Xin Yang

发表

Role of Water in the Reaction Mechanism and endo/exo Selectivity of 1,3-Dipolar Cycloadditions Elucidated by Quantum Chemistry and Machine Learning.

Sheng-yong Yang, Xin Yang, Jun Zou, 2019, Chemistry.

Theoretical Analysis of Competing Pathways for Carbon-Hydrogen Activation of Cyclopentadienyl-Triphenylphosphine-Iridium in Benzene.

Xin Yang, M. Hall, 2019, Inorganic chemistry.

Mechanistic Studies of Electrode-Assisted Catalytic Oxidation by Flavinium and Acridinium Cations

Xin Yang, C. Hadad, K. Glusac, 2014 .

QM/MM investigation on 1,3-dipolar cycloadditions of the phthalazinium dicyanomethanide with three different dipolarophiles on water and in solution.

Xin Yang, Ying Xue, 2013, Physical chemistry chemical physics : PCCP.

Computational Mechanism Study on Allylic Oxidation of cis-Internal Alkenes: Insight into the Lewis Acid-Assisted Brønsted Acid (LBA) Catalysis in Heteroene Reactions.

Xin Yang, Ying Xue, Yongsheng Yang, 2018, The Journal of organic chemistry.

The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations.

Xin Yang, Ying Xue, Fan Zhang, 2017, Chemphyschem : a European journal of chemical physics and physical chemistry.

Medium effects on the 1,3-dipolar cycloaddition of pyridazinium dicyanomethanide with ethyl vinyl ketone in pure and mixed solvents from QM/MM simulations.

Xin Yang, Ying Xue, 2014, The Journal of organic chemistry.

Synthesis of the H-cluster framework of iron-only hydrogenase

Xin Yang, Luca De Gioia, Lai‐Sheng Wang, 2005, Nature.

Probing the Electronic Structure of the Di-Iron Subsite of (Fe)-Hydrogenase: A Photoelectron Spectroscopic Study of Fe(I)-Fe(I) Model Complexes

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2003 .

Synthesis and photophysical properties of europium(III)-β-diketonate complexes applied in LEDs.

N. Zhang, Guang Shao, Xin Yang, 2014, Physical chemistry chemical physics : PCCP.

Photodetachment and theoretical study of free and water-solvated nitrate anions, NO3−(H2O)n (n=0–6)

Lai‐Sheng Wang, J. Nicholas, Xin Yang, 2002 .

Iridium(III) complexes bearing oxadiazol-substituted amide ligands: color tuning and application in highly efficient phosphorescent organic light-emitting diodes

Xin Yang, D. Wei, B. Zhai, 2017 .

From Molecules to Carbon Materials—High Pressure Induced Polymerization and Bonding Mechanisms of Unsaturated Compounds

Xin Yang, Haiyan Zheng, Kuo Li, 2019, Crystals.

Molecular simulation of CH 4 , CO 2 , H 2 O and N 2 molecules adsorption on heterogeneous surface models of coal

Xin Yang, Ying Xue, Xiao-qiang Liu, 2016 .

Theoretical calculations of the pKa values of 1-aryl-4-propylpiperazine drugs in aqueous solution

Xin Yang, Ying Xue, Z. Tian, 2014, Chemical Research in Chinese Universities.

Collision-induced symmetric fission of doubly-charged cubelike [Fe4S4X4]2− clusters

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2003 .

Photodetachment of hydrated oxalate dianions in the gas phase, C2O42−(H2O)n (n=3–40): From solvated clusters to nanodroplet

Lai‐Sheng Wang, J. Nicholas, Xin Yang, 2003 .

Theoretical investigation on the structures and bonding properties of Pd(II), Pt(II) and Ni(II) complexes with tridentate CNC-pincer N-heterocyclic carbene ligands

Xin Yang, Ying Xue, F. He, 2016 .

Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study

Xin Yang, Ying Xue, Pan Xu, 2014, Theoretical Chemistry Accounts.

