| Year |
Citation |
Score |
| 2024 |
Simons J. An environmental impact statement for molecular anions. Physical Chemistry Chemical Physics : Pccp. 26: 1564-1586. PMID 38126406 DOI: 10.1039/d3cp04842j |
0.329 |
|
| 2022 |
Anusiewicz I, Skurski P, Simons J. Finding Valence Antibonding Levels while Avoiding Rydberg, Pseudo-continuum, and Dipole-Bound Orbitals. Journal of the American Chemical Society. 144: 11348-11363. PMID 35699697 DOI: 10.1021/jacs.2c03422 |
0.373 |
|
| 2022 |
Simons J. Do not forget the Rydberg orbitals. The Journal of Chemical Physics. 156: 100901. PMID 35291772 DOI: 10.1063/5.0084574 |
0.376 |
|
| 2020 |
Anusiewicz I, Faron D, Skurski P, Simons J. Unusual and Conventional Dative Bond Formation by s-Lone Pair Donation from Alkaline Earth Metal Atoms to BH, AlH, and GaH. The Journal of Physical Chemistry. A. PMID 32498519 DOI: 10.1021/Acs.Jpca.0C03432 |
0.43 |
|
| 2020 |
Anusiewicz I, Skurski P, Simons J. Fate of Dipole-Bound Anion States when Hydrated. The Journal of Physical Chemistry. A. PMID 32065750 DOI: 10.1021/Acs.Jpca.0C00360 |
0.428 |
|
| 2019 |
Freza S, Anusiewicz I, Simons J, Skurski P. A metastable [(MgF3)2]2− dianion composed of two superhalogen anions Journal of Fluorine Chemistry. 220: 41-47. DOI: 10.1016/J.Jfluchem.2019.02.007 |
0.455 |
|
| 2018 |
Czapla M, Simons J, Skurski P. Dissociative electron attachment to HGaF Lewis-Brønsted superacid. Physical Chemistry Chemical Physics : Pccp. PMID 30105336 DOI: 10.1039/C8Cp04007A |
0.462 |
|
| 2018 |
Gasperich K, Jordan K, Simons J. Strategy for creating rational fraction fits to stabilization graph data on metastable electronic states Chemical Physics. 515: 342-349. DOI: 10.1016/J.Chemphys.2018.07.019 |
0.402 |
|
| 2017 |
Brzeski J, Czapla M, Skurski P, Simons J. Selected boron, aluminum, and gallium trihalide and trihydride anions Chemical Physics. 482: 387-392. DOI: 10.1016/J.Chemphys.2016.05.008 |
0.396 |
|
| 2015 |
Hirata S, Hermes MR, Simons J, Ortiz JV. General-Order Many-Body Green's Function Method. Journal of Chemical Theory and Computation. 11: 1595-606. PMID 26574369 DOI: 10.1021/Acs.Jctc.5B00005 |
0.406 |
|
| 2014 |
Anusiewicz I, Skurski P, Simons J. Refinements to the Utah-Washington mechanism of electron capture dissociation Journal of Physical Chemistry B. 118: 7892-7901. PMID 24605784 DOI: 10.1021/Jp5004819 |
0.431 |
|
| 2014 |
Sieradzan I, Marchaj M, Anusiewicz I, Skurski P, Simons J. Prediction of thymine dimer repair by electron transfer from photoexcited 8-aminoguanine or its deprotonated anion Journal of Physical Chemistry A. 118: 7194-7200. PMID 24384056 DOI: 10.1021/Jp411666A |
0.364 |
|
| 2014 |
Jordan KD, Voora VK, Simons J. Negative electron affinities from conventional electronic structure methods Theoretical Chemistry Accounts. 133: 1-5. DOI: 10.1007/S00214-014-1445-1 |
0.461 |
|
| 2013 |
Stanca-Kaposta EC, Carçabal P, Cocinero EJ, Hurtado P, Simons JP. Carbohydrate-aromatic interactions: vibrational spectroscopy and structural assignment of isolated monosaccharide complexes with p-hydroxy toluene and N-acetyl l-tyrosine methylamide. The Journal of Physical Chemistry. B. 117: 8135-42. PMID 23773008 DOI: 10.1021/Jp404527S |
