Jack Simons

PUBLICATIONS LIST

1969 through 2015

 

 

 

 

 1

J. Simons, and J. E. Harriman, First and Second-Order Density Matrices of Symmetry-Projected Single-Determinant Wavefunctions, J. Chem. Phys., 51, 296-301 (1969)

 

 

 2

J. Simons, and J. E. Harriman, Construction of Approximately N-Representable Density Matrices, Phys. Rev. A, 2,1034-1046 (1970)

 

 

 3

J. Simons, Construction of Approximately N-Representable Density Matrices. Comments on Non-Orthogonal Spin Geminals, Basis Augmentation, and Error Bounds, Chem. Phys. Lett., 10, 94-98 (1971)

 

 

 4

J. Simons, Direct Calculation of First- and Second-Order Density Matrices. The Higher RPA Method, J. Chem. Phys., 55, 1218-1230 (1971)

 

 

 5

J. Simons, The Effect of Chemical Reaction on Diffusion, Chem. Phys. Lett., 12, 454-456 (1972)

 

 

 6

J. Simons, Diffusion of Optically Pumped Molecules as a Tool for Probing the Interaction of Excited Species, Chem. Phys. Lett., 14, 586-591 (1972)

 

 

 7

J. Simons, The Use of Explicitly Correlated, Partially Antisymmetric Wave Functions in Atomic and Molecular Calculations, Int. J. Quant. Chem., VI, 439-448 (1972)

 

 

 8

J. Simons, Energy-shift Theory of Low-Lying Excited Electronic States of Molecules, J. Chem. Phys., 57, 3787-3792 (1972)

 

 

 9

J. Simons, An Exactly Soluble Kinetic Equation for a Chemical Reaction:  Evaluation of Several Approximation Schemes, Chem. Phys., 2, 27-40 (1973)

 

 

 10

J. Simons, Equilibrium Concentration Fluctuations in Open Reactive Systems, Chem. Phys. Lett., 22, 619-621 (1973)

 

 

 11

J. Simons, Direct Analytical Calculation of First-Order Density Matrix Elements through Third-Order, J. Chem. Phys., 59, 2439-2440 (1973)

 

 

 12

J. Simons, and W. D. Smith, Theory of Electron Affinities of Small Molecules, J. Chem. Phys., 58, 4899-4907 (1973)

 

 

 13

J. Simons, The Self-Consistent Determination of the Ion and Neutral Molecule Wavefunctions in a Theory of Electron Affinities and Ionization Potentials, Chem. Phys. Lett., 25, 122-128 (1974)

 

 

 14

T.–T. Chen, W. D. Smith, and J. Simons, Theoretical Studies of Molecular Ions. Vertical Ionization Potentials of the Nitrogen Molecule, Chem. Phys. Lett., 26, 296-300 (1974)

 

 

 15

W. D. Smith, T.–T. Chen, and J. Simons, Theoretical Studies of Molecular Ions. Vertical Detachment Energy of OH,Chem. Phys. Lett., 27, 499-502 (1974)

 

 

 16

W. D. Smith, T.–T. Chen, and J. Simons, Theoretical Studies of Molecular Ions. Vertical Ionization Potentials of Hydrogen Fluoride, J. Chem. Phys., 61, 2670-2674 (1974)

 

 

 17

R. Imai, T.–T. Chen, and J. Simons, Direct Calculation of Density Matrices:  Natural Orbitals and Occupation Numbers of Model Conjugated Molecules, Int. J. Quant. Chem. Symp., 8, 323-333 (1974)

 

 

 18

K. M. Griffing, and J. Simons,  Theoretical Studies of Molecular Ions. The Ionization Potential and Electron Affinity of BH, J. Chem. Phys., 62, 535-540 (1975)

 

 

 19

J. Kenney, and J. Simons, Theoretical Studies of Molecular Ions: BeH,J. Chem. Phys., 62, 592-599 (1975)

 

 

 20

J. Simons, A Prediction of Anomalous Behavior in Experimental Photoionization Cross Sections, J. Chem. Phys., 63, 3179-3180 (1975)

 

 

 21

K. Griffing, J. Kenney, J. Simons, and K. Jordan, Theoretical Predictions of Stable Negative Ions:  HF, LiH, NaH,J. Chem. Phys., 63, 4073-4075 (1975)

 

 

 22

P. Jørgensen, and J. Simons, A Complete Treatment of the Electron Propagator through Third Order, J. Chem. Phys., 63, 5302-5304 (1975)

 

 

 23

T.–T. Chen, J. Simons, and K. D. Jordan, Analysis of the Equation-of-Motion Theory of Electron Affinities and Ionization Potentials, Chem. Phys., 14, 145-158 (1976)

 

 

 24

J. Simons, Quantum Chemistry, J. Chem. Ed., 53, A134-A136 (1976)

 

 

 25

J. Simons, and P. Jørgensen, Perturbative Solution of Equations of Motion for Excitation and Ionization Processes, J. Chem. Phys., 64, 1413-1418 (1976)

 

 

 26

K. D. Jordan, and J. Simons, Theoretical Studies of Molecular Ions: Be2,J. Chem. Phys., 65, 1601-1602 (1976)

 

 

 27

K. Griffing, and J. Simons, Theoretical Studies of Molecular Ions. Ionization Potentials of CN and BO,J. Chem. Phys., 64, 3610-3614 (1976)

 

 

 28

J. Simons, The Electron Propagator and Superoperator Resolvent, J. Chem. Phys., 64, 4541-4543 (1976)

 

 

 29

E. Andersen, and J. Simons, A Calculation of the Electron Affinity of the Lithium Molecule, J. Chem. Phys., 64, 4548-4550 (1976)

 

 

 30

K. D. Jordan, K. M. Griffing, J. Kenney, E. L. Andersen, and J. Simons, Theoretical Study of Stable Negative Ions of Polar Molecules: NaH, LiH, LiF, BeO,  J. Chem. Phys., 64, 4730-4740 (1976)

 

 

 31

E. Andersen, and J. Simons, A Calculation of the Photodetachment Energy of NH2,J. Chem. Phys., 65, 5393-5397 (1976)

 

 

 32

R. P. Blickensderfer, W. H. Breckenridge, and J. Simons, The Diffusion Theory of Imprisonment of Atomic Resonance Radiation at Low Opacities, J. Phys. Chem., 80, 653-659 (1976)

 

 

 33

J. Simons, Theoretical Studies of Negative Molecular Ions, Ann. Rev. Phys. Chem., 28, 15-45 (1977)

 

 

 34

J. F. Liebman, D. L. Yeager, and J. Simons, A Simple Approach to Predicting Resonance Levels, Chem. Phys. Lett., 48, 227-232 (1977)

 

 

 35

J. Simons, A Note on Differences Between Operator-Level and Function-Level Equations of Motion, Int. J. Quant. Chem., XII, 227-229 (1977)

 

 

 36

J. Simons, A Survey of Some Theoretical Studies of Negative Ions, Int. J. Quant. Chem., XI, 971-978 (1977)

 

 

 37

J. McHale, and J. Simons, Excess Electrons in Condensed Media. A Model for Migration in Dilute Molecular Solutions, J. Chem. Phys., 67, 389-398 (1977)

 

 

 38

E. Andersen, and J. Simons, An Analysis of the Natural Orbital Theory of Ionization Potentials, J. Chem. Phys., 69, 1067-1069 (1977)

 

 

 39

K. D. Jordan, and J. Simons, Electronic Structure of Small Metal Clusters.  I. Anions of Be2, Be3, and Be4, J. Chem. Phys., 67, 4027-4037 (1977)

 

 

 40

E. Andersen, and J. Simons, A Calculation of the Electron Detachment Energy of NO2,J. Chem. Phys., 66, 2427-2430 (1977)

 

 

 41

E. Dalgaard, and J. Simons, Equations-of-Motion Formulation of Many-Body Perturbation Theory, J. Phys. B: Atom. Molec. Phys., 10, 2767-2779 (1977)

 

 

 42

J. Simons, An Observation Concerning Electronically Excited Retinal, Proc. Natl. Acad. Sci. USA, 74, 3375-3376 (1977)

 

 

 43

J. Simons, Nature of the Autodetaching Sub 2P1/2 Threshold states of the Alkali Anions, Int. J. Quant. Chem., XIV, 333-336 (1978)

 

 

 44

J. Simons, Dynamics of Molecules in Contact with an External Medium at Equilibrium, Int. J. Quant. Chem., XIII, 553-562 (1978)

 

 

 45

A. Banerjee, R. Shepard, and J. Simons, One-Particle Green's Function with Multiconfiguration Reference States, Int. J. Quant. Chem. Symp., 12, 389-404 (1978)

 

 

 46

J. W. Kenney, III, J. Simons, G. D. Purvis, and R. J. Bartlett, Low-Lying Electronic States of Unsaturated Carbenes.  Comparison with Methylene, J. Am. Chem. Soc., 100, 6930-6936 (1978)

 

 

 47

A. Banerjee, and J. Simons, Excess Electrons in Condensed Media: Theory of Optical Absorption Spectrum in Molecular Solutions, J. Chem. Phys., 68, 415-432 (1978)

 

 

 48

J. McHale, A. Banerjee, and J. Simons, J. Spectroscopy of Binary Solutions. The Benzene-Iodine Charge-Transfer Spectrum, Chem. Phys., 69, 1406-1417 (1978)

