2010

Feng, H. ; Allen, W. D. The Problematic C2H4 + F2 Reaction Barrier. Journal of Chemical Physics 2010, 132, 094304: 1–8.
Gerbig, D. ; Reisenauer, H. P. ; Wu, C. - H. ; Ley, D. ; Allen, W. D. ; Schreiner, P. R. Phenylhydroxycarbene. Journal of the American Chemical Society 2010, 132, 7273–7275.
Mátyus, E. ; Fábri, C. ; Szidarovszky, T. ; Czakó, G. ; Allen, W. D. ; Császár, A. G. Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules. Journal of Chemical Physics 2010, 133, 034113: 1–14.
Miller, J. A. ; Klippenstein, S. J. ; Georgievskii, Y. ; Harding, L. B. ; Allen, W. D. ; Simmonett, A. C. Reactions between Resonance-Stabilized Radicals: Propargyl + Allyl. Journal of Physical Chemistry A 2010, 114, 4881–4890.
King, R. A. ; Siddiqi, A. ; Allen, W. D. ; Schaefer III, H. F. Chemistry as a Function of the Fine-Structure Constant and the Electron-Proton Mass Ratio. Physical Review A 2010, 81, 042523: 1–9.
Jaeger, H. M. ; Schaefer III, H. F. ; Demaison, J. ; Császár, A. G. ; Allen, W. D. Lowest-Lying Conformers of Alanine: Pushing Theory to Ascertain Precise Energetics and Semiexperimental Re Structures. Journal of Chemical Theory and Computation 2010, 6, 3066-3078.
Allen, W. D. ; Schaefer III, H. F. Counterfactual Quantum Chemistry of Water. In Water and Life: The Unique Properties of H2O; Lynden-Bell, R. M. ; Morris, C. ; Barrow, J. D. ; Finney, J. L. ; Harper, Charles, J. ; Water and Life: The Unique Properties of H2O; Taylor & Francis: Boca Raton, FL, 2010; pp. 119–134.
Allen, W. D. ; Császár, A. G. The Composite Focal-Point Analysis (FPA) Approach. In Molecular Quantum Mechanics: From Methylene to DNA and Beyond; Bartlett, R. J. ; Crawford, T. Daniel, ; Head-Gordon, M. ; Sherrill, D. C. ; Molecular Quantum Mechanics: From Methylene to DNA and Beyond; Brandon's Printing: Atlanta, GA, 2010.
Allen, W. D. ; Császár, A. G. Quantum Theory of Equilibrium Molecular Structures. In Equilibrium Molecular Structures; Demaison, J. ; Császár, A. G. ; Boggs, J. E. ; Equilibrium Molecular Structures; Taylor & Francis: Boca Raton, FL, 2010.

2009

Simmonett, A. C. ; Stibrich, N. J. ; Papas, B. N. ; Schaefer III, H. F. ; Allen, W. D. Barrier to Linearity and Anharmonic Force Field of the Ketenyl Radical. Journal of Physical Chemistry A 2009, 113, 11643–11650.
Wilke, J. J. ; Lind, M. C. ; Schaefer III, H. F. ; Császár, A. G. ; Allen, W. D. Conformers of Gaseous Cysteine. Journal of Chemical Theory and Computation 2009, 5, 1511–1523.
Simmonett, A. C. ; Schaefer, H. F. ; Allen, W. D. Enthalpy of Formation and Anharmonic Force Field of Diacetylene. Journal of Chemical Physics 2009, 130, 044301: 1–10.
Wheeler, S. E. ; Houk, K. N. ; v. Schleyer, P. R. ; Allen, W. D. A Hierarchy of Homodesmotic Reactions for Thermochemistry. Journal of the American Chemical Society 2009, 131, 2547–2560.
Prochnow, E. ; Evangelista, F. A. ; Schaefer III, H. F. ; Allen, W. D. ; Gauss, J. Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model. Journal of Chemical Physics 2009, 131, 064109: 1–12.
Evangelista, F. A. ; Simmonett, A. C. ; Schaefer III, H. F. ; Mukherjee, D. ; Allen, W. D. A Companion Perturbation Theory for State-Specific Multireference Coupled Cluster Methods. Physical Chemistry Chemical Physics 2009, 11, 4728–4741.
Schreiner, P. R. ; Reisenauer, H. P. ; Mátyus, E. ; Császár, A. G. ; Siddiqi, A. ; Simmonett, A. C. ; Allen, W. D. Infrared Signatures of the NCCO Radical. Physical Chemistry Chemical Physics 2009, 11, 10385–10390.

