2012, Chemistry.

Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates.

Jerzy Leszczynski, Jing Wang, Jiande Gu, 2006, Journal of the American Chemical Society.

The crucial roles of guest water in a biocompatible coordination network in the catalytic ring-opening polymerization of cyclic esters: a new mechanistic perspective†

Qun Chen, Chuande Wu, F. Tian, 2020, Chemical science.

Spin-orbit corrected potential energy surface features for the I ((2)P(3/2)) + H2O → HI + OH forward and reverse reactions.

H. Schaefer, Jiande Gu, Yaoming Xie, 2014, Physical chemistry chemical physics : PCCP.

Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.

J. Leszczynski, J. Rak, Jiande Gu, 2008, The Journal of chemical physics.

Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.

H. Schaefer, J. Leszczynski, Jiande Gu, 2012, Chemical reviews.

Electron attachment to DNA single strands: gas phase and aqueous solution

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, Nucleic acids research.

DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.

Jerzy Leszczynski, Jing Wang, Jiande Gu, 2006, Proceedings of the National Academy of Sciences of the United States of America.

DNA nucleosides and their radical anions: molecular structures and electron affinities.

Jiande Gu, Yaoming Xie, H. Schaefer III, 2004, Journal of the American Chemical Society.

Single site Fe on the (110) surface of γ-Al2O3: insights from a DFT study including the periodic boundary approach.

Jing Wang, J. Leszczynski, Jiande Gu, 2021, Physical chemistry chemical physics : PCCP.

Single Fe Site on the Surface of γ-Al2O3: Insights from Density Functional Theory Periodic Boundary Approach

Jing Wang, J. Leszczynski, Jiande Gu, 2020 .

Electron attachment to the cytosine-centered DNA single strands: does base stacking matter?

Jing Wang, J. Leszczynski, Jiande Gu, 2012, The journal of physical chemistry. B.

Electron attachment to a hydrated DNA duplex: the dinucleoside phosphate deoxyguanylyl-3',5'-deoxycytidine.

Jiande Gu, Ning-Bew Wong, Yaoming Xie, 2010, Chemistry.

Electron attachment to hydrated oligonucleotide dimers: guanylyl-3',5'-cytidine and cytidylyl-3',5'-guanosine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2010, Chemistry.

Electron attachment to oligonucleotide dimers in water: Microsolvation-assisted base-stacking forms

H. Schaefer, Jiande Gu, Yaoming Xie, 2009 .

Quantum chemical investigation on solvation of Ginkgolides

Weiliang Zhu, Kaixian Chen, Hualiang Jiang, 1998 .

Ring-opening supramolecular polymerization controlled by orthogonal non-covalent interactions

Xiao-qiang Sun, Leyong Wang, Jiande Gu, 2019, Polymer Chemistry.

The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials: DFT and MP2 Computational Studies

Xiaomin Luo, Weiliang Zhu, Kaixian Chen, 2002 .

Noncovalent interaction or chemical bonding between alkaline earth cations and benzene? A quantum chemistry study using MP2 and density-functional theory methods

Weiliang Zhu, Hualiang Jiang, Xiao-min Luo, 2001 .

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations

Xiaomin Luo, Weiliang Zhu, Kaixian Chen, 2001 .

How Does Ammonium Interact with Aromatic Groups? A Density Functional Theory (DFT/B3LYP) Investigation

Weiliang Zhu, Kaixian Chen, Hualiang Jiang, 2000 .

Benchmarking the Electron Affinity of Uracil.

Henry F Schaefer, Jiande Gu, Yaoming Xie, 2014, Journal of chemical theory and computation.

Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree-Fock and Density Functional Theory Methods.

H. Schaefer, R. King, Jiande Gu, 2007, Journal of chemical theory and computation.

An unprecedented cobalt(ii)-containing Wells–Dawson-type tungstovanadate-based metal–organic framework as an efficient catalyst for ring-opening polymerization of ε-caprolactone

Qun Chen, F. Tian, Mingyang He, 2020 .

Closed-Shell Molecules That Ionize More Readily Than Cesium

F. Cotton, D. Lichtenberger, Jiande Gu, 2002, Science.

The First Dinuclear Complex of Palladium(III)

F. Cotton, D. J. Timmons, Jiande Gu, 1998 .

Structure and Energetics of (111) Surface of γ-Al2O3: Insights from DFT Including Periodic Boundary Approach

Jing Wang, J. Leszczynski, Jiande Gu, 2018, ACS omega.