0.346 |
|
| 2013 |
Anusiewicz I, Świerszcz I, Skurski P, Simons J. Mechanism for Repair of Thymine Dimers by Photoexcitation of Proximal 8-Oxo-7,8-dihydroguanine Journal of Physical Chemistry A. 117: 1240-1253. PMID 22894719 DOI: 10.1021/Jp305561U |
0.358 |
|
| 2013 |
Marchaj M, Sieradzan I, Anusiewicz I, Skurski P, Simons J. 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 Molecular Physics. 111: 1580-1588. DOI: 10.1080/00268976.2013.787152 |
0.463 |
|
| 2013 |
Simons J. Coulomb Potentials Have Strong Effects on Anion Electronic States Journal of Physical Chemistry C. 117: 22314-22324. DOI: 10.1021/Jp402474D |
0.416 |
|
| 2012 |
Jin L, Simons JP, Gerber RB. Monosaccharide-water complexes: vibrational spectroscopy and anharmonic potentials. The Journal of Physical Chemistry. A. 116: 11088-94. PMID 22559823 DOI: 10.1021/Jp303080K |
0.349 |
|
| 2012 |
Xie HB, Jin L, Rudić S, Simons JP, Gerber RB. Computational studies of protonated β-D-galactose and its hydrated complex: structures, interactions, proton transfer dynamics, and spectroscopy. The Journal of Physical Chemistry. B. 116: 4851-9. PMID 22489826 DOI: 10.1021/Jp3028325 |
0.361 |
|
| 2012 |
Świerszcz I, Skurski P, Simons J. Dipole and Coulomb forces in electron capture dissociation and electron transfer dissociation mass spectroscopy. Journal of Physical Chemistry A. 116: 1828-1837. PMID 22283160 DOI: 10.1021/Jp210915C |
0.458 |
|
| 2012 |
Rudi? S, Xie HB, Gerber RB, Simons JP. Protonated sugars: Vibrational spectroscopy and conformational structure of protonated O-methyl α-D-galactopyranoside Molecular Physics. 110: 1609-1615. DOI: 10.1080/00268976.2012.660206 |
0.364 |
|
| 2012 |
Sagar R, Rudi? S, Gamblin DP, Scanlan EM, Vaden TD, Odell B, Claridge TDW, Simons JP, Davis BG. Conformational effects in sugar ions: Spectroscopic investigations in the gas phase and in solution Chemical Science. 3: 2307-2313. DOI: 10.1039/C2Sc20341C |
0.338 |
|
| 2012 |
Simons J, Ledvina AR. Spatial extent of fragment-ion abundances in electron transfer dissociation and electron capture dissociation mass spectrometry of peptides International Journal of Mass Spectrometry. 330: 85-94. DOI: 10.1016/J.Ijms.2012.07.014 |
0.391 |
|
| 2011 |
Pincu M, Cocinero EJ, Mayorkas N, Brauer B, Davis BG, Gerber RB, Simons JP. Isotopic hydration of cellobiose: vibrational spectroscopy and dynamical simulations. The Journal of Physical Chemistry. A. 115: 9498-509. PMID 21631124 DOI: 10.1021/Jp112109P |
0.364 |
|
| 2011 |
Brauer B, Pincu M, Buch V, Bar I, Simons JP, Gerber RB. Vibrational spectra of α-glucose, β-glucose, and sucrose: anharmonic calculations and experiment. The Journal of Physical Chemistry. A. 115: 5859-72. PMID 21391638 DOI: 10.1021/Jp110043K |
0.344 |
|
| 2011 |
Jin L, Simons JP, Gerber RB. Structures of the xylose-water complex: Energetics, transitions between conformers and spectroscopy Chemical Physics Letters. 518: 49-54. DOI: 10.1016/J.Cplett.2011.11.008 |
0.369 |
|
| 2010 |