2008

Evangelista, F. A. ; Simmonett, A. C. ; Allen, W. D. ; Schaefer III, H. F. ; Gauss, J. Triple Excitations in State-Specific Multireference Coupled Cluster Theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n Methods to Model Systems. Journal of Chemical Physics 2008, 128, 124104: 1–13.
Schreiner, P. R. ; Reisenauer, H. P. ; Pickard IV, F. C. ; Simmonett, A. C. ; Allen, W. D. ; Mátyus, E. ; Császár, A. G. Capture of Hydroxymethylene and Its Fast Disappearance through Tunnelling. Nature 2008, 453, 906-909.
Galabov, B. ; Nikolova, V. ; Wilke, J. J. ; Schaefer III, H. F. ; Allen, W. D. Origin of the SN2 Benzylic Effect. Journal of the American Chemical Society 2008, 130, 9887–9896.
Wilke, J. J. ; Allen, W. D. ; Schaefer III, H. F. Establishment of the C2H5 + O2 Reaction Mechanism: A Combustion Archetype. Journal of Chemical Physics 2008, 128, 074308: 1–9.
Wheeler, S. E. ; Allen, W. D. ; Schaefer III, H. F. On the Convergence of Z-averaged Perturbation Theory. Journal of Chemical Physics 2008, 128, 074107: 1–11.
Czakó, G. ; Mátyus, E. ; Simmonett, A. C. ; Császár, A. G. ; Schaefer III, H. F. ; Allen, W. D. Anchoring the Absolute Proton Affinity Scale. Journal of Chemical Theory and Computation 2008, 4, 1220–1229.

2007

Wheeler, S. E. ; Robertson, K. A. ; Allen, W. D. ; Schaefer III, H. F. ; Bomble, Y. J. ; Stanton, J. F. Thermochemistry of Key Soot Formation Intermediates: C3H3 Isomers. Journal of Physical Chemistry A 2007, 111, 3819–3830.
Kasalová, V. ; Allen, W. D. ; Schaefer III, H. F. ; Czinki, E. ; Császár, A. G. Molecular Structures of the Two Most Stable Conformers of Free Glycine. Journal of Computational Chemistry 2007, 28, 1373–1383.
Simmonett, A. C. ; Evangelista, F. A. ; Allen, W. D. ; Schaefer III, H. F. In Search of Definitive Signatures of the Elusive NCCO Radical. Journal of Chemical Physics 2007, 127, 014306: 1–9.
Crawford, D. T. ; Sherrill, D. C. ; Valeev, E. F. ; Fermann, J. T. ; King, R. A. ; Leininger, M. L. ; Brown, S. T. ; Janssen, C. L. ; Seidl, E. T. ; Kenny, J. P. ; Allen, W. D. PSI3: An Open-Source Ab Initio Electronic Structure Package. Journal of Computational Chemistry 2007, 28, 1610–1616.
Evangelista, F. A. ; Allen, W. D. ; Schaefer III, H. F. Coupling Term Derivation and General Implementation of State-Specific Multireference Coupled Cluster Theories. Journal of Chemical Physics 2007, 127, 024102: 1–17.
Zhang, X. ; Maccarone, A. T. ; Nimlos, M. R. ; Kato, S. ; Bierbaum, V. M. ; Ellison, B. G. ; Ruscic, B. ; Simmonett, A. C. ; Allen, W. D. ; Schaefer III, H. F. Unimolecular Thermal Fragmentation of Ortho-Benzyne. Journal of Chemical Physics 2007, 126, 044312: 1–20.
Czinki, E. ; Császár, A. G. ; Magyarfalvi, G. ; Schreiner, P. R. ; Allen, W. D. Secondary Structures of Peptides and Proteins via NMR Chemical-Shielding Anisotropy (CSA) Parameters. Journal of the American Chemical Society 2007, 129, 1568–1577.
Kasalová, V. ; Allen, W. D. ; Schaefer III, H. F. ; Pillai, E. D. ; Duncan, M. A. Model Systems for Probing Metal Cation Hydration: The V+(H2O) and ArV+(H2O) Complexes. Journal of Physical Chemistry A 2007, 111, 7599–7610.
Belau, L. ; Wheeler, S. E. ; Ticknor, B. W. ; Ahmed, M. ; Leone, S. R. ; Allen, W. D. ; Schaefer III, H. F. ; Duncan, M. A. Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory. Journal of the American Chemical Society 2007, 129, 10229–10243.
Allen, W. D. Commentary on the SQM Technique. In Molecular Quantum Mechanics: Analytic Gradients and Beyond, Selected Papers of P. Pulay; Császár, A. G. ; Fogarasi, G. ; Schaefer III, H. F. ; Szalay, P. G. ; Molecular Quantum Mechanics: Analytic Gradients and Beyond, Selected Papers of P. Pulay; ELTE Institute of Chemistry: Budapest, Hungary, 2007.