Electron interaction with a DNA duplex: dCpdC:dGpdG.

Jing Wang, J. Leszczynski, Jiande Gu, 2016, Physical chemistry chemical physics : PCCP.

A copper-based layered coordination polymer: synthesis, magnetic properties and electrochemical performance in supercapacitors.

Qi Liu, M. Cheng, Xiuxiu Liu, 2015, Dalton transactions.

Electron attachment to nucleotides in aqueous solution.

H. Schaefer, Jiande Gu, Yaoming Xie, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.

M. Feliks, Jing Wang, J. Leszczynski, 2007, The journal of physical chemistry. B.

Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

Md. Alamgir Hossain, Jing Wang, J. Leszczynski, 2016 .

Electron attachment to PCl3 and POCl3, 296–552 K

W. B. Knighton, H. Schaefer, T. Miller, 1998 .

A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2

Jing Wang, J. Leszczynski, Jiande Gu, 2006, Journal of biomolecular structure & dynamics.

Theoretical study of absorption and emission spectra of the monomer of PFBT

Jing Wang, J. Leszczynski, Jiande Gu, 2008 .

Hydroxyl radical reactions with adenine: reactant complexes, transition states, and product complexes.

H. Schaefer, Jiande Gu, Qianyi Cheng, 2010, Chemistry.

Electron interaction with phosphate cytidine oligomer dCpdC: base-centered radical anions and their electronic spectra.

Jing Wang, J. Leszczynski, Jiande Gu, 2014, The journal of physical chemistry. B.

Electron attachment to solvated dGpdG: effects of stacking on base-centered and phosphate-centered valence-bound radical anions.

H. Schaefer, Jiande Gu, Yaoming Xie, 2012, Chemistry.

Low energy electron attachment to the adenosine site of DNA.

Jing Wang, J. Leszczynski, Jiande Gu, 2011, The journal of physical chemistry. B.

Electron attachment-induced DNA single-strand breaks at the pyrimidine sites

Jing Wang, J. Leszczynski, Jiande Gu, 2010, Nucleic acids research.

Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment.

Jing Wang, J. Leszczynski, Jiande Gu, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks

Jing Wang, J. Leszczynski, Jiande Gu, 2012 .

Near 0 eV electrons attach to nucleotides.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2006, Journal of the American Chemical Society.

Glycosidic bond cleavage of pyrimidine nucleosides by low-energy electrons: a theoretical rationale.

Jiande Gu, Yaoming Xie, Henry F Schaefer, 2005, Journal of the American Chemical Society.

Findings on the electron-attachment-induced abasic site in a DNA double helix.

Jing Wang, J. Leszczynski, J. Rak, 2007, Angewandte Chemie.

A computational study on DNA bases interactions with dinuclear tetraacetato-diaqua-dirhodium(II,II) complex.

Jiande Gu, J. Burda, J. Gu, 2008, Journal of inorganic biochemistry.

The structure, stability, H-bonding pattern, and electrostatic potential of adenine tetrads

J. Leszczynski, J. Gu, 2001 .

From formamide to adenine: a self-catalytic mechanism for an abiotic approach.

M. Nguyen, Jing Wang, J. Leszczynski, 2013, The journal of physical chemistry. B.

From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process.

M. Nguyen, Jing Wang, J. Leszczynski, 2013, The journal of physical chemistry. B.

From formamide to purine: an energetically viable mechanistic reaction pathway.

M. Nguyen, Jing Wang, J. Leszczynski, 2013, The journal of physical chemistry. B.

Hints from Computational Chemistry: Mechanisms of Transformations of Simple Species into Purine and Adenine by Feasible Abiotic Processes

Jing Wang, J. Leszczynski, Jiande Gu, 2014 .

How Small Can a Catenane Be?

H. Schaefer, N. L. Allinger, J. Lii, 2014, Journal of chemical theory and computation.

Electrostatic potentials of camptothecin and its analogues

Jiande Gu, Jian Jin, Xue-jun Feng, 2014, Theoretical Chemistry Accounts.

An Infinite Zigzag Chain and the First Linear Chain of Four Copper Atoms; Still No Copper-Copper Bonding

F. Cotton, Hong‐Cai Zhou, R. Clérac, 2000 .

Electron detachment of the hydrogen-bonded amino acid side-chain guanine complexes

Jing Wang, J. Leszczynski, J. Gu, 2007 .