Ionothermal syntheses and crystal structures of two cobalt(II)–carboxylate compounds with different topology

Xin Yang, Yu-Ling Wang, Qing-Yan Liu, 2011 .

Pourbaix diagrams in weakly coupled systems: a case study involving acridinol and phenanthridinol pseudobases

Xin Yang, H. Luk, C. Hadad, 2016 .

Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine.

Rony S. Khnayzer, F. Castellano, A. Krylov, 2013, The journal of physical chemistry. B.

Astatine partitioning between nitric acid and conventional solvents: indication of covalency in ketone complexation of AtO.

S. Yennello, Xin Yang, E. Tereshatov, 2020, Chemical communications.

Effects of solvents on the DACBO-catalyzed vinylogous Henry reaction of isatin with 3,5-dimethyl-4-nitroisoxazole “on-water” and in solution from QM/MM MC simulations

Xin Yang, Ying Xue, Jianming Zhao, 2019, RSC advances.

Computational Mechanism Study of Catalyst-Dependent Competitive 1,2-C→C, −O→C, and −N→C Migrations from β-Methylene-β-silyloxy-β-amido-α-diazoacetate: Insight into the Origins of Chemoselectivity

Xin Yang, Ying Xue, Yongsheng Yang, 2016 .

Coulomb- and antiferromagnetic-induced fission in doubly charged cubelike fe-s clusters.

Lai‐Sheng Wang, T. Ichiye, Xin Yang, 2002, Physical review letters.

Electronic spectroscopy and excited state dynamics of the Al–N2 complex

Xin Yang, P. Dagdigian, I. Gerasimov, 1998 .

Pressure Gradient Squeezing Hydrogen out of MnOOH: Thermodynamics and Electrochemistry.

H. Mao, Xin Yang, Haiyan Zheng, 2021, The journal of physical chemistry letters.

Experimental and theoretical study of the B–Ne nonbonding interaction: The free‐bound B 2Σ+–X 2Π electronic transition

Xin Yang, M. Alexander, P. Dagdigian, 1995 .

Structure and Magnetization Dynamics of Dy−Fe and Dy−Ru Bonded Complexes

Xin Yang, M. Hall, N. Bhuvanesh, 2018, Angewandte Chemie.

Potential energy surfaces for the CN(X 2Σ+,A 2Π)Ar system and inelastic scattering within the A state

Xin Yang, H. Werner, M. Alexander, 2000 .

Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2PO4-, H2P2O72-, and H3P3O102- in the Gas Phase

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2001 .

Complexities of Regioselective Ring-Opening vs Transcarbonylation-Driven Structural Metamorphosis during Organocatalytic Polymerizations of Five-Membered Cyclic Carbonate Glucose Monomers

Xin Yang, K. Wooley, Guorong Sun, 2022, JACS Au.

Mass resolved photoionization/fragmentation studies of Cr(CO)6 at photon energies of ∼8–40 eV

Xin Yang, Shihe Yang, F. Qi, 1997 .

Redox Communication between Two Diarylamido/Bis(phosphine) (PNP)M Moieties Bridged by Ynediyl Linkers (M = Ni, Pd, Pt).

Xin Yang, Cheng-han Yu, N. Bhuvanesh, 2020, Inorganic chemistry.

Photo-induced reactions in mass-selected complexes Mg+(FCH3)(n), n=1-4

Xin Yang, Shihe Yang, Haichuan Liu, 2000 .

Collision-induced dissociation and photodetachment of singly and doubly charged anionic polynuclear transition metal carbonyl clusters: Ru3Co(CO)13−, Ru6C(CO)162−, and Ru6(CO)182−

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2002 .

Mechanistic insights into L-proline-catalyzed transamidation of carboxamide with benzylamine from density functional theory calculations

Xin Yang, Ying Xue, Linlin Fan, 2014 .

Silylation of Pyridine, Picolines, and Quinoline with a Zinc Catalyst

Rodney Wallace, Xin Yang, M. Hall, 2020, ACS omega.

Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex.

Xin Yang, M. Hall, N. Bhuvanesh, 2018, Chemical communications.

Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes.

Xin Yang, M. Hall, N. Bhuvanesh, 2018, Angewandte Chemie.

On the electronic structures of gaseous transition metal halide complexes, FeX4− and MX3−(M=Mn, Fe, Co, Ni, X=Cl, Br), using photoelectron spectroscopy and density functional calculations

Xin Yang, Toshiko Ichiye, Shuqiang Niu, 2003 .

Excited-state hydroxide ion transfer from a model xanthenol photobase.

Xin Yang, H. Luk, K. Glusac, 2015, The journal of physical chemistry. B.

Protonating Metal-Metal Bonds: Changing the Metal-Metal Interaction from Bonding, to Nonbonding, and to Antibonding

Xin Yang, M. Hall, R. Chin, 2021, Polyhedron.

Reactivity of Methyl Diruthenium Complexes with CO and Bipyridine Ligands

Xin Yang, M. Hall, W. Brennessel, 2021, Organometallics.

Photoelectron Spectroscopy of Free Polyoxoanions Mo6O192- and W6O192- in the Gas Phase

Lai‐Sheng Wang, D. Dixon, Xin Yang, 2004 .

Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study

Xin Yang, Ying Xue, Miao Li, 2017, Theoretical Chemistry Accounts.

Synthesis, crystal structure and thermal behaviors of 2,3-dihydro-4-nitro-3-(dinitromethylene)-1H-pyrazol-5-amine potassium salt [K(NNMPA)]

Xin Yang, Zhe Gao, F. Zhao, 2013 .

Photoelectron spectroscopy of the doubly-charged anions [MIVO(mnt)2]2- (M = Mo, W; mnt = S2C2(CN)2(2-): access to the ground and excited states of the [MVO(mnt)2]- anion.

Lai‐Sheng Wang, Lianyi Zhang, Xin Yang, 2004, Journal of the American Chemical Society.

Probing solution-phase species and chemistry in the gas phase

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2002 .

Photodetachment of Hydrated Sulfate Doubly Charged Anions: SO42-(H2O)n(n= 4-40)†

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2002 .

Gold dichloride and gold dibromide with gold atoms in three different oxidation states.

Lai‐Sheng Wang, P. Schwerdtfeger, Xin Yang, 2003, Angewandte Chemie.

Photodetachment of F−(H2O)n (n=1–4): Observation of charge-transfer states [F−(H2O)n+] and the transition state of F+H2O hydrogen abstraction reaction

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2001 .

Structure of the Na(x)Cl(x+1) (-) (x=1-4) clusters via ab initio genetic algorithm and photoelectron spectroscopy.

Xin Yang, Anastassia N Alexandrova, Alexander I Boldyrev, 2004, The Journal of chemical physics.

Photodetachment of zwitterions: probing intramolecular coulomb repulsion and attraction in the gas phase using pyridinium dicarboxylate anions.

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2003, Journal of the American Chemical Society.

Chemical transformations of n-hexane and cyclohexane under the upper mantle conditions

H. Mao, Xin Yang, Yajie Wang, 2020 .

Experimental and theoretical study of rotationally inelastic collisions of highly rotationally excited CN(A 2Π) with Ar

Xin Yang, M. Alexander, P. Dagdigian, 2000 .

Selective rotational energy transfer from individual Λ-doublet levels of highly rotationally excited CN(A2Π)

Xin Yang, P. Dagdigian, 1998 .

Bulk-Like Features in the Photoemission Spectra of Hydrated Doubly Charged Anion Clusters

Lai‐Sheng Wang, J. Nicholas, Xin Yang, 2001, Science.

Computational Modeling and Simulation of CO2 Capture by Aqueous Amines.

D. Winkler, Xin Yang, R. J. Rees, 2017, Chemical reviews.

Photodissociation spectroscopy of Mg+–C6H5X(X=H, F, Cl, Br)

Xin Yang, Shihe Yang, Haichuan Liu, 2000 .