2006

Evangelista, F. A. ; Allen, W. D. ; Schaefer III, H. F. High-Order Excitations in State-Universal and State-Specific Multireference Coupled Cluster Theories: Model Systems. Journal of Chemical Physics 2006, 125, 154113: 1–16.
Allen, W. D. ; Bodi, A. ; Szalay, V. ; Császár, A. G. Adiabatic Approximations to Internal Rotation. Journal of Chemical Physics 2006, 124, 224310: 1–9.
Moran, D. ; Simmonett, A. C. ; Leach III, F. E. ; Allen, W. D. ; v. Schleyer, P. R. ; Schaefer III, H. F. Popular Theoretical Methods Predict Benzene and Arenes to be Nonplanar. Journal of the American Chemical Society 2006, 128, 9342-9343.

2005

Schreiner, P. R. ; Reisenauer, H. P. ; Sattelmeyer, K. W. ; Allen, W. D. H–C–SiH3: Direct Generation and Spectroscopic Identification of Ethylidene’s Cousin. Journal of the American Chemical Society 2005, 127, 12156–12157.
Gonzales, J. M. ; Allen, W. D. ; Schaefer III, H. F. Model Identity SN2 Reactions CH3X + X (X = F, Cl, CN, OH, SH, NH2, PH2): Marcus Theory Analyzed. Journal of Physical Chemistry A 2005, 109, 10613-10628.
Schuurman, M. S. ; Allen, W. D. ; v. Schleyer, P. R. ; Schaefer III, H. F. The Highly Anharmonic BH5 Potential Energy Surface Characterized in the Ab Initio Limit. Journal of Chemical Physics 2005, 122, 104302: 1–12.
Sergeev, A. V. ; Goodson, D. Z. ; Wheeler, S. E. ; Allen, W. D. On the Nature of the Møller-Plesset Critical Point. Journal of Chemical Physics 2005, 123, 064105: 1–11.
Schuurman, M. S. ; Allen, W. D. ; Schaefer III, H. F. The Ab Initio Limit Quartic Force Field of BH3. Journal of Computational Chemistry 2005, 26, 1106–1112.
Wannere, C. S. ; Corminboeuf, C. ; Allen, W. D. ; Schaefer III, H. F. ; v. Schleyer, P. R. Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators. Organic Letters 2005, 7, 1457–1460.