Simons J. Analytical model for rates of electron attachment and intramolecular electron transfer in electron transfer dissociation mass spectrometry. Journal of the American Chemical Society. 132: 7074-7085. PMID 20438123 DOI: 10.1021/Ja100240F |
0.42 |
|
| 2010 |
Simons J. One-Electron Electron−Molecule Potentials Consistent with ab Initio Møller−Plesset Theory† Journal of Physical Chemistry A. 114: 8631-8643. PMID 20380369 DOI: 10.1021/Jp1006445 |
0.446 |
|
| 2010 |
Neff D, Simons J. Analytical and computational studies of intramolecular electron transfer pertinent to electron transfer and electron capture dissociation mass spectrometry. Journal of Physical Chemistry A. 114: 1309-1323. PMID 19731901 DOI: 10.1021/Jp9057059 |
0.752 |
|
| 2010 |
Simons J. Mechanisms for S–S and N–Cα bond cleavage in peptide ECD and ETD mass spectrometry Chemical Physics Letters. 484: 81-95. DOI: 10.1016/J.Cplett.2009.10.062 |
0.39 |
|
| 2009 |
Cocinero EJ, Gamblin DP, Davis BG, Simons JP. The building blocks of cellulose: the intrinsic conformational structures of cellobiose, its epimer, lactose, and their singly hydrated complexes. Journal of the American Chemical Society. 131: 11117-23. PMID 19722675 DOI: 10.1021/Ja903322W |
0.34 |
|
| 2009 |
Gamoke B, Neff D, Simons J. Nature of PO bonds in phosphates. The Journal of Physical Chemistry. A. 113: 5677-84. PMID 19378976 DOI: 10.1021/Jp810014S |
0.734 |
|
| 2009 |
Swanson JM, Simons J. Role of charge transfer in the structure and dynamics of the hydrated proton. The Journal of Physical Chemistry. B. 113: 5149-61. PMID 19309128 DOI: 10.1021/Jp810652V |
0.327 |
|
| 2009 |
Cocinero EJ, Stanca-Kaposta EC, Gamblin DP, Davis BG, Simons JP. Peptide secondary structures in the gas phase: consensus motif of N-linked glycoproteins. Journal of the American Chemical Society. 131: 1282-7. PMID 19115850 DOI: 10.1021/Ja808687J |
0.325 |
|
| 2009 |
Simons J. Chapter 8 Electron Transfer in Gaseous Positively Charged Peptides - Relation to Mass Spectrometry Annual Reports in Computational Chemistry. 5: 163-183. DOI: 10.1016/S1574-1400(09)00508-8 |
0.421 |
|
| 2009 |
Neff D, Smuczynska S, Simons J. Electron shuttling in electron transfer dissociation International Journal of Mass Spectrometry. 283: 122-134. DOI: 10.1016/J.Ijms.2009.02.021 |
0.77 |
|
| 2009 |
Su Z, Cocinero EJ, Stanca-Kaposta EC, Davis BG, Simons JP. Carbohydrate-aromatic interactions: A computational and IR spectroscopic investigation of the complex, methyl α-l-fucopyranoside · toluene, isolated in the gas phase Chemical Physics Letters. 471: 17-21. DOI: 10.1016/J.Cplett.2009.02.043 |
0.327 |
|
| 2009 |
Simons J. Electron propagator studies of molecular anions International Journal of Quantum Chemistry. 22: 575-581. DOI: 10.1002/Qua.560220849 |
0.439 |
|
| 2009 |
Chuljian DT, Ozment J, Simons J. Intramolecular energy transfer and predissociation in C-state HCN International Journal of Quantum Chemistry. 22: 435-444. DOI: 10.1002/Qua.560220841 |
0.406 |
|
| 2009 |
Shepard R, Simons J. The electronic structure of singlet cyclopentadienylidene International Journal of Quantum Chemistry. 18: 349-353. DOI: 10.1002/Qua.560180837 |
0.464 |
|
| 2009 |