Chemical reaction within the electronically excited B(2s22D)–H2 complex

Xin Yang, P. Dagdigian, 1997 .

Laser fluorescence excitation spectra of the AlNC and AlCN isomers

Xin Yang, P. Dagdigian, I. Gerasimov, 1999 .

EXPERIMENTAL AND THEORETICAL STUDY OF THE ALNE COMPLEX

Xin Yang, M. Alexander, P. Dagdigian, 1998 .

Observation of the weakly bound B(2s2p2 2D)–H2 complex by fluorescence depletion spectroscopy

Xin Yang, P. Dagdigian, E. Hwang, 1996 .

RESONANT TWO-PHOTON IONIZATION SPECTRA OF VAN DER WAALS COMPLEXES P, M, O-C6H4F2...NH3(ND3)

Xin Yang, Yihua Hu, Shihe Yang, 1999 .

Spectroscopic Study of B−Kr Nonbonding Interactions

Xin Yang, P. Dagdigian, 1997 .

Electronic spectroscopy of the Al–H2 complex: Excited state dynamics and orbital alignment of the AlH(A 1Π) product

Xin Yang, P. Dagdigian, 1998 .

Experimental and theoretical study of the electronic spectrum of the BAr2 complex: Transition to the excited valence B(2s2p2 2D) state

Xin Yang, M. Alexander, P. Dagdigian, 2000 .

Fluorescence excitation and depletion spectroscopy of the BAr complex: Electronic states correlating with the excited valence B(2s2p2 2D) asymptote

Xin Yang, P. Dagdigian, 1997 .

A COLLABORATIVE THEORETICAL AND EXPERIMENTAL STUDY OF THE STRUCTURE AND ELECTRONIC EXCITATION SPECTRUM OF THE BAR AND BAR2 COMPLEXES

Xin Yang, M. Alexander, P. Dagdigian, 1997, physics/9701017.

Formation and photophysics of the van der Waals complex ions [(NO)x(N2O3)y(FB)z]±

Xin Yang, Yihua Hu, Shihe Yang, 2000 .

Photofragmentation studies of small selenium cluster cations Sen+(n=3–8)

M. Loy, Xin Yang, Yihua Hu, 1999 .

Theoretical studies on the chemical decomposition of 5-aza-2′-deoxycytidine: DFT study and Monte Carlo simulation

Jie Ying Gao, Xin Yang, Ying Xue, 2012, Theoretical Chemistry Accounts.

Unsupported Lanthanide-Transition Metal Bonds: Ionic vs Polar Covalent?

Xin Yang, M. Hall, Michael Nippe, 2021, Inorganic chemistry.

Direct experimental observation of the low ionization potentials of guanine in free oligonucleotides by using photoelectron spectroscopy.

Xin Yang, Lai‐Sheng Wang, Xin Yang, 2004, Proceedings of the National Academy of Sciences of the United States of America.

A-Site Diamine Cation Anchoring Enables Efficient Charge Transfer and Suppressed Ion Migration in Bi-based Hybrid Perovskite Single Crystals.

Xudong Wang, D. Kuang, Xin Yang, 2022, Angewandte Chemie.

In search of covalently bound tetra- and penta-oxygen species: a photoelectron spectroscopic and Ab initio investigation of MO4- and MO5- (M = Li, Na, K, Cs).

Lai‐Sheng Wang, Xin Yang, Hua‐Jin Zhai, 2002, Journal of the American Chemical Society.

A selective photo-induced reaction in the ion-molecule complex Mg+–FCH3

Xin Yang, Yihua Hu, Shihe Yang, 2000 .

Theoretical study on the mechanism of self-cleavage reaction of the glmS ribozyme

Xin Yang, Ying Xue, Z. Tian, 2015, Theoretical Chemistry Accounts.

Invoking Side-Chain Functionality for the Mediation of Regioselectivity during Ring-Opening Polymerization of Glucose Carbonates.