Electron attachment induced proton transfer in a DNA nucleoside pair: 2'-deoxyguanosine-2'-deoxycytidine.

H. Schaefer, Jiande Gu, Yaoming Xie, 2007, The Journal of chemical physics.

Structures and Properties of the Planar G·C·G·C Tetrads: Ab Initio HF and DFT Studies

J. Leszczynski, J. Gu, 2000 .

A model molecule study of the O-centered and the C-centered free radical intermediates of artemisinin

Kaixian Chen, Hualiang Jiang, J. Leszczynski, 1999 .

A DFT STUDY OF THE WATER-ASSISTED INTRAMOLECULAR PROTON TRANSFER IN THE TAUTOMERS OF ADENINE

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 1999 .

The Nature of the Gallium−Gallium Triple Bond

H. Schaefer, P. Schleyer, Jianrui Su, 1998 .

Molecular docking and 3-D-QSAR studies on the possible antimalarial mechanism of artemisinin analogues.

Weiliang Zhu, Jiande Gu, Hualiang Jiang, 2002, Bioorganic & medicinal chemistry.

Substituent effects on the trans/cis isomerization and stability of diazenes

X. Pu, N. Wong, Jiande Gu, 2005 .

The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study

J. Leszczynski, D. Leszczyńska, L. Gorb, 2000 .

Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.

Z. Futera, J. Leszczynski, M. Mitoraj, 2011, Journal of Physical Chemistry A.

A DFT Study of the Models of the Bronsted Acid Sites of Zeolite Catalysts

J. Leszczynski, Jiande Gu, L. Gorb, 1998 .

A new insight into the structure and stability of Hoogsteen hydrogen-bonded G-tetrad: an ab initio SCF study

M. Bansal, J. Leszczynski, Jiande Gu, 1999 .

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

Jerzy Leszczynski, Jiande Gu, Henry F. Schaefer, 2008 .

Molecular Dynamics and Bioactivity of a Novel Mutated Human Parathyroid Hormone

Jiande Gu, Jian Jin, Yun Chen, 2014 .

Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA

Jerzy Leszczynski, Jing Wang, Jing Wang, 2011 .

Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’

H. Schaefer, Jing Wang, J. Leszczynski, 2009 .

Intramolecular Proton Transfer in the Tautomers of C8 Oxidative Adenine: A DFT Study

N. Wong, Wai-Kee Li, J. Gu, 2000 .

The electronic spectra of the sandwich stacked PFBT: a theoretical study.

Jing Wang, J. Leszczynski, Jiande Gu, 2011, The journal of physical chemistry. A.

N18: a computational investigation

Hualiang Jiang, Kaixian Chen, Kaixian Chen, 1998 .

Theoretical modeling study for the phosphonylation mechanisms of the catalytic triad of acetylcholinesterase by sarin.

Jing Wang, J. Leszczynski, J. Gu, 2008, The journal of physical chemistry. B.

Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.

Jerzy Leszczynski, Jing Wang, Jiande Gu, 2006, The journal of physical chemistry. B.

A copper-based layered coordination polymer: synthesis, magnetic properties and electrochemical performance in supercapacitors.

Qi Liu, M. Cheng, Xiuxiu Liu, 2015, Dalton transactions.

The barrier height for decomposition of HN2

H. Schaefer, Jiande Gu, Yaoming Xie, 1998 .

Comprehensive global energy minimum modeling of the sarin-serine adduct.

Jing Wang, J. Leszczynski, Jiande Gu, 2005, The journal of physical chemistry. B.

Theoretical studies on cation-π interactions (I)——Density-functional theory investigation on the configurations and interaction for ammonium cation-benzene complex

Weiliang Zhu, Kaixian Chen, Hualiang Jiang, 1998 .

A mixed-valence metallogrid [CoCo] with an unusual electronic structure and single-ion-magnet characterization.

Wei Huang, Dayu Wu, Xue-jun Feng, 2017, Dalton transactions.

Origin of Na+/K+Selectivity of the Guanine Tetraplexes in Water: The Theoretical Rationale

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 2002 .

Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine

Jerzy Leszczynski, Jiande Gu, J. Leszczynski, 1999 .

Co and Ni substitutions of Al atom on the (111)n surface of γ-Al2O3 - Periodic boundary DFT study

Jing Wang, J. Leszczynski, J. Gu, 2023, Industrial Chemistry & Materials.