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Jack Simons |
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PUBLICATIONS LIST |
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1969
through 2024 |
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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) |
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2 |
J.
Simons, and J. E. Harriman, Construction
of Approximately N-Representable Density Matrices,
Phys. Rev. A, 2,1034-1046 (1970) |
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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) |
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4 |
J.
Simons, Direct Calculation of First-
and Second-Order Density Matrices. The Higher RPA Method,
J. Chem. Phys., 55, 1218-1230 (1971) |
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5 |
J.
Simons, The Effect of Chemical
Reaction on Diffusion, Chem. Phys. Lett., 12, 454-456
(1972) |
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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) |
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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) |
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8 |
J.
Simons, Energy-shift Theory of
Low-Lying Excited Electronic States of Molecules, J. Chem.
Phys., 57, 3787-3792 (1972) |
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9 |
J.
Simons, An Exactly Soluble Kinetic
Equation for a Chemical Reaction:
Evaluation of Several Approximation Schemes, Chem. Phys.,
2, 27-40 (1973) |
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10 |
J.
Simons, Equilibrium Concentration
Fluctuations in Open Reactive Systems, Chem. Phys. Lett., 22,
619-621 (1973) |
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11 |
J.
Simons, Direct Analytical
Calculation of First-Order Density Matrix Elements through Third-Order,
J. Chem. Phys., 59, 2439-2440 (1973) |
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12 |
J.
Simons, and W. D. Smith, Theory of Electron
Affinities of Small Molecules, J. Chem. Phys., 58, 4899-4907
(1973) |
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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) |
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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) |
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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) |
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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) |
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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) |
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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) |
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19 |
J.
Kenney, and J. Simons, Theoretical Studies of
Molecular Ions: BeH–,J. Chem. Phys., 62, 592-599
(1975) |
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20 |
J.
Simons, A Prediction of Anomalous
Behavior in Experimental Photoionization Cross Sections, J.
Chem. Phys., 63, 3179-3180 (1975) |
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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) |
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22 |
P.
Jørgensen, and J. Simons, A Complete Treatment of the
Electron Propagator through Third Order, J. Chem. Phys., 63,
5302-5304 (1975) |
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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) |
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24 |
J.
Simons, Quantum Chemistry,
J. Chem. Ed., 53, A134-A136 (1976) |
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25 |
J.
Simons, and P. Jørgensen, Perturbative Solution of
Equations of Motion for Excitation and Ionization Processes,
J. Chem. Phys., 64, 1413-1418 (1976) |
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26 |
K.
D. Jordan, and J. Simons, Theoretical Studies of
Molecular Ions: Be2–,J. Chem. Phys., 65,
1601-1602 (1976) |
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27 |
K.
Griffing, and J. Simons, Theoretical Studies of
Molecular Ions. Ionization Potentials of CN– and BO–,J.
Chem. Phys., 64, 3610-3614 (1976) |
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28 |
J.
Simons, The Electron Propagator and
Superoperator Resolvent, J. Chem. Phys., 64, 4541-4543 (1976) |
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29 |
E.
Andersen, and J. Simons, A Calculation of the
Electron Affinity of the Lithium Molecule, J. Chem. Phys., 64,
4548-4550 (1976) |
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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) |
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31 |
E.
Andersen, and J. Simons, A Calculation of the
Photodetachment Energy of NH2–,J. Chem.
Phys., 65, 5393-5397 (1976) |
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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) |
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33 |
J.
Simons, Theoretical Studies of
Negative Molecular Ions, Ann. Rev. Phys. Chem., 28, 15-45
(1977) |
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34 |
J.
F. Liebman, D. L. Yeager, and J. Simons, A Simple Approach to
Predicting Resonance Levels, Chem. Phys. Lett., 48, 227-232
(1977) |
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35 |
J.
Simons, A Note on Differences
Between Operator-Level and Function-Level Equations of Motion,
Int. J. Quant. Chem., XII, 227-229 (1977) |
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36 |
J.