Xin Yang, Yen-Nan Lin, K. Wooley, 2020, Journal of the American Chemical Society.

Phase transition and chemical reactivity of 1H-tetrazole under high pressure up to 100 GPa.

H. Mao, Xin Yang, Yajie Wang, 2021, Physical chemistry chemical physics : PCCP.

Scalable High-Pressure Synthesis of sp2-sp3 Carbon Nanoribbon via [4 + 2] Polymerization of 1,3,5-Triethynylbenzene.

Mingxue Tang, H. Mao, Xin Yang, 2021, The journal of physical chemistry letters.

Toward Efficient CO2 Capture Solvent Design by Analyzing the Effect of Chain Lengths and Amino Types to the Absorption Capacity, Bicarbonate/Carbamate, and Cyclic Capacity

Zhiwu Liang, Xin Yang, Ying Xue, 2017 .

QM/MM investigation on 1,3-dipolar cycloadditions of the phthalazinium dicyanomethanide with three different dipolarophiles on water and in solution.

Xin Yang, Ying Xue, 2013, Physical chemistry chemical physics : PCCP.

Mechanistic Insight into the Symmetric Fission of [4Fe−4S] Analogue Complexes and Implications for Cluster Conversions in Iron−Sulfur Proteins

Lai‐Sheng Wang, T. Ichiye, Xin Yang, 2004 .

Solvent-mediated folding of a doubly charged anion.

Xin Yang, Martin Mucha, Pavel Jungwirth, 2004, Journal of the American Chemical Society.

Probing the electronic structure of [2Fe-2S] clusters with three coordinate iron sites by use of photoelectron spectroscopy.

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2005, The journal of physical chemistry. A.

Direct measurement of the hydrogen-bonding effect on the intrinsic redox potentials of [4Fe-4S] cubane complexes.

Lai‐Sheng Wang, T. Ichiye, Xin Yang, 2004, Journal of the American Chemical Society.

Sequential oxidation of the cubane [4Fe--4S] cluster from [4Fe--4S](-) to [4Fe--4S](3+) in Fe(4)S(4)L(n)(-) complexes.

Lai‐Sheng Wang, Xin Yang, Hua‐Jin Zhai, 2004, Journal of the American Chemical Society.

Terminal ligand influence on the electronic structure and intrinsic redox properties of the [Fe4S4]2+ cubane clusters.

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2004, Inorganic chemistry.

Probing the intrinsic electronic structure of the cubane [4Fe-4S] cluster: nature's favorite cluster for electron transfer and storage.

Xin Yang, Toshiko Ichiye, Shuqiang Niu, 2003, Journal of the American Chemical Society.

On the Electronic Structure of [1Fe] Fe−S Complexes from Anionic Photoelectron Spectroscopy

Xin Yang, Lai‐Sheng Wang, Xin Yang, 2003 .

Probing the electronic structure of [MoOS(4)](-) centers using anionic photoelectron spectroscopy.

Lai‐Sheng Wang, Xin Yang, Xue‐Bin Wang, 2002, Journal of the American Chemical Society.

The Role of Water in the Catalyst-Free Aldol Reaction of Water-Insoluble N-Methyl-2,4-thiazolidinedione with N-Methylisatin from QM/MM Monte Carlo Simulations.

Xin Yang, Ying Xue, Fan Zhang, 2017, ChemPhysChem.

An In-Situ Cyanidation Strategy to Access Tetracyanodiacenaphthoanthracene Diimides with High Electron Mobilities Exceeding 10 cm2 V-1 s-1.

Xin Yang, Huajie Chen, Lingli Zhao, 2023, Angewandte Chemie.

Complexities of Regioselective Ring-Opening vs Transcarbonylation-Driven Structural Metamorphosis during Organocatalytic Polymerizations of Five-Membered Cyclic Carbonate Glucose Monomers

Xin Yang, K. Wooley, Guorong Sun, 2022, JACS Au.