 

 

 49

J. McHale, and J. Simons, Diffusion of Excess Electrons in One- and Two-Component Molecular Solutions. A Theoretical Model, J. Chem. Phys., 68, 1695-1700 (1978)

 

 

 50

R. Shepard, K. D. Jordan, and J. Simons, Electronic Structure of Small Metal Clusters. II. Anions of Li2, LiNa, and Na2, J. Chem. Phys., 69, 1788-1789 (1978)

 

 

 51

A. Banerjee, and J. Simons, Electronic Spectroscopy in Condensed Media: Spectra of Styrene and Cyclooctatetraene Anions, J. Chem. Phys., 69, 5538-5544 (1978)

 

 

 52

J. Simons, Theoretical Studies of Negative Molecular Ions, Theoretical Chemistry: Advances and Perspectives, Vol.3, Academic Press Inc. (1978)

 

 

 53

A. Banerjee, J. W. Kenney, III and J. Simons, Polarization Green's Function with Multiconfiguration Self-Consistent-Field Reference States, Int. J. Quant. Chem., XVI, 1209-1237 (1979)

 

 

 54

R. Shepard, A. Banerjee, and J. Simons, Electronic Structure of the Lowest 1A1 and 3B1 States of Cyclopropenylidene, J. Amer. Chem. Soc., 101, 6174-6178 (1979)

 

 

 55

A. Banerjee, and J. Simons, Electronic Spectroscopy in Condensed Media: The Lowest n-π* Transition of the Solvated Nitrite Anion, J. Chem. Phys., 101, 60-67 (1979)

 

 

 56

B. K. Janousek, J. I. Brauman, and J. Simons, An Experimental and Theoretical Determination of the Electron Affinity of the Ethynyl Radical, HC2, J. Chem. Phys., 71, 2057-2061 (1979)

 

 

 57

J. McHale, and J. Simons, Line shapes of Charge-Transfer Spectra, J. Chem. Phys., 70, 4974-4981 (1979)

 

 

 58

J. Simons, The Complex Coordinate Rotation Method and Exterior Scaling:  A Simple Example, Int. J. Quant. Chem. Symp., 14, 113-121 (1980)

 

 

 59

R. Shepard, and J. Simons, Multiconfigurational Wavefunction Optimization Using the Unitary Group Method, Int. J. Quant. Chem. Symp., 14, 211-228 (1980)

 

 

 60

R. Shepard, and J. Simons, The Electronic Structure of Singlet Cyclopentadienylidene, Int. J. Quant. Chem. Symp., 14, 349-353 (1980)

 

 

 61

Z. Bacic, and J. Simons, Application of the Coordinate Rotation Method to Metastable Atom- Diatom Scattering Resonances, Int. J. Quant. Chem. Symp., 14, 467-475 (1980)

 

 

 62

J. Simons, Should One Use Complex Basis Functions in Coordinate Rotation Calculations on Molecules?, J. Chem. Phys., 73, 992-993 (1980)

 

 

 63

Monte Carlo Simulation of Small Hydrate Clusters of NO2, A. Banerjee, R. Shepard, and J. Simons, J. Chem. Phys., 73, 1814-1826 (1980)

 

 

 64

J. McHale, and J. Simons, Analysis of the 'Charge Resonance' Transition in Anthracene Dimer Anion, J. Chem. Phys., 72, 425-428 (1980)

 

 

 65

R. A. Donnelly, and J. Simons, Complex Coordinate Rotation of the Electron Propagator, J. Chem. Phys., 73, 2858-2866 (1980)

 

 

 66

K. D. Jordan, and J. Simons, Comment on the Electronic Structure of Small Beryllium and Magnesium Clusters and Their Anions, J. Chem. Phys., 72, 2889-2890 (1980)

 

 

 67

P. Kaijser, and J. Simons, Shift-Potential Approaches for Determining Shape Resonances in Atoms: 2P Be and Mg,Phys. Rev. A, 21, 1093-1099 (1980)

 

 

 68

N. Adams, W. H. Breckenridge, and J. Simons, A Theoretical Study of the Reaction of Mg (3s3p 3P) with H2, Chem. Phys., 56, 327-335 (1981)

 

 

 69

A. Banerjee, and J. Simons, The Coupled-Cluster Method with a Multiconfiguration Reference State, Int. J. Quant. Chem., XIX, 207-216 (1981)

 

 

 70

J. Simons, The Siegert Method in Resonance Scattering. Relation to L2 Methods, Int. J. Quant. Chem., XX, 779-780 (1981)

 

 

 71

A. Banerjee, and J. Simons, Electronic Spectroscopy in Condensed Media. Monte-Carlo Simulation of Spectral Properties of the Aqueous Nitrite Ion, J. Am. Chem. Soc., 103, 2180-2186 (1981)

 

 

 72

J. Simons, Propensity Rules for Vibration-Induced Electron Detachment of Anions, J. Am. Chem. Soc., 103, 3971-3976 (1981)

 

 

 73

D. Goldfield, and J. Simons, Low-Lying Electronic States of HCF and HCF, J. Chem. Phys., 85, 659-661 (1981)

 

 

 74

J. Simons, Resonance State Lifetimes from Stabilization Graphs, J. Chem. Phys., 75, 2465-2467 (1981)

 

 

 75

E. S. Nielsen, and J. Simons, Coordinate Rotated TDHF Excitation Energies Li– 1S ® 1P, Int. J. Quant. Chem., XXII, 275-288 (1982)

 

 

 76

D. T. Chuljian, J. Ozment, and J. Simons, Intramolecular Energy Transfer and Predissociation in C-State HCN, Int. J. Quant. Chem., 16, 435-444 (1982)

 

 

 77

J. Simons, Electron Propagator Studies of Molecular Anions, Int. J. Quant. Chem. Symp., 16, 575-581 (1982)

 

 

 78

Z. Bacic, and J. Simons, Complex Coordinate Rotation Calculation of Branching Ratios, Int. J. Quant. Chem., XXI, 727-739 (1982)

 

 

 79

D. Chuljian, and J. Simons, Photofragment Spectrum of C-State HCN Theoretical Interpretation, J. Am. Chem. Soc., 104, 646-652 (1982)

 

 

 80

R. Shepard, I. Shavitt, and J. Simons Comparison of the Convergence Characteristics of Some Iterative Wave Function Optimization Methods, , J. Chem. Phys., 76, 543-557 (1982)

 

 

 81

A. Banerjee, D. Mukherjee, and J. Simons, Resolvent Operator Approach to Many-Body Perturbation Theory. I. Closed Shells, J. Chem. Phys., 76, 1972-1978 (1982)

 

 

 82

A. Banerjee, D. Mukherjee, and J. Simons, Resolvent Operator Approach to Many-Body Perturbation Theory. II. Open Shells, J. Chem. Phys., 76, 1979-1994 (1982)

 

 

 83

A. Banerjee, D. Mukherjee, and J. Simons, Resolvent Operator Approach to Many-Body Perturbation Theory. III. Applications, J. Chem. Phys., 76, 1995-2002 (1982)

 

 

 84

A. Banerjee, and J. Simons, Applications of Multiconfigurational Coupled-Cluster Theory, J. Chem. Phys., 76, 4548-4559 (1982)

 

 

 85

K. D. Jordan, and J. Simons, On the Lowest Sigma and Pi Anion States of Be2, J. Chem. Phys., 77, 5250-5252 (1982)

 

 

 86

Z. Bacic, and J. Simons, Resonance Energies and Lifetimes from Stabilization-Based Methods, J. Phys. Chem., 86, 1192-1200 (1982)

 

 

 87

J. Simons, Photon Absorption:  Classical Treatment of Nuclear Motion, J. Phys. Chem., 86, 3615-3620 (1982)

 

 

 88

A. Banerjee, and J. Simons, A Test of Multiconfigurational Coupled-Cluster Theory on Be (1S) + H2 (X1Sg+) ® BeH2(1A1), Chem. Phys., 81, 297-302 (1983)

 

 

 89

D. T. Chuljian, and J. Simons, Coordinate Rotation Studies of H, He, Be, Mg Resonances: Basis Set and Configuration List Dependence, Int. J. Quant. Chem., XXIII, 1723-1738 (1983)

 

 

 90

D. T. Chuljian, J. Ozment, and J. Simons, Dissociation of Vibronic States of C-1A' DCN: Quantum Treatment, J. Chem. Phys., 80, 176-185 (1984)

 

 

 91

P. Jørgensen, and J. Simons, Ab Initio Analytical Molecular Gradients and Hessians, J. Chem. Phys., 79, 334-357 (1983)

 

 

 92

J. Simons, and P. Jørgensen, First and Second Anharmonicities of the MCSCF Energy, J. Chem. Phys., 79, 3599-3600 (1983)

 

 

 93

W. H. Fink, A. Banerjee, and J. Simons, A Multiconfigurational Self-Consistent-Field Group Function Method for Problems with Repeating Potentials, J. Chem Phys., 79, 6104-6111 (1983)

 

 

 94

J. Simons, P. Jørgensen, H. Taylor, and J. Ozment, Walking on Potential Energy Surfaces, J. Phys. Chem., 87, 2745-2753 (1983)

 

 

 95

J. Simons, Roles Played by Metastable States in Chemistry, ‘Resonances in Electron-Molecule Scattering, Van der Waals Complexes, and Reactive Chemical Dynamics’, ACS Symposium Series, 3-16 (1984)