Simons, A Survey of Some Theoretical
Studies of Negative Ions, Int. J. Quant. Chem., XI, 971-978
(1977) |
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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) |
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38 |
E.
Andersen, and J. Simons, An Analysis of the Natural
Orbital Theory of Ionization Potentials, J. Chem. Phys., 69,
1067-1069 (1977) |
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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) |
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40 |
E.
Andersen, and J. Simons, A Calculation of the
Electron Detachment Energy of NO2–,J.
Chem. Phys., 66, 2427-2430 (1977) |
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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) |
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42 |
J.
Simons, An Observation Concerning
Electronically Excited Retinal, Proc. Natl. Acad. Sci. USA,
74, 3375-3376 (1977) |
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43 |
J.
Simons, Nature of the Autodetaching
Sub 2P1/2 Threshold states of the Alkali Anions,
Int. J. Quant. Chem., XIV, 333-336 (1978) |
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44 |
J.
Simons, Dynamics of Molecules in
Contact with an External Medium at Equilibrium, Int. J. Quant.
Chem., XIII, 553-562 (1978) |
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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) |
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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) |
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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) |
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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) |
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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) |
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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) |
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51 |
A.
Banerjee, and J. Simons, Electronic Spectroscopy in
Condensed Media: Spectra of Styrene and Cyclooctatetraene Anions,
J. Chem. Phys., 69, 5538-5544 (1978) |
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52 |
J.
Simons, Theoretical Studies of
Negative Molecular Ions, Theoretical Chemistry: Advances and
Perspectives, Vol.3, Academic Press Inc. (1978) |
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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) |
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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) |
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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) |
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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) |
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57 |
J.
McHale, and J. Simons, Line shapes of
Charge-Transfer Spectra, J. Chem. Phys., 70, 4974-4981 (1979) |
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58 |
J.
Simons, The Complex Coordinate
Rotation Method and Exterior Scaling:
A Simple Example, Int. J. Quant. Chem. Symp., 14,
113-121 (1980) |
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59 |
R.
Shepard, and J. Simons, Multiconfigurational Wavefunction
Optimization Using the Unitary Group Method, Int. J. Quant.
Chem. Symp., 14, 211-228 (1980) |
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60 |
R.
Shepard, and J. Simons, The Electronic Structure of
Singlet Cyclopentadienylidene, Int. J. Quant. Chem. Symp., 14,
349-353 (1980) |
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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) |
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62 |
J.
Simons, Should One Use Complex Basis
Functions in Coordinate Rotation Calculations on Molecules?,
J. Chem. Phys., 73, 992-993 (1980) |
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63 |
Monte Carlo Simulation of
Small Hydrate Clusters of NO2–, A.
Banerjee, R. Shepard, and J. Simons, J. Chem. Phys., 73, 1814-1826 (1980) |
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64 |
J.
McHale, and J. Simons, Analysis of the 'Charge
Resonance' Transition in Anthracene Dimer Anion, J. Chem.
Phys., 72, 425-428 (1980) |
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65 |
R.
A. Donnelly, and J. Simons, Complex Coordinate Rotation
of the Electron Propagator, J. Chem. Phys., 73, 2858-2866
(1980) |
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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) |
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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) |
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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) |
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69 |
A.
Banerjee, and J. Simons, The Coupled-Cluster Method
with a Multiconfiguration Reference State, Int. J. Quant.
Chem., XIX, 207-216 (1981) |
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70 |
J.
Simons, The Siegert Method in
Resonance Scattering. Relation to L2 Methods, Int.
J. Quant. Chem., XX, 779-780 (1981) |
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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) |
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72 |
J.
Simons, Propensity Rules for
Vibration-Induced Electron Detachment of Anions, J. Am. Chem.
Soc., 103, 3971-3976 (1981) |
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73 |
D.
Goldfield, and J. Simons, Low-Lying Electronic States
of HCF– and HCF, J. Chem. Phys., 85, 659-661 (1981) |
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74 |
J.
Simons, Resonance State Lifetimes
from Stabilization Graphs, J. Chem. Phys., 75, 2465-2467
(1981) |
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75 |
E.