2004

Allen, W. D. ; Czinki, E. ; Császár, A. G. Molecular Structure of Proline. Chemistry – A European Journal 2004, 10, 4512–4517.
Wheeler, S. E. ; Allen, W. D. ; Schaefer III, H. F. Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5. Journal of Chemical Physics 2004, 121, 8800–8813.
DeYonker, N. J. ; Yamaguchi, Y. ; Allen, W. D. ; Pak, C. ; Schaefer III, H. F. ; Peterson, K. A. Low-Lying Electronic States of FeNC and FeCN: A Theoretical Journey into Isomerization and Quartet/Sextet Competition. Journal of Chemical Physics 2004, 120, 4726–4741.
Schuurman, M. S. ; Muir, S. R. ; Allen, W. D. ; Schaefer III, H. F. Toward Subchemical Accuracy in Computational Thermochemistry: Focal Point Analysis of the Heat of Formation of NCO and [H,N,C,O] Isomers. Journal of Chemical Physics 2004, 120, 11586–11599.
DeKock, R. L. ; McGuire, M. J. ; Piecuch, P. ; Allen, W. D. ; Schaefer III, H. F. ; Kowalski, K. ; Kucharski, S. A. ; Musial, M. ; Bonner, A. R. ; Spronk, S. A. ; Lawson, D. B. ; Laursen, S. L. The Electronic Structure and Vibrational Spectrum of Trans-HNOO. Journal of Physical Chemistry A 2004, 108, 2893–2903.
Schreiner, P. R. ; Reisenauer, H. P. ; Allen, W. D. ; Sattelmeyer, K. W. Triplet H–C–SiHCl2: Combined Matrix-IR and CCSD(T) Identification, and the Role of the Open-Shell Singlet State. Organic Letters 2004, 6, 1163–1166.

2003

Gonzales, J. M. ; Pak, C. ; Cox, S. R. ; Allen, W. D. ; Schaefer III, H. F. ; Császár, A. G. ; Tarczay, G. Definitive Ab Initio Studies of Model SN2 Reactions CH3X + F (X = F, Cl, CN, OH, SH, NH2, PH2). Chemistry – A European Journal 2003, 9, 2173–2192.
Valeev, E. F. ; Allen, W. D. ; Hernandez, R. ; Sherrill, D. C. ; Schaefer III, H. F. On the Accuracy Limits of Orbital Expansion Methods: Explicit Effects of k-Functions on Atomic and Molecular Energies. Journal of Chemical Physics 2003, 118, 8594–8610.
Kenny, J. P. ; Allen, W. D. ; Schaefer III, H. F. Complete Basis Set Limit Studies of Conventional and R12 Correlation Methods: The Silicon Dicarbide (SiC2) Barrier to Linearity. Journal of Chemical Physics 2003, 118, 7353–7365.

2002

Petraco, N. D. K. ; Allen, W. D. ; Schaefer III, H. F. Fragmentation Path for Hydrogen Atom Dissociation from Methoxy Radical. Journal of Chemical Physics 2002, 116, 10229–10237.
Hahndorf, I. ; Lee, Y. T. ; Kaiser, R. I. ; Vereecken, L. ; Peeters, J. ; Bettinger, H. F. ; Schreiner, P. R. ; v. Schleyer, P. R. ; Allen, W. D. ; Schaefer, H. F. A Combined Crossed-Beam, Ab Initio, and Rice-Ramsperger-Kassel-Marcus Investigation of the Reaction of Carbon Atoms C(3Pj) with Benzene, C6H6(X1A1g) and d6<. Journal of Chemical Physics 2002, 116, 3248–3262.

2001

Leininger, M. L. ; Sherrill, D. C. ; Allen, W. D. ; Schaefer III, H. F. Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices. Journal of Computational Chemistry 2001, 22, 1574–1589.
Valeev, E. F. ; Allen, W. D. ; Schaefer III, H. F. ; Császár, A. G. ; East, A. L. L. Interlocking Triplet Electronic States of Isocyanic Acid: Sources of Nonadiabatic Photofragmentation Dynamics. Journal of Physical Chemistry A 2001, 105, 2716–2730.
Valeev, E. F. ; Allen, W. D. ; Schaefer III, H. F. ; Császár, A. G. The Second-Order Møller-Plesset Limit for the Barrier to Linearity of Water. Journal of Chemical Physics 2001, 114, 2875–2878.
Gonzales, J. M. ; Cox, S. R. ; Brown, S. T. ; Allen, W. D. ; Schaefer III, H. F. Assessment of Density Functional Theory for Model SN2 Reactions: CH3X + F (X = F, Cl, CN, OH, SH, NH2, PH2). Journal of Physical Chemistry A 2001, 105, 11327–11346.
Császár, A. G. ; Tarczay, G. ; Leininger, M. L. ; Polyansky, O. L. ; Tennyson, J. ; Allen, W. D. Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces. In Spectroscopy from Space; Demaison, J. ; Sarka, K. ; Spectroscopy from Space; Kluwer: Dordrecht, 2001; pp. 317–339.