 

 

 96

A. Banerjee, J. O. Jensen, J. Simons, and R. Shepard, MC SCF Molecular Gradients and Hessians: Computational Aspects, Chem. Phys., 87, 203-214 (1984)

 

 

 97

A. Banerjee, and J. Simons, Multiconfiguration Coupled Cluster Calculations for Excited States: Applications to Model Systems, Chem. Phys., 87, 215-221 (1984)

 

 

 98

J. Simons, P. Jørgensen, and T. U. Helgaker, Higher Molecular-Deformation Derivatives of the Configuration-Interaction Energy, Chem. Phys., 86, 413-432 (1984)

 

 

 99

J. Simons, and P. Jørgensen, Geometrical Derivatives of Dipole Moments and Polarizabilities, Int. J. Quant. Chem., XXV, 1135-1150 (1984)

 

 

 100

P. K. Acharya, Rick A. Kendall, and J. Simons, Vibration-Induced Electron Detachment in Molecular Anions, J. Am. Chem. Soc., 106, 3402-3407 (1984)

 

 

 101

D. O'Neal, H. Taylor, and J. Simons, Potential Surface Walking and Reaction Paths for C2v Be + H2 ® BeH2 ® Be + 2H(1A1), J. Phys. Chem., 88, 1510-1513 (1984)

 

 

 102

P. Acharya, R. Kendall, and J. Simons, Vibration-Induced Electron Ejection in Molecular Anions, SASP 84 (1984)

 

 

 103

J. Simons, Configuration Interaction Energy Derivatives, ‘Geometrical Derivatives of Energy Surfaces and Molecular Properties’, P. Jørgensen, and J. Simons, eds., D. Reidel Publishing Company (1985)

 

 

 104

J. Ozment, D. Chuljian, and J. Simons, Semiclassical Vibrational Wavefunctions for Electronically Excited DCN: A Highly Quantum Mechanical System, J. Chem. Phys., 82, 4199-4220 (1985)

 

 

 105

A. Banerjee, J. O. Jensen, and J. Simons, Translational and Rotational Symmetries in Integral Derivatives, J. Chem. Phys., 82, 4566-4576 (1985)

 

 

 106

A. Banerjee, J. O. Jensen, and J. Simons, Translation-Rotation Invariance for N-Particle Systems: Internal Coordinates and Search for Stationary Points in Reduced Spaces, J. Chem. Phys., 83, 3500-3506 (1985)

 

 

 107

P. K. Acharya, R. Kendall, and J. Simons, Associative Electron Detachment: O + H ® OH + e, J. Chem. Phys., 83, 3888-3893 (1985)

 

 

 108

A. Banerjee, N. Adams, J. Simons, and R. Shepard, Search for Stationary Points on Surfaces, J. Phys. Chem., 89, 52-57 (1985)

 

 

 109

H. Taylor, and J. Simons, Imposition of Geometrical Constraints on Potential Energy Surface Walking Procedures, J. Phys. Chem., 89, 684-688 (1985)

 

 

 110

R. F. Frey, J. O. Jensen, and J. Simons, Rotational Predissociation of Model Atom-Diatom Complexes, J. Phys. Chem., 89, 788-797 (1985)

 

 

 111

J. O. Jensen, A. Banerjee, and J. Simons, Translational and Rotational Symmetries in Integral Derivatives of Arbitrary Order, Chem. Phys., 102, 45-54 (1986)

 

 

 112

J. O. Jensen, A. Banerjee, and J. Simons, Translational and Rotational Symmetries in Third Integral Derivatives, Ind. Acad. of Sci., 96, 127-134 (1986)

 

 

 113

R. F. Frey, and J. Simons, Resonance State Energies and Lifetimes via Analytic Continuation of Stabilization Graphs, J. Chem. Phys., 84, 4462-4469 (1986)

 

 

 114

D. T. Chuljian, J. Ozment, and J. Simons, Application of Spectral Quantization to Metastable States of C 1A' DCN, J. Chem. Phys., 85, 5826-5837 (1986)

 

 

 115

H. Taylor, and J. Simons, A Different View of Molecular Electronic Transitions, J. Phys. Chem., 90, 580-583 (1986)

 

 

 116

J. Simons, and J. F. Liebman, Carbenes: A Study in Quantitative and Qualitative, Int.-Chapter 3 ‘Theory Molecular Structure and Energetics’, Vol. 1, ed. A. Greenberg, and J. F. Liebman, Verlag Chemie, 51-99 (1986)

 

 

 117

M. R. Hoffmann, and J. Simons, Analytical Energy Gradients for Unitary Coupled-Cluster Theory, Chem. Phys. Lett., 142, 451-454 (1987)

 

 

 118

J. Simons, and K. D. Jordan, Ab Initio Electronic Structure of Anions, Chem. Rev., 87, 535-555 (1987)

 

 

 119

A. Banerjee, A. Quigley, R. G. Frey, D. Johnson, and J. Simons, Monte Carlo Simulations of Small Ion-Pair Hydrate Clusters: NO2: Li+ (H2O)n,  J. Am. Chem. Soc., 109, 1038-1043 (1987)

 

 

 120

Ab Initio Studies of the Structures and Energies of the H(H2O) and H(H2O) 2 Complexes, G. Chalasinski, R. A. Kendall, and J. Simons, J. Chem. Phys., 87, 2965-2975 (1987)

 

 

 121

G. Chalasinski, D. J. Funk, J. Simons, and W. H. Breckenridge, Møller-Plesset Perturbation Theory for Van der Waals Complexes Bound by Electron Correlation Effects: Ground States of the Ar and Mg Dimers, J. Chem. Phys., 87, 3569-3579 (1987)

 

 

 122

J. A. Nichols, and J. Simons, Theoretical Study of C2 and C2: X 1Sg+, a 3Pu, X 2Sg+ and B 2Su+ Potentials, J. Chem. Phys., 86, 6972-6981 (1987)

 

 

 123

R. F. Frey, and J. Simons, Fragmentation Dynamics of Solvent Clustered Ion Pairs, J. Phys. Chem., 91, 2818-2825 (1987)

 

 

 124

G. Chalasinski, R. A. Kendall, and J. Simons, Ab Initio Studies of the Structure and Energetics of the H(H2) Complex, J. Phys. Chem., 91, 6151-6158 (1987)

 

 

 125

J. F. Liebman, J. S. Chickos, and J. Simons, Aspects of the Estimation of Physical Properties of Boron Compounds by the Use of Isoelectronic and Plemeioelectronic Analogies, ‘Molecular Structure and Energetics’, Vol. 5, ed. A. Greenberg, R. E. Williams, and J. F. Liebman (1987)

 

 

 126

Van der Waals Minima in Excited States by Møller-Plesset Perturbation Theory: The a3Su+ State of He2 and the 3S State of MgHe, G. Chalasinski, and J. Simons, Chem. Phys. Lett., 148, 289-295 (1988)

 

 

 127

M. R. Hoffmann, and J. Simons, A Unitary Multiconfigurational Coupled-Cluster Method: Theory and Applications, J. Chem. Phys., 88, 993-1002 (1988)

 

 

 128

D. O'Neal, and J. Simons, Vibration-Induced Electron Detachment in Acetaldehyde Enolate Anion, J. Phys. Chem., 93, 58-61 (1988)

 

 

 129

G. Chalasinski, R. A. Kendall, H. Taylor, and J. Simons, Propensity Rules for Vibration-Rotation Induced Electron Detachment of Diatomic Anions: Application to NH ® NH + e, J. Phys. Chem., 92, 3086-3091 (1988)

 

 

 130

M. Gutowski, H. Taylor, R. Hernandez, and J. Simons, ‘Double-Rydberg’ Molecular Anions, J. Phys. Chem., 92, 6179-6182 (1988)

 

 

 131

D. W. O'Neal, and J. Simons, Application of Cholesky - Like Matrix Decomposition Methods to the Evaluation of Atomic - Orbital Integrals and Integral Derivatives, Int. J. Quant. Chem., XXXVI, 673-688 (1989)

 

 

 132

D. J. Funk, W. H. Breckenridge, J. Simons, and G. Chalasinski, MPPT Calculation of Alkaline Earth - Rare Gas Complexes: Ground States of MgHe and MgAr, J. Chem. Phys., 91, 1114-1120 (1989)

 

 

 133

M. R. Hoffmann, and J. Simons, A Potentially Size-Consistent Multiconfiguration-Based Coupled Electron Pair Approximation, J. Chem. Phys., 90, 3671-3679 (1989)

 

 

 134

J. Simons, Modified Rotationally Adiabatic Model for Rotational Autoionization of Dipole-Bound Molecular Anions, J. Chem. Phys., 91, 6858-6865 (1989)

 

 

 135

R. A. Kendall, J. Simons, M. Gutowski, and G. Chalasinski, Ab Initio Energy and Structure of H(H2)2, J. Phys. Chem., 93, 621-625 (1989)

 

 

 136

J. Simons, Size Extensivity Correction for CAS MCSCF-CI Energies, J. Phys. Chem., 93, 626-627 (1989)

 

 

 137

Ch. Walling, and J. Simons, Two Innocent Chemists Look at Cold Fusion, J. Phys. Chem., 93, 4693-4696 (1989)

 

 