S. Nielsen, and J. Simons, Coordinate Rotated TDHF
Excitation Energies Li– 1S ®
1P, Int. J. Quant. Chem., XXII, 275-288 (1982) |
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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) |
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77 |
J.
Simons, Electron Propagator Studies
of Molecular Anions, Int. J. Quant. Chem. Symp., 16, 575-581
(1982) |
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78 |
Z.
Bacic, and J. Simons, Complex Coordinate Rotation
Calculation of Branching Ratios, Int. J. Quant. Chem., XXI,
727-739 (1982) |
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79 |
D.
Chuljian, and J. Simons, Photofragment Spectrum of
C-State HCN Theoretical Interpretation, J. Am. Chem. Soc.,
104, 646-652 (1982) |
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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) |
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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) |
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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) |
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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) |
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84 |
A.
Banerjee, and J. Simons, Applications of
Multiconfigurational Coupled-Cluster Theory, J. Chem. Phys.,
76, 4548-4559 (1982) |
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85 |
K.
D. Jordan, and J. Simons, On the Lowest Sigma and Pi
Anion States of Be2, J. Chem. Phys., 77, 5250-5252
(1982) |
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86 |
Z. Bacic, and J. Simons, Resonance Energies and
Lifetimes from Stabilization-Based Methods, J.
Phys. Chem., 86, 1192-1200 (1982) |
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87 |
J.
Simons, Photon Absorption: Classical Treatment of Nuclear Motion,
J. Phys. Chem., 86, 3615-3620 (1982) |
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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) |
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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) |
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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) |
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91 |
P.
Jørgensen, and J. Simons, Ab Initio Analytical
Molecular Gradients and Hessians, J. Chem. Phys., 79, 334-357
(1983) |
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92 |
J.
Simons, and P. Jørgensen, First and Second
Anharmonicities of the MCSCF Energy, J. Chem. Phys., 79,
3599-3600 (1983) |
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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) |
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94 |
J.
Simons, P. Jørgensen, H. Taylor, and J. Ozment, Walking on Potential Energy
Surfaces, J. Phys. Chem., 87, 2745-2753 (1983) |
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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) |
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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) |
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97 |
A.
Banerjee, and J. Simons, Multiconfiguration Coupled
Cluster Calculations for Excited States: Applications to Model Systems,
Chem. Phys., 87, 215-221 (1984) |
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98 |
J.
Simons, P. Jørgensen, and T. U. Helgaker, Higher Molecular-Deformation
Derivatives of the Configuration-Interaction Energy, Chem.
Phys., 86, 413-432 (1984) |
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99 |
J.
Simons, and P. Jørgensen, Geometrical Derivatives of
Dipole Moments and Polarizabilities, Int. J. Quant. Chem.,
XXV, 1135-1150 (1984) |
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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) |
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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) |
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102 |
P.
Acharya, R. Kendall, and J. Simons, Vibration-Induced Electron
Ejection in Molecular Anions, SASP 84 (1984) |
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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) |
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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) |
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105 |
A.
Banerjee, J. O. Jensen, and J. Simons, Translational and Rotational
Symmetries in Integral Derivatives, J. Chem. Phys., 82,
4566-4576 (1985) |
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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) |
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107 |
P.
K. Acharya, R. Kendall, and J. Simons, Associative Electron
Detachment: O– + H ® OH + e, J. Chem. Phys., 83, 3888-3893
(1985) |
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108 |
A.
Banerjee, N. Adams, J. Simons, and R. Shepard, Search
for Stationary Points on Surfaces, J. Phys. Chem., 89, 52-57
(1985) |
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109 |
H.
Taylor, and J. Simons, Imposition of Geometrical
Constraints on Potential Energy Surface Walking Procedures, J.
Phys. Chem., 89, 684-688 (1985) |
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110 |
R.
F. Frey, J. O. Jensen, and J. Simons, Rotational Predissociation
of Model Atom-Diatom Complexes, J. Phys. Chem., 89, 788-797
(1985) |
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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) |
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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) |
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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) |
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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) |
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115 |
H.
