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Publications of Yan Alexander Wang
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I. Formal Theory

IA. Mathematical Properties of Density Functionals

  • "From the Hohenberg-Kohn Theory to the Kohn-Sham Equations," Y. A. Wang and P. Xiang, in Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).[PDF]
  • "Are the Unconventional Density Variations Really Unconventional?" Y. A. Zhang and Y. A. Wang, Int. J. Quantum Chem. 109, 3199-3216 (2009).[PDF]
  • "Extension of the Universal Density Functional to the Domain of Unnormalized Densities," F. E. Zahariev and Y. A. Wang, in Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1193-1196 (Brill Academic, Leiden, Netherlands, 2005).[PDF]
  • "Functional Derivative of the Universal Density Functionals in Fock Space," F. E. Zahariev and Y. A. Wang, Phys. Rev. A 70, 042503 (1-18) (2004).[PDF]
  • "Orbital-Free Kinetic-Energy Density Functional Theory," Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Kluwer, Dordrecht, 2000), Chap. 5, pp. 117-184.[PDF]
  • "Improved Lower Bounds for Uncertainty-like Relationships in Many-Body Systems," Y. A. Wang and E. A. Carter, Phys. Rev. A 60, 4153-4155 (1999).[PDF]
  • "The Single-Electron Local Kinetic Energy," Z.-Z. Yang, Y. A. Wang, and S.-B. Liu, Sci. China B 41, 174-181 (1998).[PDF]
  • "Coordinate Scaling and Adiabatic-Connection Formulation in Density-Functional Theory," Y. A. Wang, Phys. Rev. A 56, 1646-1649 (1997).[PDF]
  • "Natural Variables for Density Functionals," Y. A. Wang, Phys. Rev. A 55, 4589-4592 (1997).[PDF]
  • "Padé Approximants in Density-Functional Theory," Y. A. Wang, Chem. Phys. Lett. 268, 76-85 (1997); Erratum, 271, 386 (1997).[PDF]
  • "Laurent Series Expansions in Density-Functional Theory," Y. A. Wang, S. Liu, and R. G. Parr, Chem. Phys. Lett. 267, 14-22 (1997).[PDF]
  • "Uniqueness and Asymptotic Behavior of the Local Kinetic Energy," Z.-Z. Yang, S. Liu, and Y. A. Wang, Chem. Phys. Lett. 258, 30-36 (1996).[PDF]

IB. Mathematical Foundation of Density-Functional Theory

  • "From the Hohenberg-Kohn Theory to the Kohn-Sham Equations," Y. A. Wang and P. Xiang, in Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).[PDF]
  • "Are the Unconventional Density Variations Really Unconventional?" Y. A. Zhang and Y. A. Wang, Int. J. Quantum Chem. 109, 3199-3216 (2009).[PDF]
  • "Extension of the Universal Density Functional to the Domain of Unnormalized Densities," F. E. Zahariev and Y. A. Wang, in Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1193-1196 (Brill Academic, Leiden, Netherlands, 2005).[PDF]
  • "Functional Derivative of the Universal Density Functionals in Fock Space," F. E. Zahariev and Y. A. Wang, Phys. Rev. A 70, 042503 (1-18) (2004).[PDF]
  • "Orbital-Free Kinetic-Energy Density Functional Theory," Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Kluwer, Dordrecht, 2000), Chap. 5, pp. 117-184.[PDF]
  • "The Kohn-Sham Method as a Free Energy Minimization at Infinite Temperature," R. G. Parr and Y. A. Wang, Phys. Rev. A 55, 3226-3228 (1997).[PDF]