2000

Rienstra-Kiracofe, J. C. ; Allen, W. D. ; Schaefer III, H. F. The C2H5 + O2 Reaction Mechanism: High-Level Ab Initio Characterizations. Journal of Physical Chemistry A 2000, 104, 9823–9840.
Aarset, K. ; Császár, A. G. ; Sibert III, E. L. ; Allen, W. D. ; Schaefer III, H. F. ; Klopper, W. ; Noga, J. Anharmonic Force Field, Vibrational Energies, and Barrier to Inversion of SiH3. Journal of Chemical Physics 2000, 112, 4053–4063.
Leininger, M. L. ; Allen, W. D. ; Schaefer III, H. F. ; Sherrill, D. C. Is Møller-Plesset Perturbation Theory a Convergent Ab Initio Method?. Journal of Chemical Physics 2000, 112, 9213–9222.
East, A. L. L. ; Allen, W. D. Comment on ‘High-Level Ab Initio and Density Functional Study of the CH + NO Reaction Product Branching’. Journal of Physical Chemistry A 2000, 104, 1362–1362.
King, R. A. ; Allen, W. D. ; Schaefer III, H. F. On Apparent Quantized Transition-State Thresholds in the Photofragmentation of Acetaldehyde. Journal of Chemical Physics 2000, 112, 5585–5592.
Allen, W. D. ; Császár, A. G. ; Yamaguchi, Y. ; Schaefer III, H. F. Ab Initio Determination of Accurate Ground Electronic State Potential Energy Hypersurfaces for Small Molecules. In Computational Molecular Spectroscopy; Jensen, P. ; Bunker, P. R. ; Computational Molecular Spectroscopy; Wiley: New York, 2000; pp. 15–68.

1999

Tarczay, G. ; Császár, A. G. ; Klopper, W. ; Szalay, V. ; Allen, W. D. ; Schaefer III, H. F. The Barrier to Linearity of Water. Journal of Chemical Physics 1999, 110, 11971–11981.

1998

Császár, A. G. ; Allen, W. D. ; Schaefer III, H. F. In Pursuit of the Ab Initio Limit for Conformational Energy Prototypes. Journal of Chemical Physics 1998, 108, 9751–9764.
Leininger, M. L. ; Sherrill, D. C. ; Allen, W. D. ; Schaefer III, H. F. Benchmark Configuration Interaction Spectroscopic Constants for X1Σg+ C2 and X1Σ+ CN+. Journal of Chemical Physics 1998, 108, 6717–6721.
King, R. A. ; Allen, W. D. ; Ma, B. ; Schaefer III, H. F. Fragmentation Surface of Triplet Ketene. Faraday Discussions 1998, 110, 23–50.

1997

Allinger, N. L. ; Fermann, J. T. ; Allen, W. D. ; Schaefer III, H. F. The Torsional Conformations of Butane: Definitive Energetics from Ab Initio Methods. Journal of Chemical Physics 1997, 106, 5143–5150.
Klippenstein, S. J. ; Allen, W. D. Variable Reaction Coordinate Direct RRKM theory. Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics 1997, 101, 423–437.
Nielsen, I. M. B. ; Allen, W. D. ; Császár, A. G. ; Schaefer III, H. F. Toward Resolution of the Silicon Dicarbide (SiC2) Saga: Ab Initio Excursions in the Web of Polytopism. Journal of Chemical Physics 1997, 107, 1195–1211.
Ignatyev, I. S. ; Xie, Y. ; Allen, W. D. ; Schaefer III, H. F. Mechanism of the C2H5 + O2 Reaction. Journal of Chemical Physics 1997, 107, 141–155.
Crawford, D. T. ; Stanton, J. F. ; Allen, W. D. ; Schaefer III, H. F. Hartree-Fock Orbital Instability Envelopes in Highly Correlated Single-Reference Wave Functions. Journal of Chemical Physics 1997, 107, 10626–10632.