Taylor, and J. Simons, A Different View of
Molecular Electronic Transitions, J. Phys. Chem., 90, 580-583
(1986) |
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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) |
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117 |
M.
R. Hoffmann, and J. Simons, Analytical Energy Gradients
for Unitary Coupled-Cluster Theory, Chem. Phys. Lett., 142,
451-454 (1987) |
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118 |
J.
Simons, and K. D. Jordan, Ab Initio Electronic
Structure of Anions, Chem. Rev., 87, 535-555 (1987) |
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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) |
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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) |
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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) |
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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) |
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123 |
R.
F. Frey, and J. Simons, Fragmentation Dynamics of
Solvent Clustered Ion Pairs, J. Phys. Chem., 91, 2818-2825
(1987) |
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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) |
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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) |
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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) |
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127 |
M.
R. Hoffmann, and J. Simons, A Unitary
Multiconfigurational Coupled-Cluster Method: Theory and Applications,
J. Chem. Phys., 88, 993-1002 (1988) |
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128 |
D.
O'Neal, and J. Simons, Vibration-Induced Electron
Detachment in Acetaldehyde Enolate Anion, J. Phys. Chem., 93,
58-61 (1988) |
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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) |
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130 |
M.
Gutowski, H. Taylor, R. Hernandez, and J. Simons, ‘Double-Rydberg’
Molecular Anions, J. Phys. Chem., 92, 6179-6182 (1988) |
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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) |
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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) |
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133 |
M.
R. Hoffmann, and J. Simons, A Potentially Size-Consistent
Multiconfiguration-Based Coupled Electron Pair Approximation,
J. Chem. Phys., 90, 3671-3679 (1989) |
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134 |
J.
Simons, Modified Rotationally
Adiabatic Model for Rotational Autoionization of Dipole-Bound Molecular
Anions, J. Chem. Phys., 91, 6858-6865 (1989) |
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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) |
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136 |
J.
Simons, Size Extensivity Correction
for CAS MCSCF-CI Energies, J. Phys. Chem., 93, 626-627 (1989) |
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137 |
Ch. Walling,
and J. Simons, Two Innocent Chemists Look
at Cold Fusion, J. Phys. Chem., 93, 4693-4696 (1989) |
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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) |
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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) |
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140 |
J.
A. Nichols, H. Taylor, P. P. Schmidt, and J. Simons, Walking
on Potential Energy Surfaces, J. Chem. Phys., 92, 340-346
(1990) |
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141 |
M.
Gutowski, and J. Simons, Lifetimes of Electronically
Metastable Double-Rydberg Anions: FH2–,J.
Chem. Phys., 93, 2546-2553 (1990) |
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142 |
M.
Gutowski, and J. Simons, Double-Rydberg Anions:
Ground-State Electronic and Geometric Stabilities, J. Chem.
Phys., 93, 3874-3880 (1990) |
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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) |
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144 |
J.
Simons, and M. Gutowski, Double-Rydberg Molecular
Anions, Chem. Rev., 91, 669-677 (1991) |
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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) |
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146 |
J.
Simons, There Are No Such Things as
Orbitals, Act Two!, J. Chem. Ed., 68, 131-132 (1991) |
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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) |
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148 |
J.
Simons, A Rigorous Upper Bound
Energy for the Unitary Coupled Electron Pair Approximation (CEPA) Method,
J. Chem. Phys., 94, 5252 (1991) |
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149 |
J.
Simons, An Experimental Chemist's
Guide to Ab Initio Quantum Chemistry, J. Phys. Chem., 95,
1017-1029 (1991) |
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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) |
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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) |
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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) |
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153 |
J.
Simons, and P. B. Armentrout, Understanding Heterolytic
Bond Cleavage, J. Am. Chem. Soc., 114, 8327-8333 (1992) |
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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) |
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155 |
J.
Simons, Why Equivalent Bonds Appear
As Distinct Peaks in Photoelectron Spectra, J. Chem. Ed., 69,
522-528 (1992) |
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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) |
|
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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) |
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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) |
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159 |
A.