II. Method Development

IIA. Orbital-Free Linear-Scaling Density-Functional Methods

  • Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).
  • "From the Hohenberg-Kohn Theory to the Kohn-Sham Equations," Y. A. Wang and P. Xiang, in Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).[PDF]
  • "Perturbative Total Energy Evaluation in Self-Consistent Field Iterations: Tests on Molecular Systems," Y. A. Zhang and Y. A. Wang, J. Chem. Phys. 130, 144116 (1-8) (2009).[PDF]
  • "Accelerating the Convergence of Total Energy Evaluation in Density Functional Theory Calculations," B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (1-5) (2008).[PDF]
  • "Total Energy Evaluation in the Strutinsky Shell Correction Method," B. Zhou and Y. A. Wang, J. Chem. Phys. 127, 064101 (1-5) (2007).[PDF]
  • "An Accurate Total Energy Density Functional," B. Zhou and Y. A. Wang, Int. J. Quantum Chem. 107, 2995-3000 (2007).[PDF]
  • "Orbital-Corrected Orbital-Free Density Functional Theory," B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (1-5) (2006). (Communication) [PDF]
  • "Recovering Orbital Information from Orbital-Free Density Functional Theory," B.-J. Zhou and Y. A. Wang, in Advances in Computational Methods in Sciences and Engineering 2005, Vol. 4 in Lecture Series on Computer and Computational Sciences, edited by T. Simos and G. Maroulis, pp. 1458-1461 (Brill Academic, Leiden, Netherlands, 2005).[PDF]
  • "Orbital-Free Kinetic-Energy Density Functional Theory," Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Kluwer, Dordrecht, 2000), Chap. 5, pp. 117-184.[PDF]

IIB. Transferable Ab Initio Local Pseudopotentials

  • "Transferable Local Pseudopotentials Derived via Inversion of the Kohn-Sham Equations in a Bulk Environment," B.-J. Zhou, Y. A. Wang, and E. A. Carter, Phys. Rev. B 69, 125109 (1-15) (2004).[PDF]

IIC. Embedding Methods for Chemical Processes on Surfaces and at Interfaces

  • "Periodic Density Functional Embedding Theory for Complete Active Space Self-Consistent Field and Configuration Interaction Calculations: Ground and Excited States," T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 116, 42-54 (2002).[PDF]
  • "Reply to the Comment on 'Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles,' Phys. Rev. Lett. 86, 5954 (2001) by Klüner et al.," T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, Phys. Rev. Lett. 88, 209702 (2002).[PDF]
  • "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles," T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, Phys. Rev. Lett. 86, 5954-5957 (2001).[PDF]
  • "Electronic-Structure Calculations by First-Principles Density-Based Embedding of Explicitly Correlated Systems," N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. 110, 7677-7688 (1999).[PDF]
  • "Accurate Ab Initio Energetics of Extended Systems via Explicit Correlation Embedded in a Density-Functional Environment," N. Govind, Y. A. Wang, A. J. R. da Silva, and E. A. Carter, Chem. Phys. Lett. 295, 129-134 (1998).[PDF]

IID. Kinetic-Energy, Exchange-Correlation, and Total Energy Density Functionals

  • Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).
  • "From the Hohenberg-Kohn Theory to the Kohn-Sham Equations," Y. A. Wang and P. Xiang, in Recent Advances in Orbital-Free Density Functional Theory, edited by T. A. Wesołowski and Y. A. Wang (World Scientific, Singapore, 2011).[PDF]
  • "LISTb: a Better Direct Approach to LIST," Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045-3048 (2011).[PDF] (Letter)
  • "Linear-Expansion Shooting Techniques for Accelerating Self-Consistent Field Convergence," Y. A. Wang, C. Y. Yam, Y. K. Chen, and G. H. Chen, J. Chem. Phys. 134, 241103 (1-4) (2011). (Communication) [PDF] Top 11 Most Downloaded Article in JCP in July 2011  (http://jcp.aip.org/features/most_downloaded?month=7&year=2011)
  • "Perturbative Total Energy Evaluation in Self-Consistent Field Iterations: Tests on Molecular Systems," Y. A. Zhang and Y. A. Wang, J. Chem. Phys. 130, 144116 (1-8) (2009).[PDF]
  • "Accelerating the Convergence of Total Energy Evaluation in Density Functional Theory Calculations," B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (1-5) (2008).[PDF]
  • "Total Energy Evaluation in the Strutinsky Shell Correction Method," B. Zhou and Y. A. Wang, J. Chem. Phys. 127, 064101 (1-5) (2007).[PDF]
  • "An Accurate Total Energy Density Functional," B. Zhou and Y. A. Wang, Int. J. Quantum Chem. 107, 2995-3000 (2007).[PDF]
  • "Orbital-Corrected Orbital-Free Density Functional Theory," B. Zhou and Y. A. Wang, J. Chem. Phys. 124, 081107 (1-5) (2006). (Communication) [PDF]
  • "Orbital-Free Kinetic-Energy Density Functional Theory," Y. A. Wang and E. A. Carter, in Theoretical Methods in Condensed Phase Chemistry, edited by S. D. Schwartz (Kluwer, Dordrecht, 2000), Chap. 5, pp. 117-184.[PDF]
  • "Orbital-Free Kinetic-Energy Density Functionals with a Density-Dependent Kernel," Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 60, 16350-16358 (1999); Erratum, 64, 89903 (2001).[PDF]
  • "Orbital-Free Kinetic-Energy Functionals for the Nearly-Free Electron Gas," Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B 58, 13465-13471 (1998); Erratum, 60, 17162-17163 (1999); Erratum, 64, 129901-129902 (2001).[PDF]
  • "Padé Approximants in Density-Functional Theory," Y. A. Wang, Chem. Phys. Lett. 268, 76-85 (1997); Erratum, 271, 386 (1997).[PDF]
  • "Laurent Series Expansions in Density-Functional Theory," Y. A. Wang, S. Liu, and R. G. Parr, Chem. Phys. Lett. 267, 14-22 (1997).[PDF]