 138

J. Olsen, P. Jørgensen, and J. Simons, Passing the One Billion Limit in Full Configuration Interaction (FCI) Calculations,  Chem. Phys. Lett., 169, 463-472 (1990)

 

 

 139

Strategies for Walking on Potential Energy Surfaces Using Local Quadratic Approximations, J. Nichols, and J. Simons, Int. J. Quant. Chem. Symp., 24, 263-276 (1990)

 

 

 140

J. A. Nichols, H. Taylor, P. P. Schmidt, and J. Simons, Walking on Potential Energy Surfaces, J. Chem. Phys., 92, 340-346 (1990)

 

 

 141

M. Gutowski, and J. Simons, Lifetimes of Electronically Metastable Double-Rydberg Anions: FH2,J. Chem. Phys., 93, 2546-2553 (1990)

 

 

 142

M. Gutowski, and J. Simons, Double-Rydberg Anions: Ground-State Electronic and Geometric Stabilities, J. Chem. Phys., 93, 3874-3880 (1990)

 

 

 143

J. Simons, Cold Fusion - Recent Status and a New Door for Science, ‘Proceedings from the International Hi-Tech Forum’, Osaka, Japan, 3-13 (1990)

 

 

 144

J. Simons, and M. Gutowski, Double-Rydberg Molecular Anions, Chem. Rev., 91, 669-677 (1991)

 

 

 145

K. Bak, J. Boatz, and J. Simons, First Order Geometrical Response Equations for State Averaged Multiconfigurational Self Consistent Field (SA-MCSCF) Wavefunctions, Inter. J. Quant. Chem., XL, 361-378 (1991)

 

 

 146

J. Simons, There Are No Such Things as Orbitals, Act Two!, J. Chem. Ed., 68, 131-132 (1991)

 

 

 147

R. Hernandez, and J. Simons, Electronic Energies, Geometries, and Vibrational Frequencies of the Ground and Low-Lying Excited States of the Boron Trimer, J. Chem. Phys., 94, 2961-2967 (1991)

 

 

 148

J. Simons, A Rigorous Upper Bound Energy for the Unitary Coupled Electron Pair Approximation (CEPA) Method, J. Chem. Phys., 94, 5252 (1991)

 

 

 149

J. Simons, An Experimental Chemist's Guide to Ab Initio Quantum Chemistry, J. Phys. Chem., 95, 1017-1029 (1991)

 

 

 150

J. A. Nichols, R. A. Kendall, S. J. Cole, and J. Simons, Theoretical Study of Anion-Molecule Interactions: H + HF ® H2 + F,J. Phys. Chem., 95, 1074-1076 (1991)

 

 

 151

X.–CH. Wang, J. Nichols, M. Feyereisen, M. Gutowski, J. Boatz, A. D. J. Haymet, and J. Simons, Ab Initio Quantum Chemistry Study of Formamide - Formamidic Acid Tautomerization, J. Phys. Chem., 95, 10419-10424 (1991)

 

 

 152

J. Anchell, M. Gutowski, J. Nichols, and J. Simons, SCF Potential Energy Surfaces for Hydrogen Atom Pairs Within Small Palladium Clusters, Int. J. Quant. Chem., 41, 793-810 (1992)

 

 

 153

J. Simons, and P. B. Armentrout, Understanding Heterolytic Bond Cleavage, J. Am. Chem. Soc., 114, 8327-8333 (1992)

 

 

 154

A. I. Boldyrev, V. Zhdankin, J. Simons, and P. Stang, Macrocyclic Square Planar Tetraalkynyl Tetraiodonium Salts: Structure, Stabilities and Vibrational Frequencies via Ab Initio Calculations, J. Am. Chem. Soc., 114, 10569-10572 (1992)

 

 

 155

J. Simons, Why Equivalent Bonds Appear As Distinct Peaks in Photoelectron Spectra, J. Chem. Ed., 69, 522-528 (1992)

 

 

 156

A. I. Boldyrev, and J. Simons, Is TeF82– the MXn2– Dianion with the Largest Electron Detachment Energy (5 eV)?, J. Chem. Phys., 97, 2826-2827 (1992)

 

 

 157

M. Feyereisen, M. Gutowski, J. Simons, and J. Almlöf, Relative Stabilities of Fullerene, Cumulene, and Polyacetylene Structures for C­n;  n = 18 – 60, J. Chem. Phys., 96, 2926-2932 (1992)

 

 

 158

M. Feyereisen, J. Nichols, J. Oddershede, and J. Simons, Direct  Atomic-Orbital  Based  TDHF  Calculations  of  Frequency  Dependent  Polarizabilities, J. Chem. Phys., 96, 2978-2987 (1992)

 

 

 159

A. I. Boldyrev, and J. Simons, Ab Initio Study of Geometrically Metastable Multiprotonated Species: MHnk+, J. Chem. Phys., 97, 4272-4281 (1992)

 

 

 160

J. Boatz, M. Gutowski, and J. Simons, Ab Initio  Potential Energy Surfaces for Cd (1P) + H2 ® CdH (X 2S+) + H, HCdH (X1Sg+), Cd (3P) + H2, and Cd (1S)+ H + H, J. Chem. Phys., 96, 6555-6564 (1992)

 

 

 161

A. I. Boldyrev, and J. Simons, Theoretical Search of Large Rydberg Molecules: NH3CH3, NH2(CH3)2, NH(CH3)3 and N(CH3)4, J. Chem. Phys., 97, 6621-6627 (1992)

 

 

 162

R. Hernandez, and J. Simons, Interactions of the B3 Cluster with H Atoms and H2 Molecules, J. Chem. Phys., 96, 8251-8257 (1992)

 

 

 163

E. Earl, R. Hernandez, and J. Simons, The B3Li Molecule's Electronic and Geometrical Structure, J. Chem. Phys., 97, 8357-8360 (1992)

 

 

 164

J. Nichols, M. Gutowski, S. J. Cole, and J. Simons, Reaction  Potential  Surface  for  B+ (1S) + H2  (1Sg+) ® HBH+ (1Sg+), BH+ (2S) + H (2S), J. Phys. Chem., 96, 644-650 (1992)

 

 

 165

A.I. Boldyrev, and J. Simons, Rydberg Bonding in (NH4)2, J. Phys. Chem., 96, 8840-8843 (1992)

 

 

 166

K. L. Bak, and J. Simons, Geometrical Linear Responses and Directional Energy Derivatives for Energetically Degenerate MCSCF Electronic Functions, Theor. Chim. Act., 82, 7-27 (1992)

 

 

 167

J. A. Boatz, K. L. Bak, and J. Simons, Ab Initio Studies of Ground and Excited Electronic States of MgAr, CdAr, and BeAr, Theor. Chim. Act., 83, 209-225 (1992)

 

 

 168

J. Nichols, and J. Simons, Frequency Dependent Polarizability of -CC- Linked Para- Nitroaniline Monomer through Pentamer, Chem. Phys. Lett., 210, 471-476 (1993)

 

 

 169

X. Wang, J. Facelli, and J. Simons,  Ab Initio Study of the Internal Rotation Barrier of Formamide and the Formamide-H2O Complex, Int. J. Quant. Chem., 45, 123-132 (1993)

 

 

 170

J. Simons, Finding Transition States When Second-Order Jahn-Teller Instability Occurs, Int. J. Quant. Chem., 48, 211-218 (1993)

 

 

 171

J. Rusho, J. Nichols, and J. Simons, Second-Order Jahn-Teller Instability and the Activation Energy for Al+ (1S) + H2 ® AlH+ (2S+) + H, Int. J. Quant. Chem., 48, 309-317 (1993)

 

 

 172

M. Gutowski, M. Roberson, J. Rusho, and J. Simons, Collisional Energy Transfer in Bimolecular Ion-Molecule Dynamics, J. Chem. Phys., 99, 2601-2615 (1993)

 

 

 173

B. Fernandez, P. Jørgensen, and J. Simons, Interpretation of the Hyperfine Coupling Constants of the Boron Trimer in Rare Gas Matrices, J. Chem. Phys., 98, 3060-3065 (1993)

 

 

 174

S. Bililign, M. Gutowski, J. Simons, and B. Breckenridge, Singlet-to-Triplet Energy Transfer via 1P1 / 3S1+ Curve Crossings in Group 2 and 12 Metal- Atom/Rare-Gas Systems, J. Chem. Phys., 99, 3815-3822 (1993)

 

 

 175

A. I. Boldyrev, and J. Simons, Vertical and Adiabatical Ionization Potentials of MHK+1 Anions. Ab Initio Study of the Structure and Stability of Hypervalent MHk+1 Molecules, J. Chem. Phys., 99, 4628-4637 (1993)

 

 

 176

A. I. Boldyrev, and J. Simons, Theoretical Search for Small Linear Doubly Charged Anions, J. Chem. Phys., 98, 4745-4752 (1993)

 

 

 177

B. Fernandez, P. Jørgensen, E. A. McCullough, Jr. and J. Simons Calculation of Hyperfine Coupling Constants of the Ground State X 3S of NH and B2, J. Chem. Phys., 99, 5995-6003 (1993)

 

 

 178

B. Fernandez, P. Jørgensen, and J. Simons, Calculation of Hyperfine Coupling Constants of the CN and CP Ground State Radicals, J. Chem. Phys., 98, 7012-7019 (1993)

 

 