I. Boldyrev, and J. Simons, Ab Initio Study of
Geometrically Metastable Multiprotonated Species: MHnk+,
J. Chem. Phys., 97, 4272-4281 (1992) |
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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) |
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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) |
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162 |
R.
Hernandez, and J. Simons, Interactions of the B3
Cluster with H Atoms and H2 Molecules, J. Chem.
Phys., 96, 8251-8257 (1992) |
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163 |
E.
Earl, R. Hernandez, and J. Simons, The B3Li
Molecule's Electronic and Geometrical Structure, J. Chem.
Phys., 97, 8357-8360 (1992) |
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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) |
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165 |
A.I.
Boldyrev, and J. Simons, Rydberg Bonding in (NH4)2,
J. Phys. Chem., 96, 8840-8843 (1992) |
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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) |
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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) |
|
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168 |
J.
Nichols, and J. Simons, Frequency Dependent
Polarizability of -CC- Linked Para- Nitroaniline Monomer through Pentamer,
Chem. Phys. Lett., 210, 471-476 (1993) |
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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) |
|
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170 |
J.
Simons, Finding Transition States
When Second-Order Jahn-Teller Instability Occurs, Int. J.
Quant. Chem., 48, 211-218 (1993) |
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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) |
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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) |
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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) |
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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) |
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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) |
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176 |
A.
I. Boldyrev, and J. Simons, Theoretical Search for Small
Linear Doubly Charged Anions, J. Chem. Phys., 98, 4745-4752
(1993) |
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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) |
|
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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) |
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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) |
|
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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) |
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181 |
A.
I. Boldyrev, and J. Simons, Diatomic Molecules
Containing an Electropositive Atom Favor High Spin States, J.
Phys. Chem., 97, 1526-1532 (1993) |
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182 |
A.
I. Boldyrev, and J. Simons, Ab Initio Study of the Si2O
and Si3O Molecules, J. Phys. Chem., 97, 5875-5881
(1993) |
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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) |
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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) |
|
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185 |
M.
Gutowski, and J. Simons, Anionic States of LiFLi,
100, J. Chem. Phys., 1308-1311 (1994) |
|
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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) |
|
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187 |
M.
Gutowski, and J. Simons, New Anionic States of the
Lithium Trimer, J. Chem. Phys.,101, 4867-4877 (1994) |
|
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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) |
|
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189 |
N.
Gonzales, and J. Simons, Combining Doubly Charged
Cations and Anions to Form New Species, J. Chem. Phys., 100,
5778-5784 (1994) |
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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) |
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191 |
N.
Gonzales, and J. Simons, Al3H Stable and
Transition State Structures, J. Chem. Phys., 101, 10746-10752
(1994) |
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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) |
|
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193 |
A.
I. Boldyrev, and J. Simons, Isolated SO4-2
and PO4-3 Anions Do Not Exist, J. Phys.
Chem., 98, 2298-2300 (1994) |
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194 |
M.
Gutowski, and J. Simons, Anionic and Neutral States
of Li3O, J. Phys. Chem., 98, 8326-8330 (1994) |
|
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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) |
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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) |
|
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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) |
|
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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) |
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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) |
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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) |
|
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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) |
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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) |
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203 |
A.
I. Boldyrev, and J. Simons, Predictions of Ground States
of LiGa and NaGa, Chem. Phys. Lett., 262, 807-812 (1996) |
|
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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) |
|
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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) |
|
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206 |
A.
I. Boldyrev, and J. Simons, Why Are (MgO)n
Clusters and Crystalline MgO So Reactive?, J. Phys. Chem., 100,
8023- 8030 (1996) |
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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) |
|
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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) |
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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) |
|
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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) |
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211 |
A.
I. Boldyrev, and J. Simons, Polyhedral Ionic Molecules,
J. Am. Chem. Soc., 119, 4618-4621 (1997) |
|
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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) |
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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) |
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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) |
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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) |
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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) |
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217 |
A.