IIE. Exact Kohn-Sham Quantities for a Given Density

  • "Transferable Local Pseudopotentials Derived via Inversion of the Kohn-Sham Equations in a Bulk Environment," B.-J. Zhou, Y. A. Wang, and E. A. Carter, Phys. Rev. B 69, 125109 (1-15) (2004).[PDF]
  • "The Kohn-Sham Method as a Free Energy Minimization at Infinite Temperature," R. G. Parr and Y. A. Wang, Phys. Rev. A 55, 3226-3228 (1997).[PDF]

III. State-of-the-Art Applications

IIIA. Computational Chemical Biology

IIIB. Materials and Nano Science

  • "Defected and Substitutionally Doped Nanotubes: Applications in Biosystems, Sensors, Nanoelectronics, and Catalysis," C. S. Yeung, Y. K. Chen, and Y. A. Wang, in Carbon Nanotubes - Growth and Applications, edited by M. Naraghi (InTech, Rijeka, Croatia, 2011), Chap. 5, pp. 97-132.[PDF]
  • "Theoretical Studies of of Aum and PtAun Clusters and Their N2 and O2 Adsorption Complexes," Y. K. Chen, W. Q. Tian, and Y. A. Wang, Int. J. Quantum Chem. 112, 65-77 (2011).[PDF]
  • "Theoretical Studies of Transition-Metal-Doped Single-Walled Carbon Nanotubes," Y. K. Chen, L. V. Liu, W. Q. Tian, and Y. A. Wang, J. Phys. Chem. C 115, 9306-9311 (2011).[PDF]
  • "Lewis Acidity of Pt-Doped Buckybowls, Fullerenes, and Single-Walled Carbon Nanotubes," C. S. Yeung and Y. A. Wang, J. Phys. Chem. C 115, 7153-7163 (2011).[PDF]
  • "Isotope Effects and the Temperature Dependences of the Hyperfine Coupling Constants of Muoniated sec-Butyl Radicals in Condensed Phases," D. G. Flemming, M. D. Bridges, D. J. Arseneau, Y. K. Chen, and Y. A. Wang, J. Phys. Chem. A 115, 2778-2793 (2011).[PDF]
  • "Theoretical Studies of Substitutionally Doped Single-Walled Nanotubes," C. S. Yeung, Y. K. Chen, and Y. A. Wang, J. Nanotechnol. 2010, Article ID 801789, doi:10.1155/2010/801789 (2010). (Review) [PDF]
  • "Density Functional Study of Interaction of Atomic Pt with Pristine and Stone-Wales-Defected Single-Walled Boron Nitride Nanotubes," Y. K. Chen, L. V. Liu, and Y. A. Wang, J. Phys. Chem. C 114, 12382-12388 (2010).[PDF]
  • "Theoretical Studies on Structures, 13C NMR Chemical Shifts, Aromaticity, and Chemical Reactivity of Finite-Length Open-Ended Armchair Single-Walled Carbon Nanotubes," L. V. Liu, W. Q. Tian, Y. K. Chen, Y. A. Zhang, and Y. A. Wang, Nanoscale 2, 254-261 (2010).[PDF]
  • "Electronic Structure and Reactivities of Perfect, Defected, and Doped Single-Walled Carbon Nanotubes", W. Q. Tian, L. V. Liu, Y. K. Chen, and Y. A. Wang, in Trends in Computational Nanomechanics: Transcending Length and Time Scales, edited by T. Dumitrica (Springer, Dordrecht, 2010), Chap. 16, p. 421-471.[PDF]
  • "Ab Initio Studies of the Vacancy Defected Fullerenes and Single-Walled Carbon Nanotubes," L. V. Liu, W. Q. Tian, and Y. A. Wang, Int. J. Quantum Chem. 109, 3441-3456 (2009).[PDF]
  • "Chemistry of Single-Walled Carbon Nanotubes," C. S. Yeung, W. Q. Tian, L. V. Liu, and Y. A. Wang, J. Comput. Theor. Nanosci. 6, 1213-1235 (2009). (Feature Review Article) [PDF]
  • "A Brief Computational Study of Decamethyldizincocene Formation via Decamethylzincocene and Diethylzinc," S. S. Hepperle and Y. A. Wang, J. Phys. Chem. A 112, 9619-9622 (2008). (Letter) [PDF]
  • "Adsorption of Small Gas Molecules onto Pt-doped Single-Walled Carbon Nanotubes," C. S. Yeung, L. V. Liu, and Y. A. Wang, J. Phys. Chem. C 112, 7401-7411 (2008).[PDF]
  • "Theoretical Studies of the Tautomers of Pyridinethiones," Y. A. Zhang, V. Monga, C. Orvig, and Y. A. Wang, J. Phys. Chem. A 112, 3231-3238 (2008).[PDF]
  • "Novel Nanotube-Coordinated Platinum Complexes," C. S. Yeung, L. V. Liu, and Y. A. Wang, J. Comput. Theor. Nanosci. 4, 1108-1119 (2007).[PDF]
  • "Search for Suitable Approximation Methods for Fullerene Structure and Relative Stability Studies: Case Study with C50," W. Q. Tian, J.-K. Feng, Y. A. Wang, and Y. Aoki, J. Chem. Phys. 125, 094105 (1-10) (2006).[PDF]
  • "Electronic Properties and Reactivity of the Doped and Defected Single-Walled Carbon Nanotubes," W. Q. Tian, L. V. Liu, and Y. A. Wang, in Handbook of Theoretical and Computational Nanotechnology, Vol. 9, edited by M. Rieth and W. Schommers (American Scientific, Valencia, California, USA, 2006), Chap. 10, p. 499-524.[PDF]
  • "Ozonization at the Vacancy Defect Site of the Single-Walled Carbon Nanotube," L. V. Liu, W. Q. Tian, and Y. A. Wang, J. Phys. Chem. B 110, 13037-13044 (2006).[PDF]
  • "Electronic Properties and Reactivity of Pt-Doped Carbon Nanotubes," W. Q. Tian, L. V. Liu, and Y. A. Wang, Phys. Chem. Chem. Phys. 8, 3528-3539 (2006). (Invited Article for the Nanoscience and Nanotechnology themed issues) [PDF][HTML]
  • "Chemical Reaction of Nitric Oxides with the 5-1DB Defect of the Single-Walled Carbon Nanotube," L. V. Liu, W. Q. Tian, and Y. A. Wang, J. Phys. Chem. B 110, 1999-2005 (2006).[PDF]
  • "Theoretical Studies of Alkyl Radicals in the NaY and HY Zeolites," K. Ghandi, F. E. Zahariev, and Y. A. Wang, J. Phys. Chem. A 109, 7242-7250 (2005).[PDF]