1996

Xie, Y. ; Allen, W. D. ; Yamaguchi, Y. ; Schaefer III, H. F. Is the Oxywater Radical Cation More Stable Than Neutral Oxywater?. Journal of Chemical Physics 1996, 104, 7615–7623.
Miller, D. M. ; Allen, W. D. ; Schaefer, H. F. The electron affinity of CF3. Molecular Physics 1996, 88, 727–739.
Sherrill, D. C. ; Brandow, C. G. ; Allen, W. D. ; Schaefer III, H. F. Cyclopropyne and Silacyclopropyne: A World of Difference. Journal of the American Chemical Society 1996, 118, 7158–7163.
Klippenstein, S. J. ; East, A. L. L. ; Allen, W. D. A High Level Ab Initio Map and Direct Statistical Treatment of the Fragmentation of Singlet Ketene. Journal of Chemical Physics 1996, 105, 118–140.
Császár, A. G. ; Allen, W. D. The Effect of 1s Correlation on De, re, and ωe of First-Row Diatomics. Journal of Chemical Physics 1996, 104, 2746–2748.
Allen, W. D. ; Császár, A. G. ; Szalay, V. ; Mills, I. M. General Derivative Relations for Anharmonic Force Fields. Molecular Physics 1996, 89, 1213–1221.

1995

East, A. L. L. ; Allen, W. D. ; Klippenstein, S. J. The Anharmonic Force Field and Equilibrium Molecular Structure of Ketene. Journal of Chemical Physics 1995, 102, 8506–8532.

1994

Klippenstein, S. J. ; East, A. L. L. ; Allen, W. D. A First Principles Theoretical Determination of the Rate Constant for the Dissociation of Singlet Ketene. Journal of Chemical Physics 1994, 101, 9198–9201.
Wladkowski, B. D. ; East, A. L. L. ; Mihalick, J. E. ; Allen, W. D. ; Brauman, J. I. The Proton-Transfer Surface of CH3OHF. Journal of Chemical Physics 1994, 100, 2058–2088.
Wladkowski, B. D. ; Allen, W. D. ; Brauman, J. I. The SN2 Identity Exchange Reaction F + CH3F → FCH3 + F: Definitive Ab Initio Predictions. Journal of Physical Chemistry 1994, 98, 13532–13540.
Allen, W. D. Ab Initio Methods for Vibrational Analyses: Rigorous Quantum Mechanical Foundations. In Proceedings of the Fourteenth International Conference on Raman Spectroscopy; Yu, N. - T. ; Li, X. - Y. ; Proceedings of the Fourteenth International Conference on Raman Spectroscopy; John Wiley & Sons: Chicester, 1994; p. 218.

1993

East, A. L. L. ; Allen, W. D. The Heat of Formation of NCO. Journal of Chemical Physics 1993, 99, 4638–4650.
Klepeis, N. E. ; East, A. L. L. ; Császár, A. G. ; Allen, W. D. ; Lee, T. J. ; Schwenke, D. W. The [FHCl] Molecular Anion: Structural Aspects, Global Surface, and Vibrational Eigenspectrum. Journal of Chemical Physics 1993, 99, 3865–3897.
East, A. L. L. ; Johnson, C. S. ; Allen, W. D. Characterization of the X1A′ State of Isocyanic Acid. Journal of Chemical Physics 1993, 98, 1299–1328.
Allen, W. D. ; Császár, A. G. On the Ab Initio Determination of Higher-Order Force Constants at Nonstationary Reference Geometries. Journal of Chemical Physics 1993, 98, 2983–3015.
Allen, W. D. ; East, A. L. L. ; Császár, A. G. Ab Initio Anharmonic Vibrational Analyses of Non-Rigid Molecules. In Structures and Conformations of Non-Rigid Molecules; Laane, J. ; Dakkouri, M. ; van der Veken, B. ; Oberhammer, H. ; Structures and Conformations of Non-Rigid Molecules; Kluwer Academic Publishers: Dordrecht, Netherlands, 1993; pp. 343–373.

1992

Wladkowski, B. D. ; Lim, K. F. ; Allen, W. D. ; Brauman, J. I. The SN2 Identity Exchange Reaction ClCH2CN + Cl→ Cl + ClCH2CN: Experiment and Theory. Journal of the American Chemical Society 1992, 114, 9136–9153.
Allen, W. D. ; Császár, A. G. ; Horner, D. A. The Puckering Inversion Barrier and Vibrational Spectrum of Cyclopentene. A Scaled Quantum Mechanical Force Field Algorithm. Journal of the American Chemical Society 1992, 114, 6834–6849.