 179

A. I. Boldyrev, J. Simons, and P. von R. Schleyer, Ab Initio Study of the Electronic Structures of Lithium Containing Diatomic Molecules and Ions, J. Chem. Phys., 99, 8793-8804 (1993)

 

 

 180

V. V. Nefedova, A. I. Boldyrev, and J. Simons, Graphical Description of the Symmetries of Potential Energy Surfaces, J. Chem. Phys., 98, 8801-8809 (1993)

 

 

 181

A. I. Boldyrev, and J. Simons, Diatomic Molecules Containing an Electropositive Atom Favor High Spin States, J. Phys. Chem., 97, 1526-1532 (1993)

 

 

 182

A. I. Boldyrev, and J. Simons, Ab Initio Study of the Si2O and Si3O Molecules, J. Phys. Chem., 97, 5875-5881 (1993)

 

 

 183

A. I. Boldyrev, and J. Simons, Ab Initio Study of Low Lying Electronic States of XP (X=Li-B; Na-Si), J. Phys. Chem., 97, 6149-6154 (1993)

 

 

 184

M. Gutowski, A. I. Boldyrev, J. V. Ortiz, and J. Simons, Vertical Electron Detachment Energies for Octahedral Closed-Shell Multiply Charged Anions, J. Am. Chem. Soc., 116, 9262-9268 (1994)

 

 

 185

M. Gutowski, and J. Simons, Anionic States of LiFLi, 100, J. Chem. Phys., 1308-1311 (1994)

 

 

 186

N. Goldberg, M. Iraqi, H. Schwarz, A. I. Boldyrev, and J. Simons, A Combined Experimental and Theoretical Study of the Neutral, Cationic and Anionic Si3N Cluster Molecule, J. Chem. Phys., 101, 2871-2879 (1994)

 

 

 187

M. Gutowski, and J. Simons, New Anionic States of the Lithium Trimer, J. Chem. Phys.,101,  4867-4877 (1994)

 

 

 188

J. M. Behm, M. D. Morse, A. I. Boldyrev, and J. Simons, Interaction of an Al Atom with an Alkaline Earth Atom: Spectroscopic and Ab Initio Investigations of AlCa, J. Chem. Phys., 101, 5441-5453 (1994)

 

 

 189

N. Gonzales, and J. Simons, Combining Doubly Charged Cations and Anions to Form New Species, J. Chem. Phys., 100, 5778-5784 (1994)

 

 

 190

S. Bililign, M. Gutowski, J. Simons, and W.H. Breckenridge, Potential Energy Curves of M (np 2P).RG Excited States and M+ .RG Ground States (M=Li, Na; RG=He, Ne), J. Chem. Phys., 100, 8212-8218 (1994)

 

 

 191

N. Gonzales, and J. Simons, Al3H Stable and Transition State Structures, J. Chem. Phys., 101, 10746-10752 (1994)

 

 

 192

A. I. Boldyrev, J. Simons, V. G. Zakrzewski, and W. von Niessen, Vertical and Adiabatical Ionization Energies and Electron Affinities of New SinC and SinO (n=1-3) Molecules, J. Phys. Chem., 98, 1427-1435 (1994)

 

 

 193

A. I. Boldyrev, and J. Simons, Isolated SO4-2 and PO4-3 Anions Do Not Exist, J. Phys. Chem., 98, 2298-2300 (1994)

 

 

 194

M. Gutowski, and J. Simons, Anionic and Neutral States of Li3O, J. Phys. Chem., 98, 8326-8330 (1994)

 

 

 195

A. I. Boldyrev, N. Gonzales, and J. Simons, Periodicity and Peculiarity in 120 First and Second Row Diatomic Molecules, J. Phys. Chem., 98, 9931-9944 (1994)

 

 

 196

A. I. Boldyrev, J. Simons, and P. von R. Schleyer, Ab Initio Study of the Hypermagnesium Mg2O+ and Mg3O+ Cations, Chem. Phys. Lett., 233, 266-272 (1995)

 

 

 197

V. V. Nefedova, A. I. Boldyrev, and J. Simons, Ab Initio Energies and Tunneling Lifetimes of the Doubly Charged AH2+ (A=Mg-Ar) Diatomics, Int. J. Quant. Chem., 55, 441-457 (1995)

 

 

 198

A. I. Boldyrev, J. Simons, G. V. Mil'nikov, V. A. Benderski, S. Yu. Grebenshchikov, and E. V. Vetoshkin, Ab Initio Vibration-Rotation-Tunneling-Spectra and Dynamics of H2. F and its Isotopomers, J. Chem. Phys., 102, 1295-1305 (1995)

 

 

 199

A. I. Boldyrev and J. Simons, Ab Initio Study of the Strong Binding of BeO to Li, Be and B Atoms in the Hyperstoichiometric LiOBe, BeOBe and BeOB Molecules, J. Phys. Chem., 99, 15041-15045 (1995)

 

 

 200

M. Revorêdo Chacon-Taylor, and J. Simons, A Two-Dimensional Model for Collisional Energy Transfer in Bimolecular Ion-Molecule Dynamics, Theo. Chim. Acta, 90, 357-381 (1995)

 

 

 201

A. I. Boldyrev, M. Gutowski, and J. Simons, Small Multiply Charged Anions as Building Blocks in Chemistry, Acc. Chem. Res., 29, 497-502 (1996)

 

 

 202

A. W. K. Leung, M. Roberson, J. Simons, and W. H. Breckenridge, Strong Bonding in a Doubly-Excited Valence State of a Van der Waals Molecule, Chem. Phys. Lett., 259, 199-203 (1996)

 

 

 203

A. I. Boldyrev, and J. Simons, Predictions of Ground States of LiGa and NaGa, Chem. Phys. Lett., 262, 807-812 (1996)

 

 

 204

M. Gutowski, A. I. Boldyrev, J. Simons, J. Rak, and J. Blazejowski, Properties  of  Closed-shell,  Octahedral,  Multiply-charged  Hexafluorometallates  MF63–, M=Sc, Y, La, ZrF62–, and TaF6,J. Am. Chem. Soc., 118, 1173-1180 (1996)

 

 

 205

M. R. Salazar, and J. Simons, Potential Energy Surfaces and Reactive Dynamics of Zn(3P) with H2, J. Chem. Phys., 105, 10919-10924 (1996)

 

 

 206

A. I. Boldyrev, and J. Simons, Why Are (MgO)n Clusters and Crystalline MgO So Reactive?, J. Phys. Chem., 100, 8023- 8030 (1996)

 

 

 207

M. Gutowski, P. Skurski, A. I. Boldyrev, J. Simons, and K. Jordan, The Contribution of Electron Correlation to the Stability of Dipole-Bound Anionic States, Phys. Rev., 54, 1906-1909 (1996)

 

 

 208

M. Gutowski, P. Skurski, K. D. Jordan, and J. Simons, Energies of Dipole-Bound Anionic States, Int. J. Quant. Chem., 64, 183-191 (1997)

 

 

 209

R. L. Bell, D. L. Taveras, T. N. Truong, and J. Simons, A Direct Ab Initio Dynamics Study of the Water-Assisted Tautomerization of Formamide, Int. J. Quant. Chem., 63, 861-874 (1997)

 

 

 210

N. Gonzales, and J. Simons, 13C Carbonyl Chemical Shielding Tensors: Comparing SCF and MBPT(2), and DFT Predictions to Experiment, Int. J. Quant. Chem., 63, 875-894 (1997)

 

 

 211

A. I. Boldyrev, and J. Simons, Polyhedral Ionic Molecules, J. Am. Chem. Soc., 119, 4618-4621 (1997)

 

 

 212

G. L. Gutsev, R. J. Bartlett, A. I. Boldyrev, and J. Simons, Adiabatic  Electron  Affinities  of  Small  Superhalogens: LiF2, LiCl2, NaF2, and NaCl2, J. Chem. Phys., 107, 3867-3875 (1997)

 

 

 213

A. I. Boldyrev, and J. Simons, Ab Initio Predictions of New Carbon Hypermagnesium Species: Mg2C and Mg3C, J. Phys. Chem., 101, 902-906 (1997)

 

 

 214

A. I. Boldyrev, and J. Simons, Peculiar Structures of Small Magnesium Carbide Clusters: MgC2, (MgC2)2 and (MgC2)4, J. Phys. Chem., 101, 2215-2217 (1997)

 

 

 215

M. Roberson, and J. Simons, Ab Initio Study of the Mechanism of Photolytic Deazatization of 2,3-Diazabicyclo[2.2.2]oct-2-ene and 2,3-Diazabicyclo[2.2.1]hept-2-ene, J. Phys. Chem., 92, 2379-2383 (1997)

 

 

 216

A. I. Boldyrev, and J. Simons, Ab Initio Study of the Bonding of Zinc Atoms to First and Second Row Main Group Atoms, Mol. Phys., 92, 365-379 (1997)

 

 

 217

A. I. Boldyrev, and J. Simons, Periodic Table of Diatomic Molecules, Parts A, B, C, John Wiley & Sons, New York, 1997

 

 

 218

A. I. Boldyrev, and J. Simons, Tetracoordinated Planar Carbon in Pentaatomic Molecules, J. Am. Chem. Soc., 120, 7967-7972 (1998)

 

 