IIIC. Theoretical Inorganic/Organic/Organometallic Chemistry

  • "First-Principles Computational Studies of the Torsional Potential Energy Surface of the sec-Butyl Radical," Y. K. Chen and Y. A. Wang, Can. J. Chem. 89, 1469-1476 (2011).[PDF]
  • "Theoretical Studies of of Aum and PtAun Clusters and Their N2 and O2 Adsorption Complexes," Y. K. Chen, W. Q. Tian, and Y. A. Wang, Int. J. Quantum Chem. 112, 65-77 (2011).[PDF]
  • "Lewis Acidity of Pt-Doped Buckybowls, Fullerenes, and Single-Walled Carbon Nanotubes," C. S. Yeung and Y. A. Wang, J. Phys. Chem. C 115, 7153-7163 (2011).[PDF]
  • "Isotope Effects and the Temperature Dependences of the Hyperfine Coupling Constants of Muoniated sec-Butyl Radicals in Condensed Phases," D. G. Flemming, M. D. Bridges, D. J. Arseneau, Y. K. Chen, and Y. A. Wang, J. Phys. Chem. A 115, 2778-2793 (2011).[PDF]
  • "Theoretical Calculations of Hyperfine Coupling Constants for Muoniated Butyl Radicals," Y. K. Chen, D. G. Flemming, and Y. A. Wang, J. Phys. Chem. A 115, 2765-2777 (2011).[PDF]
  • "A Brief Computational Study of Decamethyldizincocene Formation via Decamethylzincocene and Diethylzinc," S. S. Hepperle and Y. A. Wang, J. Phys. Chem. A 112, 9619-9622 (2008). (Letter) [PDF]
  • "Theoretical Studies of the Tautomers of Pyridinethiones," Y. A. Zhang, V. Monga, C. Orvig, and Y. A. Wang, J. Phys. Chem. A 112, 3231-3238 (2008).[PDF]
  • "Structure, Bonding and Reactivity of Titanium and Zirconium Amidate Complexes: DFT and X-Ray Crystallographic Studies," R. K. Thomson, F. E. Zahariev, Z. Zhang, B. O. Patrick, Y. A. Wang, and L. L. Schafer, Inorg. Chem. 44, 8680-8689 (2005).[PDF]
  • "Synthesis, Structure, and Computational Studies of Soluble Conjugated Multidentate Macrocycles," A. J. Gallant, J. K.-H. Hui, F. E. Zahariev, Y. A. Wang, and M. J. MacLachlan, J. Org. Chem. 70, 7936-7946 (2005).[PDF]
  • "Dynamics of the Staudinger Reaction," W. Q. Tian and Y. A. Wang, J. Chem. Theory Comput. 1, 353-362 (2005).[PDF]
  • "Mechanisms of Staudinger Reactions within Density Functional Theory," W. Q. Tian and Y. A. Wang, J. Org. Chem. 69, 4299-4308 (2004).[PDF]