1991

Horner, D. A. ; Allen, W. D. ; Császár, A. G. ; Schaefer III, H. F. The Sodium Superoxide Radical: X2A2 and A2B2 Potential Energy Surfaces. Chemical Physics Letters 1991, 186, 346–355.

1990

Allen, W. D. ; Yamaguchi, Y. ; Császár, A. G. ; Clabo, D. Allen, J. ; Remington, R. B. ; Schaefer III, H. F. A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher-Derivative Methods. Linear Polyatomic Molecules. Chemical Physics 1990, 145, 427–466.

1989

Allen, W. D. ; Horner, D. A. ; DeKock, R. L. ; Remington, R. B. ; Schaefer III, H. F. The Lithium Superoxide Radical: Symmetry Breaking Phenomena and Potential Energy Surfaces. Chemical Physics 1989, 133, 11–45.

1988

Thiel, W. ; Scuseria, G. ; Schaefer III, H. F. ; Allen, W. D. The Anharmonic Force Fields of HOF and F2O. Journal of Chemical Physics 1988, 89, 4965–4975.
Lee, T. J. ; Rice, J. E. ; Allen, W. D. ; Remington, R. B. ; Schaefer III, H. F. How Bent Can a Benzene Be? The Molecular Structure, Infrared Spectrum and Energetics of [6]Paracyclophane. Chemical Physics 1988, 123, 1–25.
Clabo, D. Allen, J. ; Allen, W. D. ; Remington, R. B. ; Yamaguchi, Y. ; Schaefer III, H. F. A Systematic Study of Molecular Vibrational Anharmonicity and Vibration-Rotation Interaction by Self-Consistent-Field Higher-Derivative Methods. Asymmetric Top Molecules. Chemical Physics 1988, 123, 187–239.
Allen, W. D. ; Schaefer III, H. F. Reaction Paths for the Dissociation a3A″ CH2CO →X3B1 CH2 + X1Σ+CO. Journal of Chemical Physics 1988, 89, 329–344.

1987

Rice, J. E. ; Lee, T. J. ; Remington, R. B. ; Allen, W. D. ; Clabo, D. Allen, J. ; Schaefer III, H. F. [5]Paracyclophane: An Important Example of Ring Strain and Aromaticity in Hydrocarbon Compounds. Journal of the American Chemical Society 1987, 109, 2902–2909.
Hess, B. Andes, J. ; Allen, W. D. ; Michalska, D. ; Schaad, L. J. ; Schaefer III, H. F. An Ab Initio Study of the Vibrational Spectrum of Bicyclo[1.1.0]but-1(3)-ene. Journal of the American Chemical Society 1987, 109, 1615–1621.

1986

Allen, W. D. ; Schaefer III, H. F. Geometrical Structures, Force Constants, and Vibrational Spectra of SiH, SiH2, SiH3, and SiH4. Chemical Physics 1986, 108, 243–274.
Janssen, C. L. ; Allen, W. D. ; Schaefer III, H. F. ; Bowman, J. M. The Infrared Spectrum of the Hydrogen Bifluoride Anion: Unprecedented Variation with Level of Theory. Chemical Physics Letters 1986, 131, 352–358.
Allen, W. D. ; Schaefer III, H. F. Ab Initio Studies of the Low-Lying Electronic States of Ketene. Journal of Chemical Physics 1986, 84, 2212–2225.
Allen, W. D. ; Bertie, J. E. ; Falk, V. M. ; Hess, B. Andes, J. ; Mast, G. B. ; Othen, D. A. ; Schaad, L. J. ; Schaefer III, H. F. The Experimental Vibrational Spectra, Vibrational Assignment, and Normal Coordinate Analysis of Thiirane-h4 and Thiirane-d4 and cis- and trans-1,2-Dideuteriothiirane: Ab Initio Theoretical IR Spectr. Journal of Chemical Physics 1986, 84, 4211–4227.

1979

Allen, W. D. ; Jones, M. M. ; Mitchell, W. C. ; Wilson, D. J. Adsorbing Colloid Flotation of Cu(II) with a Chelating Surfactant. Separation Science and Technology 1979, 14, 769–776.