I. Boldyrev, and J. Simons, Periodic
Table of Diatomic Molecules, Parts A, B, C, John Wiley & Sons, New
York, 1997 |
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218 |
A.
I. Boldyrev, and J. Simons, Tetracoordinated Planar
Carbon in Pentaatomic Molecules, J. Am. Chem. Soc., 120,
7967-7972 (1998) |
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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) |
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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) |
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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) |
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222 |
A.
I. Boldyrev, and J. Simons, On the Ground Electronic
States of TiF and TiCl, J. Mol. Spectrosc., 188, 138-141
(1998) |
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223 |
J.
Simons, Semi-Quantum Expressions for
Electronically Non-Adiabatic Electron Ejection Rates, J. Phys.
Chem. A, 102, 6035-6042 (1998) |
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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) |
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225 |
J.
Simons, Semi-Classical Pictures of
Non-Adiabatic Induced Electron Ejection in Molecular Anions,
Advances in Quantum Chemistry, 35, 283-316 (1999) |
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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) |
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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) |
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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) |
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229 |
P.
Skurski, M. Gutowski, and J. Simons, Theoretical Study of the
Dipole-Bound Anion (HPPH3–),J. Chem.
Phys., 110, 274-280 (1999) |
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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) |
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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) |
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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) |
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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) |
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234 |
P.
Skurski, M. Gutowski, and J. Simons, Mixed Valence/Dipole-Bound
Dianions, J. Chem. Phys., 111, 9469-9474 (1999) |
|
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235 |
R.
Bell, and J. Simons, Unusual Thresholds and
Isotope Effects in Al+ + H2/D2/HD Reactions,
J. Phys. Chem., 103, 539-549 (1999) |
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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) |
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237 |
A.
I. Boldyrev, and J. Simons, On the Possibility of Mixed
Rydberg-Valence Bonds, J. Phys. Chem. A, 103, 3575-3580 (1999) |
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238 |
A.
Ketvirtis, and J. Simons, Dissociative Recombination
of H3O+, J. Phys. Chem., 103, 6552-6563
(1999) |
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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) |
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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) |
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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 |
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242 |
P.
Skurski, M, Gutowski, and J. Simons, A Bi-Dipole-Bound Dianion,
Chem. Phys. Lett., 322, 175-180 (2000) |
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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) |
|
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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) |
|
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245 |
M.
Gutowski, P. Skurski, and J. Simons, Bi-Dipole-Bound Anions,
Inter. J. Mass Spectr., 201, 245-252 (2000) |
|
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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) |
|
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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) |
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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) |
|
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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) |
|
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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) |
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251 |
P.
Skurski, and J. Simons, A Dipole-Bound Dianion,
J. Chem. Phys., 112, 6563-6570 (2000) |
|
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252 |
P.
Skurski, and J. Simons, An Unstable Anion Stabilized
in a Molecular Trap, J. Phys. Chem., 104, 712-717 (2000) |
|
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253 |
R.
Barrios, P. Skurski, and J. Simons, Characterization of the
Rydberg Bonding in (NH4)2–,J.
Phys. Chem. A, 104, 10855-10858 (2000) |
|
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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) |
|
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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) |
|
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256 |
J. Simons, Encyclopedia of mass
spectrometry: Vol. 5. Theory and Ion Chemistry 2. Theory (energies and
potential energy surfaces). Anions,
55-68 (2002) |
|
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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) |
|
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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) |
|
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259 |
S.
C. Kim, J. Simons, and F. E. Massoth, HDN Activities of
Methyl-Substituted Quinolines, J. Catal., 212, 201-206 (2002) |
|
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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) |
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261 |
P.
Skurski, and J. Simons, An Excess Electron Bound to
Urea. I. Canonical and Zwitterionic Tautomers, J. Chem. Phys.,
115, 8373-8373 (2001) |
|
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262 |
P.
Skurski, and J. Simons, An Excess Electron Bound to
Urea Oligomers. II. Chains and Ribbons, J. Chem. Phys., 115,
10731-10737 (2001) |
|
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263 |
P.