 219

P. Ling, A. I. Boldyrev,  J. Simons, and Ch. A. Wight, Laser  Photolysis  of  Matrix-Isolated  Methyl  Nitrate: Experimental  and  Theoretical Characterization of the Infrared Spectrum of Imine Peroxie (HNOO), J. Am. Chem. Soc., 120, 12327-12333 (1998)

 

 

 220

A. I. Boldyrev, J. Simons, J. J. Scherer, J. B. Pul, C. P. Collier, and R. J. Saykally, On the Ground Electronic State of Copper Silicide and Its Ions, J. Chem. Phys., 108, 5728-5732 (1998)

 

 

 221

L. M. Russon, G. K. Rothschopf, M. D. Morse, A. J. Boldyrev, and J. Simons, Photoionization Spectroscopy and All-Electron Ab Initio Study of LiCa, J. Chem. Phys., 109, 6655-6665 (1998)

 

 

 222

A. I. Boldyrev, and J. Simons, On the Ground Electronic States of TiF and TiCl, J. Mol. Spectrosc., 188, 138-141 (1998)

 

 

 223

J. Simons, Semi-Quantum Expressions for Electronically Non-Adiabatic Electron Ejection Rates, J. Phys. Chem. A, 102, 6035-6042 (1998)

 

 

 224

E. V. Stefanovich, A. I. Boldyrev, T.  N. Truong, and J. Simons, Ab Initio Study of the Stabilization of Multiply Charged Anions in Water, J. Phys. Chem. B, 102, 4205-4208 (1998)

 

 

 225

J. Simons, Semi-Classical Pictures of Non-Adiabatic Induced Electron Ejection in Molecular Anions, Advances in Quantum Chemistry, 35, 283-316 (1999)

 

 

 226

X. Li, L. –S. Wang, A. I. Boldyrev, and J. Simons, Tetracoordinated Planar Carbon in the Al4Cl Anion. A Combined Photoelectron Spectroscopy and Ab Initio Study, J. Am. Chem. Soc., 121, 6033-6038 (1999)

 

 

 227

A. I. Boldyrev, J. Simons, X. Li, and L. –S. Wang, π and s-Coordinated Al in AlC2 and AlCSi.  A Combined Photoelectron Spectroscopy and Ab Initio Study, J. Am. Chem. Soc., 121, 10193-10197 (1999)

 

 

 228

M. R. Salazar, and J. Simons, Reactive Dynamics for Zn(3P) + H2/D2/HD ® ZnH/ZnD + H/D:  Rotational Populations in ZnH/ZnD Products, J. Chem. Phys., 110, 229-240 (1999)

 

 

 229

P. Skurski, M. Gutowski, and J. Simons, Theoretical Study of the Dipole-Bound Anion (HPPH3),J. Chem. Phys., 110, 274-280 (1999)

 

 

 230

A. I. Boldyrev, and J. Simons, Inversion in the Relative Stabilities of HBO and BOH upon Ionization, J. Chem. Phys., 110, 3765-3768 (1999)

 

 

 231

X.–B. Wang, C.–F. Ding, L.–S. Wang, A. I. Boldyrev, and J. Simons, First Experimental Photoelectron Spectra of Superhalogens and Their Theoretical Interpretations, J. Chem. Phys., 110, 4763-4771 (1999)

 

 

 232

A. I. Boldyrev, J. Simons, X. Li, and L.–S. Wang, The Electronic Structure and Chemical Bonding of Hypermetallic Al5C by Ab Initio Calculations and Anion Photoelectron Spectroscopy, J. Chem. Phys., 111, 4993-4998 (1999)

 

 

 233

A. I. Boldyrev, J. Simons, X. Li, W. Chen, and L.–S. Wang, Combined Photoelectron Spectroscopy and Ab Initio Study of the Hypermetallic Al3C Molecule, J. Chem. Phys., 110, 8980-8985 (1999)

 

 

 234

P. Skurski, M. Gutowski, and J. Simons, Mixed Valence/Dipole-Bound Dianions, J. Chem. Phys., 111, 9469-9474 (1999)

 

 

 235

R. Bell, and J. Simons, Unusual Thresholds and Isotope Effects in Al+ + H2/D2/HD Reactions, J. Phys. Chem., 103, 539-549 (1999)

 

 

 236

P. Skurski, M. Gutowski, and J. Simons, Dipole-Bound Anion of the HNNH3 Isomer of Hydrazine. An Ab Initio Study, J. Phys. Chem. A, 103, 625-631 (1999)

 

 

 237

A. I. Boldyrev, and J. Simons, On the Possibility of Mixed Rydberg-Valence Bonds, J. Phys. Chem. A, 103, 3575-3580 (1999)

 

 

 238

A. Ketvirtis, and J. Simons, Dissociative Recombination of H3O+, J. Phys. Chem., 103, 6552-6563 (1999)

 

 

 239

J. Simons, The Sponge Model for the Kinetics of Surface Thermal Decomposition of Microcrystalline Solids: Application to HMX, J. Phys. Chem., 103, 8650-8656 (1999)

 

 

 240

J. Simons, Time-Domain and Tunneling Pictures of Non-Adiabatic Induced Electron Ejection in Molecular Anions, J. Phys. Chem. A, 103, 9408-9416 (1999)

 

 

 241

J. Simons, Detachment Processes for Molecular Anions, ‘Photoionization  and Photodetachment’, C. Y. Ng, Editor (Advanced Series in Physical Chemistry, Vol. 10, Part II) World Scientific Publishing Co., Singapore, 2000

 

 

 242

P. Skurski, M, Gutowski, and J. Simons, A Bi-Dipole-Bound Dianion, Chem. Phys. Lett., 322, 175-180 (2000)

 

 

 243

P. Skurski, M. Gutowski, and J. Simons, On the Possibility of Binding of Two Electrons to Dipole Potentials, Int. J. Quant. Chem., 76, 197-204 (2000)

 

 

 244

P. Skurski, M. Gutowski, and J. Simons, How to Choose a One-Electron Basis Set to Reliably Describe a Dipole-Bound Anion, Int. J. Quantum Chem., 80, 1024-1038 (2000)

 

 

 245

M. Gutowski, P. Skurski, and J. Simons, Bi-Dipole-Bound Anions, Inter. J. Mass Spectr., 201, 245-252 (2000)

 

 

 246

A. E. Ketvirtis, and J. Simons, Valence Rydberg Bonding in Bimolecular R-Ca+.NH2-R' Complexes, J. Am. Chem. Soc., 122, 369-377 (2000)

 

 

 247

P. Skurski, J. Simons, X.–B. Wang, and L.-S. Wang, Experimental and Theoretical Investigations of the Stability of Two Small Gaseous Dicarboxylate Dianions:  Acetylene Dicarboxylate and Succinate, J. Am. Chem. Soc., 122, 4499-4507 (2000)

 

 

 248

L.–S. Wang, A. I. Boldyrev, X. Li, and J. Simons, Experimental Observation of Pentaatomic Tetracoordinated Planar Carbon-Containing Molecules, J. Am. Chem. Soc., 122, 7681-7687 (2000)

 

 

 249

M. Gutowski, P. Skurski, and J. Simons, Dipole-Bound Anions of Glycine Based on the Zwitterion and Neutral Structures, J. Am. Chem. Soc., 122, 10159-10162 (2000)

 

 

 250

J. Simons, P. Skurski, and R. Barrios, Repulsive Coulomb Barriers in Compact Stable and Metastable Multiply Charged Anions, J.  Am. Chem. Soc., 122, 11893-11899 (2000)

 

 

 251

P. Skurski, and J. Simons, A Dipole-Bound Dianion, J. Chem. Phys., 112, 6563-6570 (2000)

 

 

 252

P. Skurski, and J. Simons, An Unstable Anion Stabilized in a Molecular Trap, J. Phys. Chem., 104, 712-717 (2000)

 

 

 253

R. Barrios, P. Skurski, and J. Simons, Characterization of the Rydberg Bonding in (NH4)2,J. Phys. Chem. A, 104, 10855-10858 (2000)

 

 

 254

P. Skurski, M. Gutowski, R. Barrios, and J. Simons, Non-ionic and Zwitterionic Forms of Neutral Arginine. An Ab Initio Study, Chem. Phys. Lett., 337, 143-150 (2001)

 

 

 255

J. Simons, Quantum Structural Methods for Atoms and Molecules, ‘Encyclopedia of Chemical Physics and  Physical Chemistry’, Vol. II, 1907-1946, J. Moore, and N. Spencer, Editors, Institute of Physics Publishing,  Philadelphia, PA, (2001)

 

 

 256

J. Simons, Encyclopedia of mass spectrometry: Vol. 5. Theory and Ion Chemistry 2. Theory (energies and potential energy surfaces). Anions, 55-68 (2002)

 

 

 257

P. Skurski, J. Rak, J. Simons, and M. Gutowski, Quasidegeneracy of Zwitterionic and Canonical Tautomers of Arginine Solvated by an Excess Electron, J. Am. Chem. Soc., 123, 11073-11074 (2001)

 

 

 258

J. Rak, P. Skurski, J. Simons, and M. Gutowski, Low Energy Tautomers and Conformers of Neutral and Protonated Arginine, J. Am. Chem. Soc., 123, 11695-11707 (2001)

 

 

 259

S. C. Kim, J. Simons, and F. E. Massoth, HDN Activities of Methyl-Substituted Quinolines, J. Catal., 212, 201-206 (2002)

 