IIID. Prediction of Spectra

  • "First-Principles Computational Studies of the Torsional Potential Energy Surface of the sec-Butyl Radical," Y. K. Chen and Y. A. Wang, Can. J. Chem. 89, 1469-1476 (2011).[PDF]
  • "Lewis Acidity of Pt-Doped Buckybowls, Fullerenes, and Single-Walled Carbon Nanotubes," C. S. Yeung and Y. A. Wang, J. Phys. Chem. C 115, 7153-7163 (2011).[PDF]
  • "Isotope Effects and the Temperature Dependences of the Hyperfine Coupling Constants of Muoniated sec-Butyl Radicals in Condensed Phases," D. G. Flemming, M. D. Bridges, D. J. Arseneau, Y. K. Chen, and Y. A. Wang, J. Phys. Chem. A 115, 2778-2793 (2011).[PDF]
  • "Theoretical Calculations of Hyperfine Coupling Constants for Muoniated Butyl Radicals," Y. K. Chen, D. G. Flemming, and Y. A. Wang, J. Phys. Chem. A 115, 2765-2777 (2011).[PDF]
  • "Vibrational Assignment and Proton Tunneling in Pyridine-Pyridinium Complexes," S. F. Tayyari, S. J. Mahdizadeh, S. Holakoei, and Y. A. Wang, J. Mol. Struct. 971, 39-46 (2010).[PDF]
  • "The Nature of Intramolecular Hydrogen Bond in 2-Nitromalonaldehyde," S. F. Tayyari, M. Zahedi-Tabrizi, H. Azizi-Toopkanloo, S. S. Hepperle, and Y. A. Wang, Chem. Phys. 368, 62-65 (2010).[PDF]
  • "Theoretical Studies on Structures, 13C NMR Chemical Shifts, Aromaticity, and Chemical Reactivity of Finite-Length Open-Ended Armchair Single-Walled Carbon Nanotubes," L. V. Liu, W. Q. Tian, Y. K. Chen, Y. A. Zhang, and Y. A. Wang, Nanoscale 2, 254-261 (2010).[PDF]
  • "Theoretical Studies of the Tautomers of Pyridinethiones," Y. A. Zhang, V. Monga, C. Orvig, and Y. A. Wang, J. Phys. Chem. A 112, 3231-3238 (2008).[PDF]
  • "Structure and Vibrational Assignment of the Enol Form of 1-Chloro-1,1-Difluoro-Pentane-2,4-Dione," S. F. Tayyari, A. Najafi, R. Afzali, S. Emamian, and Yan Alexander Wang, J. Mol. Struct. 878, 10-21 (2008).[PDF]
  • "Structure and Vibrational Assignment of the Enol Form of 3-Chloro-Pentane-2,4-Dione," S. F. Tayyari, M. Zahedi-Tabrizi, R. Afzali, S. Laleh, H.-A. Mirshahi, and Y. A. Wang, J. Mol. Struct. 873, 79-88 (2008).[PDF]
  • "Structure and Vibrational Assignment of 3,4-Diacetyl-2,5-Hexanedione: A Density Functional Study," S. F. Tayyari, M. Zahedi-Tabrizi, S. Laleh, Z. Moosavi-Tekyeh, H. Rahemi, and Y. A. Wang, J. Mol. Struct. 827, 176-187 (2007).[PDF]
  • "Vibrational Assignment and Structure of Trifluorobenzoylacetone: A Density Fuctional Theoretical Study," S. F. Tayyari, M. Vakili, A.-R. Nekoei, H. Rahemi, and Y. A. Wang, Spectrochim. Acta A 66, 626-636 (2007).[PDF]
  • "Vibrational Assignment and Structure of Dibenzoylmethane: A Density Fuctional Theoretical Study," S. F. Tayyari, H. Rahemi, A. R. Nekoei, M. Zahedi-Tabrizi, and Y. A. Wang, Spectrochim. Acta A 66, 394-404 (2007).[PDF]