Skurski, J. Rak, and J. Simons, Is 9-Acridinamine Anion a
Dispersion-Bound Anion?, J. Chem. Phys., 115, 11193-11199
(2001) |
|
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264 |
A.
Sawicka, P. Skurski, and J. Simons, An Excess Electron Binding
to the ‘Purple’ Zwitterion Quinonoid, Chem. Phys. Lett., 362,
572-533 (2002) |
|
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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) |
|
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266 |
A.
Sawicka, P. Skurski, and J. Simons, Inverse Sodium Hydride,
J. Am. Chem. Soc., 125, 3954-3958 (2003) |
|
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|
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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) |
|
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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) |
|
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269 |
J. Simons,
An Analytical Model for Vibrational
Non-Born-Oppenheimer Induced Electron Ejection in Molecular Anions,
J. Chem. Phys., 117, 9124-9132 (2002) |
|
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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). |
|
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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) |
|
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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) |
|
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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) |
|
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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) |
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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). |
|
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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) |
|
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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) |
|
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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) |
|
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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) |
|
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280 |
M.
Sobczyk, I. Anusiewicz, P. Skurski, and J. Simons, Are
HBO- and BOH- Electronically Stable?,
Mol. Phys., 101, 1259-1265 (2003) |
|
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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) |
|
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282 |
J.
Simons, Equations of Motion (EOM)
Methods for Computing Electron Affinities, ‘Encyclopedia of
Computational Chemistry’, (2004); http://www.mrw.interscience.wiley.com/ecc/ |
|
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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) |
|
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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). |
|
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|
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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). |
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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) |
|
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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). |
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288 |
J. Simons, Response of a Molecule to
Adding or Removing an Electron, Adv. Quantum Chem.50 213-233 (2005). |
|
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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) |
|
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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).
|
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291 |
J. Simons,
Equations of Motion
Theory for Electron Affinities, Collection of Czechoslovak Chemical Communications, 70(5)
579-604 (2005).
|
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|
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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). |
|
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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) |
|
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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). |
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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). |
|
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296 |
A. Sawicka, P. Skurski, and J. Simons,Inverse Potassium Hydride-a
Theoretical Study by J. Phys. Chem. A109, 922-927 (2005) |
|
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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). |
|
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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). |
|
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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). |
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300 |
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301 |
S. Difley and J. Simons, The
Role of Angular Electron Pair Correlation in Stabilizing C602-, Inter. J. Quantum Chem. 106, 507-513 (2006). |
|
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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). |
|
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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). |
|
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304 |
J. Simons, How Very Low-energy (0.1-2
eV) Electrons Cause DNA Strand Breaks,
Adv, Quantum Chem. 52, 173-190
(2006). |
|
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305 |
M. Sobczyk and J. Simons, The Role of Excited Rydberg
States in Electron Transfer Dissociation, J. Phys. Chem. B 110, 7519-7527 (2006). |
|
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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). |
|
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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). |
|
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308 |
J. Simons, How Do Low-energy (0.1-2 eV)
Electrons Cause DNA Strand Breaks?, Acc. Chem. Res. 39, 772-779 (2006). |
|
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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). |
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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). |
|
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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). |
|
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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) |
|
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313 |
J. Simons, Molecular Anions, J.
Phys. Chem. A 112, 6401-6511 (2008) |
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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). |
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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) |
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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). |
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317 |
B. Gamoke, D. Neff, and J. Simons, The nature of PO bonds in
phosphates, J. Phys. Chem. A 113, 5677-5684 (2009) |
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318 |
D. Neff, S. Smuczynska, and J. Simons, Electron shuttling in
electron transfer dissociation, Inter. J. Mass Spec. 283, 122-134 (2009) |
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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). |
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320 |
J. Simons, Electron transfer in gaseous
positively charged peptides- relation to mass spectrometry, Annual
Reports in Computational Chemistry, Elsevier, 5, 163-183 (2009). |
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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). |
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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) |
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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). |
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324 |
J. Simons, One-Electron
Electron-Molecule Potentials Consistent with Ab Initio Møller-Plesset
Theory, J. Phys. Chem. A 114, 8631-8643 (2010). |
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325 |
J. Simons, Theoretical Study of Negative
Molecular Ions, Ann. Rev. Phys. Chem. 62, 107-128 (2011). |
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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). |
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327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 |
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. Świerszcz, 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 K. Gasperich, K. D. Jordan, and J. Simons, Strategy for Creating
Rational Fraction Fits to Stabilization Graph Data on Metastable Electronic
States, Chem. Phys. 515,
342-349 (2018) Marcin
Czapla, Jack Simons and Piotr Skurski, Dissociative electron
attachment to HGaF4 Lewis–Brønsted superacid , Phys. Chem. Chem. Phys.