 

 260

P. Skurski, M. Gutowski, and J. Simons, Ab Initio Electronic Structure of HCN and HNC Dipole-Bound Anions and a Description of Electron Loss upon Tautomerization, J. Chem. Phys., 114, 7443-7449 (2001)

 

 

 261

P. Skurski, and J. Simons, An Excess Electron Bound to Urea. I. Canonical and Zwitterionic Tautomers, J. Chem. Phys., 115, 8373-8373 (2001)

 

 

 262

P. Skurski, and J. Simons, An Excess Electron Bound to Urea Oligomers. II. Chains and Ribbons, J. Chem. Phys., 115, 10731-10737 (2001)

 

 

 263

P. Skurski, J. Rak, and J. Simons, Is 9-Acridinamine Anion a Dispersion-Bound Anion?, J. Chem. Phys., 115, 11193-11199 (2001)

 

 

 264

A. Sawicka, P. Skurski, and J. Simons, An Excess Electron Binding to the ‘Purple’ Zwitterion Quinonoid, Chem. Phys. Lett., 362, 572-533 (2002)

 

 

 265

A. Sawicka, I. Anusiewicz, P. Skurski, and J. Simons, Dipole-Bound Anions Supported by Charge-Transfer Interaction: Anionic States of HnF3-nN ® BH3 and H3N ® BHnF3-n (n=0,1,2,3), Int. J. Quant. Chem., 92, 367-375 (2003)

 

 

 266

A. Sawicka, P. Skurski, and J. Simons, Inverse Sodium Hydride, J. Am. Chem. Soc., 125, 3954-3958 (2003)

 

 

 267

A. Whitehead, R. Barrios, and J. Simons, Stabilization Calculation of the Energy and Lifetime of Metastable SO4–2, J. Chem. Phys., 116, 2848-2851 (2002)

 

 

 268

P. Skurski, and J. Simons, An Excess Electron Bound to Urea. III. The Urea Dimer as an Electron Trap, J. Chem. Phys., 116, 6118-6125 (2002)

 

 

 269

J. Simons, An  Analytical Model for Vibrational Non-Born-Oppenheimer Induced Electron Ejection in Molecular Anions, J. Chem. Phys., 117, 9124-9132 (2002)

 

 

 270

R. Barrios, P. Skurski, and J. Simons, Mechanism for Damage to DNA by Low-Energy Electrons, J. Phys. Chem. B, 106, 7991-7994 (2002).

 

 

 271

Y.–S. Lo, J. Simons, and T. P. Beebe, Jr., Temperature Dependence of Individual Ligand-Receptor Bond-Rupture Forces Studied by Atomic Force Microscopy, J. Phys. Chem. B, 106, 9847-9852 (2002)

 

 

 272

M. Sobczyk, P. Skurski, and J. Simons.Bound-Excited Electronic States of the Anion of TCNQ-F4 (2,3,5,6-Tetrafluoro-7,7,8,8-Tetracyanoquinodimethane), J. Phys. Chem., 107, 7084-7091 (2003)

 

 

 273

R. E. Del Sesto, A. M. Arif, J. J. Novoa, I. Anusiewicz, P. Skurski, J. Simons, B. C. Dunn, E. M. Eyring, and J. S. Miller, Chemical Reduction of 2,4,6-Tricyano-1,3,5-triazine and 1,3,5-Tricyanobenzene. Formation of the Novel 4,4',6,6'-Tetracyano-2,2'-bitriazine  and  its  Radical  Anion, J. Org. Chem., 68, 3367-3379 (2003)

 

 

 274

J. Simons, and P. Skurski, The Roles of Electrostatics in Forming Molecular Anions and Dianions, Recent Res. Devel. Phys. Chem., Theoretical Prospect of Negative Ions, J. Kalcher, ed., 117-138 (2002)

 

 

 275

J. Berdys, I. Anusiewicz, P. Skurski, and J. Simons, Theoretical Study of Damage to DNA by 0.2-1.5 eV Electrons Attached to Cytosine, J. Phys. Chem. A108, 2999-3005 (2004).

 

 

 276

I. Anusiewicz, J. Berdys, J. Simons, and P. Skurski, Electron Detachment Energies in High-Symmetry Alkali Halide Solvated-Electron Anions, J. Chem. Phys., 114, 902-908 (2003)

 

 

 277

J. Jakowski, and J. Simons, Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)22,  J. Am. Chem. Soc., 125, 16089-16096 (2003)

 

 

 278

I. Anusiewicz, P. Skurski, and J. Simons, First Evidence of Rhombic (NaCl)2-. An Ab Initio Re-examination of the Sodium Chloride Dimer Anion, J. Phys. Chem. A, 106, 10636-10644 (2003)

 

 

 279

K. M. Ervin, I. Anusiewicz, P. Skurski, J. Simons, and W. C. Lineberger, The Only Stable State of O2- is the X2Sg Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV, J. Phys. Chem. A, 107, 8521-8529 (2003)

 

 

 280

M. Sobczyk, I. Anusiewicz, P. Skurski, and J. Simons, Are HBO- and BOH- Electronically Stable?, Mol. Phys., 101, 1259-1265 (2003)

 

 

 281

A. Sawicka, P. Skurski, R. R. Hudgins, and J. Simons, Model Calculations Relevant to Disulfide Bond Cleavage via Electron Capture Influenced by Positively Charged Groups, J. Phys. Chem. B107, 13505-13511 (2003)

 

 

282

J. Simons, Equations of Motion (EOM) Methods for Computing Electron Affinities, ‘Encyclopedia of Computational Chemistry’, (2004); http://www.mrw.interscience.wiley.com/ecc/

 

 

283

J. R. Gdanitz, W. Cardoen, T. L. Windus, and J. Simons, Very Large-Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase, J. Phys. Chem. A108, 515-518 (2004)

 

 

284

A. Sawicka, P. Skurski, and J. Simons, Excess Electron Attachment to Disulfide-Bridged L,L-Cystine, an Ab Initio Study, J. Phys. Chem., A108, 4261-4268 (2004).

 

 

285

J. Simons, Equations of Motion (EOM) Methods for Computing Electron Affinities and Ionization Potentials, pp. 443-461 in Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives, Clifford E. Dykstra, Gernot Frenking, Kwang S. Kim, and Gustavo Scuseria, Eds.,  (2005).

 

 

286

J. Berdys, I. Anusiewicz, P. Skurski, and J. Simons, Damage to Model DNA Fragments from Very Low-Energy (<1 eV) Electrons, J. Am  Chem. Soc. 126, 6441-6447 (2004)

 

 

287

J. Berdys, P. Skurski, and J. Simons, Damage to Model DNA Fragments by 0.25 – 1.0 eV Electrons Attached to a Thymine π* Orbital, J. Phys. Chem. B 108, 5800-5805 (2004).

 

 

288

J. Simons, Response of a Molecule to Adding or Removing an Electron, Adv. Quantum Chem.50 213-233 (2005).

 

 

289

I. Anusiewicz  , J. Berdys, M. Sobczyk, P. Skurski, and J. Simons, Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons, J. Phys. Chem. A108, 11381-11387 (2004)

 

 

290

I. Anusiewicz, M. Sobczyk, J. Berdys-Kochanska, P. Skurski, and J. Simons, A Theoretical Model for Indirect Dissociative Electron Attachment, J. Phys. Chem. A109 484-492 (2005).

 

 

291

J. Simons, Equations of Motion Theory for Electron Affinities, Collection  of  Czechoslovak

Chemical Communications,  70(5) 579-604  (2005).

 

 

292

I. Anusiewicz , M.Sobczyk, P. Skurski, and J. Simons, Charge Loss in Gas-Phase Multiply Negatively Charged Oligonucleotides, J. Phys. Chem. A109, 240-249 (2005).

 

 

293

I. Anusiewicz  , J. Berdys, M. Sobczyk, A. Sawicka, P. Skurski, and J. Simons, Coulomb-Assisted Dissociative Electron Attachment: Application to a Model Peptide, J. Phys. Chem. A109, 250-258 (2005)

 

 

294

A. Sawicka, J. Berdys-Kochaska, P. Skurski, and J. Simons,Low-energy (0.1 eV) Electron Attachment S-S Bond Cleavage Assisted by Coulomb Stabilization, Inter. J. Quantum Chem.  102 838-846 (2005).

 

 

295

M. Sobczyk, P. Skurski, and J. Simons, Dissociative Low-Energy Electron Attachment to the C – S Bond of H3C-SCH3 Influenced by Coulomb Stabilization, Adv. Quantum Chem.,  48, 239-251 (2005).

 

 

296

A. Sawicka, P. Skurski, and J. Simons,Inverse Potassium Hydride-a Theoretical Study by J. Phys. Chem. A109, 922-927 (2005)

 

 

297

I. Anusiewicz, J. Berdys-Kochanska, and J. Simons, The Electron Attachment Step in Electron Capture (ECD) and Electron Transfer Dissociation (ETD), J. Phys. Chem. A109, 5801-5813 (2005).

 

 

298

W. Cardoen, R. Gdanitz, and J. Simons, The F + H2 ==> FH + H Potential Energy Surface: Construction of the Reference Configuration State Function Space and MR-ACPF-2 Results, Inter. J. Quantum Chem. 106, 1515-1527 (2006).