  • "Conformational Stability, Molecular Structure, and Intramolecular Hydrogen Bonding of Thenoyltrifluoroacetone," S. F. Tayyari, A.-R. Nekoei, M. Vakili, M. Hassanpour, and Y. A. Wang, J. Theor. Comput. Chem. 5, 647-664 (2006).[PDF]
  • "Theoretical Studies of Alkyl Radicals in the NaY and HY Zeolites," K. Ghandi, F. E. Zahariev, and Y. A. Wang, J. Phys. Chem. A 109, 7242-7250 (2005).[PDF]
  • "Valence Orbital Electron Momentum Distributions for Oxygen: Comparison of EMS Measurements with Theory," J. Rolke, Y. Zheng, C. E. Brion, Y. A. Wang, and E. R. Davidson, Chem. Phys. 230, 153-186 (1998).[PDF]
  • "Ab Initio Calculations on Excited Molecular Ions of Ethylene and Acetylene," E. R. Davidson and Y. A. Wang, Aust. J. Phys. 49, 247-260 (1996).[PDF]
  • "Momentum Profiles for Open-Shell Molecules: Studies of the HOMO's of NO, O2, and NO2 by Electron Momentum Spectroscopy and SCF, Post-Hartree-Fock and DFT Calculations," J. Rolke, N. Cann, Y. Zheng, B. P. Hollebone, C. E. Brion, Y. A. Wang, and E. R. Davidson, Chem. Phys. 201, 1-21 (1995).[PDF]
  • "Correlation States of Ethylene," S. J. Desjardins, A. D. O. Bawagan, Z. F. Liu, K. H. Tan, Y. Wang, and E. R. Davidson, J. Chem. Phys. 102, 6385-6399 (1995).[PDF]
  • "Valence Electron Momentum Distributions of Ethylene: Comparison of EMS Measurements with near Hartree-Fock Limit, Configuration Interaction and Density Functional Theory Calculations," B. P. Hollebone, J. J. Neville, Y. Zheng, C. E. Brion, Y. Wang, and E. R. Davidson, Chem. Phys. 196, 13-35 (1995).[PDF]
  • "Study of Correlation States of Acetylene by Synchrotron Photoelectron Spectroscopy," M. S. Moghaddam, S. J. Dejardins, A. D. O. Bawagan, K. H. Tan, Y. Wang, and E. R. Davidson, J. Chem. Phys. 103, 10537-10547 (1995).[PDF]
  • "The Interesting Photon Energy Dependence of a Correlation Peak of Ethylene," S. J. Desjardins, A. D. O. Bawagan, K. H. Tan, Y. Wang, and E. R. Davidson, Chem. Phys. Lett. 227, 519-526 (1994).[PDF]
  • "An Electronic Structure Study of Acetone by Electron Momentum Spectroscopy: A Comparison with SCF, MRSD-CI and Density Functional Theory," Y. Zheng, J. J. Neville, C. E. Brion, Y. Wang, and E. R. Davidson, Chem. Phys. 188, 109-129 (1994).[PDF]
  • "An Investigation of the Outermost Orbital Momentum Distributions of Formaldehyde, Acetaldehyde and Acetone, by Electron Momentum Spectroscopy and the Quantum Chemical Calculations at the SCF and MRSD-CI Levels," B. P. Hollebone, P. Duffy, C. E. Brion, Y. Wang, and E. R. Davidson, Chem. Phys. 178, 25-38 (1993).[PDF]

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