(2018) 20, 21739-21745 Sylwia Freza,
Iwona Anusiewicz, Jack Simons, Piotr Skurski . A metastable
[(MgF3)2]2− dianion composed of two superhalogen anions, J.
Fluorine Chem. (2019) 220, 41-47. J. Simons, Concluding
remarks for advances in ion spectroscopy, Faraday Discussion, Faraday
Discuss. (2019), 217, 623-643 Iwona Anusiewicz, Piotr Skurski, and
Jack Simons, Fate of
Dipole-bound Anion States when Hydrated, J. Phys. Chem. A (2020) 124, 2064-2076. Iwona Anusiewicz, Dawid Faron, Piotr Skurski, and Jack Simons, Unusual and Conventional
Dative Bond Formation by s-Lone Pair Donation from Alkaline Earth Metal Atoms
to BH, AlH, and GaH, J. Phys. Chem. A (2020) 124, 5369-5377 Jack Simons, Ejecting Electrons from
Molecular Anions via Shine, Shake/Rattle, and Roll, J. Phys. Chem. A (2020)
124,
8778-8797 Jakub Brzeski,
Piotr Skurski, and Jack Simons, Caralumane Superacids of
Lewis and Brønsted Character, J. Phys. Chem. A (2021) 125, 999-1011 Jack
Simons, Analysis of
Stabilization and Extrapolation Methods for Determining Energies and Lifetimes
of Metastable Electronic States, J. Phys. Chem. A (2021) 125, 35
7735-7749. Jack Simons,
Do not forget the
Rydberg orbitals, J. Chem. Phys. 156, 100901 (2022) Iwona
Anusiewicz, Piotr Skurski, and Jack Simons, Finding Valence Antibonding
Levels while Avoiding Rydberg, Pseudo-continuum, and Dipole-Bound Orbitals,
J. Am. Chem. Soc. (2022) Jack
Simons, Why is Qutantum
Chemistry so Complicated?, J. Am. Chem. Soc., 145, 4343- 4354 (2023) Jack
Simons, Molecular Anions
Perspective, J. Phys. Chem. A (2023) Jack
Simons, An Environmental
Impact Statement for Molecular Anions, Phys. Chem. Chem. Phys. 26,
1564-1586, 2024 Jack
Simons and Piotr Skurski, Two Potential Paths for OH
Radical Formation on Surfaces of Pure Water Microdroplets, J, Chem. Phys.
160, 034708, 2024 Books and Websites |
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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. |
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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. |
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3 |
P.
Jørgensen, and J. Simons, eds., Geometrical Derivative of Energy Surfaces and Molecular
Properties, D. Reidel Publishing
Company (1985) |
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4 |
J.
Simons, and J. Nichols, Quantum
Mechanics in Chemistry, Oxford University Press (1997) |
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5 |
J.
Simons, An Introduction to Theoretical
Chemistry, Cambridge University Press (2003) |
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6 |
Theoretical
Chemistry Web Site, http://simons.hec.utah.edu/TheoryPage |
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7 |
J.
Simons, Molecular
Anions Web Site, http://www.hec.utah.edu/anions |
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8 |
J.
Simons, Streaming videos on electronic structure theory, http://www.hec.utah.edu/ESTheory/
Also available on
YouTube |
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9 |
J.
Simons, An Introduction to Theoretical Chemistry, Second Edition. |