 

 

299

W. Cardoen, R. Gdantiz, and J. Simons, Barrier Height, Exothermicity, and van der Waals Wells on the F + H2 ® FH + H Ground-State Surface Calculated at the r12-ACPF-2 Level, J. Phys. Chem. A 110, 564-571 (2006).

 

 

300

F. E. Massoth, P. Politzer, M. C. Concha,,J. S. Murray, J. Jakowski, and Jack Simons, Kinetics of catalytic hydrodeoxygenation of methyl-substituted phenols: Correlations with molecular properties, J. Phys. Chem.  110, 14283-14291(2006).

 

 

301

S. Difley and J. Simons, The Role of Angular Electron Pair Correlation in Stabilizing C602-, Inter. J. Quantum Chem. 106, 507-513 (2006).

 

 

302

I. Anusiewicz, J. Berdys-Kochanska, P. Skurski, and J. Simons  Simulating Electron Transfer Attachment to a Positively Charged  Model Peptide, , J. Phys. Chem. A 110, 1261-1266  (2006).

 

 

303

I. Anusiewicz, M. Jasionowski, P. Skurski, and J. Simons, Backbone and Side Chain Cleavages in Electron Detachment Dissociation (EDD), J. Phys. Chem. 109 11332-11337 (2005).

 

 

304

J. Simons, How Very Low-energy (0.1-2 eV) Electrons Cause DNA Strand Breaks, Adv, Quantum Chem. 52, 173-190 (2006).

 

 

305

M. Sobczyk and J. Simons, The Role of Excited Rydberg States in Electron Transfer Dissociation, J. Phys. Chem. B 110, 7519-7527 (2006).

 

 

306

M. Strohmeier, D. H. Barich, D. M. Grant, J. S. Miller, R. J. Pugmire, and J. Simons, Solid-state NMR of the p-[TCNE]22–dimer, J. Phys. Chem. A 110, 7962-7969 (2006).

 

 

307

M.. Sobczyk and J. Simons, Distance Dependence of Through-bond Electron Transfer Rates in Electron-Capture and Electron-transfer Dissociation, Inter. J. Mass. Spec., 253 274-280 (2006).

 

 

308

J. Simons, How Do Low-energy (0.1-2 eV) Electrons Cause DNA Strand Breaks?, Acc. Chem. Res. 39, 772-779 (2006).

 

 

309

M. Theodore, M. Sobczyk, and J. Simons , Cleavage of Thymine N3-H bonds by Low-Energy Electrons Attached to Base π* Orbitals, Chem. Phys. 329, 139-147 (2006).

 

 

310

P. Skurski, M. Sobczyk, J. Jakowski, and J. Simons, Possible mechanisms for protecting N-Ca bonds in helical peptides from electron-captue (or transfer) dissociation, Inter. J. Mass. Spec. 265, 197-212 (2007).

 

 

311

J. Kalcher, P. Skurski, and J. Simons, Electron binding capabilities of some silylenes having small singlet-triplet splittings or triplet ground states, J. Phys. Chem. A 111, 401-410 (2007).

 

 

312

M. Sobczyk, D. Neff, and J. Simons, Theoretical study of through-space and through-bond electron transfer within positively charged peptides in the gas phase, Inter. J. Mass Spec. 269, 149-164 (2008)

 

 

313

J. Simons, Molecular Anions, J. Phys. Chem. A 112, 6401-6511  (2008)

 

 

314

D. Neff, M. Sobczyk, and J. Simons, Through-space and through-bond electron transfer within positively charged peptides in the gas phase, Inter. J. Mass Spec. 276, 91-101 (2008).

 

 

315

D. Neff and J. Simons, Theoretical Study of Electron Capture Dissociation of [Mg(H2O)n]2+ Clusters, Inter. J. Mass Spec. 277, 166-174 (2008)

 

 

316

J. M. J. Swanson and J. Simons, The role of charge transfer in the structure and dynamics of the hydrated proton, J. Phys. Chem. B 113, 5149-5161 (2009).

 

 

317

B. Gamoke, D. Neff, and J. Simons, The nature of PO bonds in phosphates, J. Phys. Chem. A 113, 5677-5684 (2009)

 

 

318

D. Neff, S. Smuczynska, and J. Simons, Electron shuttling in electron transfer dissociation, Inter. J. Mass Spec. 283, 122-134 (2009)

 

 

319

S. Smuczynska and J. Simons, Effects of local Coulomb potentials on acid and base protonation-deprotonation rates and equilibria, Inter. J. Quantum Chem. 109, 3120-3130 (2009).

 

 

320

J. Simons, Electron transfer in gaseous positively charged peptides- relation to mass spectrometry, Annual Reports in Computational Chemistry, Elsevier, 5, 163-183 (2009).

 

 

321

D. Neff and J. Simons, Analytical and computational studies of intra-molecular electron transfer pertinent to electron transfer and electron capture dissociation mass spectrometry, J. Phys. Chem. A 114, 1309-1323 (2010).

 

 

322

J. Simons, Mechanisms for S-S and N-Ca Bond Cleavage in Peptide ECD and ETD Mass Spectrometry, Chem. Phys. Lett. 484, 81-95 (2010)

 

 

323

J. Simons, Analytical Model for Rates of Electron-Attachment and Intra-molecular Electron Transfer in Electron Transfer Dissociation Mass Spectrometry, J. Am. Chem. Soc. 132, 7074-7085 (2010).

 

 

324

J. Simons, One-Electron Electron-Molecule Potentials Consistent with Ab Initio Møller-Plesset Theory, J. Phys. Chem. A 114, 8631-8643 (2010).

 

 

325

J. Simons, Theoretical Study of Negative Molecular Ions, Ann. Rev. Phys. Chem. 62, 107-128 (2011).

 

 

326

I. Swierszcz, P. Skurski, and J. Simons, Dipole and Coulomb Forces in ECD and ETD Mass Spectroscopy, J. Phys. Chem. A 116, 1828-1837 (2012).

327

 

328

 

 

329

 

 

 

330

 

331

 

 

332

 

 

 333

 

 

334

 

335

J. Simons and A. R. Ledvina, Spatial Extent of Fragment-Ion Abundances in Electron Transfer Dissociation and Electron Capture Dissociation Mass Spectrometry of Peptides, Inter. J. Mass Spec. 330-332, 85-94 (2012)

I. Anusiewicz, I. Œwierszcz, P. Skurski, and J. Simons, Mechanism for Repair of Thymine Dimers by Photoexcitation of Proximal 8-oxo-7,8-dihydroguanine (OG), J. Phys. Chem. A 2013, 117, 1240–1253

M. Marchaj, I. Sieradzan, I. Anusiewicz, P. Skurski, and J. Simons, Thymine dimer repair by electron transfer from photo-excited 2′,3′,5′-tri-O-acetyl-8-oxo-7,8-dihydroguanosine or 2′,3′,5′-tri-O-acetyl-ribosyluric acid- a theoretical study, Mol. Phys. 2013, 111, 1580-1588

 

J. Simons, Coulomb Potentials Have Strong Effects on Anion Electronic States, J. Phys. Chem. C 2013, 117, 22314-22324

 

K. D. Jordan, V.K.Voora, and J. Simons, Negative Electron Affinities from Conventional Electronic Structure Methods, Theo. Chem Accts 2014, 133, 1445 (1-15)

 

I. Sieradzan, M. Marchaj, I. Anusiewicz, P. Skurski, J. Simons, Prediction of Thymine Dimer Repair by Electron Transfer from Photo-excited 8-amino-guanine or its Deprotonated Anion, J. Phys. Chem. A 2014, 118, 7194-7200

 

I. Anusiewicz, P. Skurski, J. Simons, Refinements to the Utah-Washington Mechanism of Electron Capture Dissociation, J. Phys. Chem. B 2014, 118, 7892-7901

 

S. Hirata, M. R. Hermes, J. Simons, and J. V. Ortiz, General-order many-body Green's function method, Journal of Chemical Theory and Computation 11, 1595-1606 (2015)

Jakub Brzeski, Marcin Czapla, Piotr Skurski, Jack Simons, Selected boron, aluminum, and gallium trihalide and trihydride anions, Chem. Phys. 2017, 482, 387-392

 

 

 

 

Books and Websites

1

P. Jørgensen, and J. Simons, Second Quantization-Based Methods in Quantum Chemistry, Academic Press (1981).

To download this book one chapter at a time, click here.

 

 

2

J. Simons, Energetic Principles of Chemical Reactions, Jones and Bartlett Publishers, Inc. (1983).

To download this book one chapter at a time, click here.

 

 

3

P. Jørgensen, and J. Simons, eds., Geometrical Derivative of Energy Surfaces and Molecular Properties, D. Reidel Publishing Company (1985)

 

 

4

J. Simons, and J. Nichols, Quantum Mechanics in Chemistry, Oxford University Press (1997)

 

 

5

J. Simons, An Introduction to Theoretical Chemistry, Cambridge University Press (2003)

 

 

6

Theoretical Chemistry Web Site,  http://simons.hec.utah.edu/TheoryPage

 

 

7

J. Simons, Molecular Anions Web Site, http://www.hec.utah.edu/anions

 

 

8

J. Simons, Streaming videos on electronic structure theory, http://www.hec.utah.edu/ESTheory/ Also available on YouTube

 

 

9

J. Simons, An Introduction to Theoretical Chemistry, Second Edition.