Shepard R, Simons J. Multiconfigurational wavefunction optimization using the unitary group method International Journal of Quantum Chemistry. 18: 211-228. DOI: 10.1002/Qua.560180825 |
0.303 |
|
| 2009 |
Simons J. The complex coordinate rotation method and exterior scaling: A simple example International Journal of Quantum Chemistry. 18: 113-121. DOI: 10.1002/Qua.560180814 |
0.346 |
|
| 2009 |
Banerjee A, Shepard R, Simons J. One‐particle green's function with multiconfiguration reference states International Journal of Quantum Chemistry. 14: 389-404. DOI: 10.1002/Qua.560140832 |
0.319 |
|
| 2009 |
Imai R, Chen T, Simons J. Direct calculation of density matrices: Natural orbitals and occupation numbers of model conjugated molecules International Journal of Quantum Chemistry. 8: 323-333. DOI: 10.1002/Qua.560080837 |
0.382 |
|
| 2009 |
Smuczyńska S, Simons J. Effects of local Coulomb potentials on acid and base protonation–deprotonation rates and equilibria International Journal of Quantum Chemistry. 109: 3120-3130. DOI: 10.1002/Qua.22230 |
0.354 |
|
| 2008 |
Vaden TD, de Boer TS, Simons JP, Snoek LC, Suhai S, Paizs B. Vibrational spectroscopy and conformational structure of protonated polyalanine peptides isolated in the gas phase. The Journal of Physical Chemistry. A. 112: 4608-16. PMID 18444632 DOI: 10.1021/Jp800069N |
0.316 |
|
| 2008 |
Neff D, Simons J. Theoretical study of electron capture dissociation of [Mg(H2O)n]2+ clusters International Journal of Mass Spectrometry. 277: 166-174. DOI: 10.1016/J.Ijms.2008.05.018 |
0.733 |
|
| 2008 |
Neff D, Sobczyk M, Simons J. Through-space and through-bond electron transfer within positively charged peptides in the gas phase International Journal of Mass Spectrometry. 276: 91-101. DOI: 10.1016/J.Ijms.2008.04.012 |
0.747 |
|
| 2008 |
Sobczyk M, Neff D, Simons J. Theoretical study of through-space and through-bond electron transfer within positively charged peptides in the gas phase International Journal of Mass Spectrometry. 269: 149-164. DOI: 10.1016/J.Ijms.2007.10.003 |
0.724 |
|
| 2007 |
Kalcher J, Skurski P, Simons J. Electron binding capabilities of some silylenes having small singlet-triplet splittings or triplet ground states. Journal of Physical Chemistry A. 111: 401-410. PMID 17214478 DOI: 10.1021/Jp066551E |
0.382 |
|
| 2007 |
Simons J. How Very Low-Energy (0.1–2 eV) Electrons Cause DNA Strand Breaks Advances in Quantum Chemistry. 52. DOI: 10.1016/S0065-3276(06)52008-8 |
0.419 |
|
| 2007 |
Skurski P, Sobczyk M, Jakowski J, Simons J. Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation International Journal of Mass Spectrometry. 265: 197-212. DOI: 10.1016/J.Ijms.2007.02.001 |
0.383 |
|
| 2006 |
Jockusch RA, Talbot FO, Rogers PS, Simone MI, Fleet GW, Simons JP. Carbohydrate amino acids: the intrinsic conformational preference for a beta-turn-type structure in a carbopeptoid building block. Journal of the American Chemical Society. 128: 16771-7. PMID 17177427 DOI: 10.1021/Ja0607133 |
0.338 |
|
| 2006 |
Simons J. How do low-energy (0.1-2 eV) electrons cause DNA-strand breaks? Accounts of Chemical Research. 39: 772-779. PMID 17042477 DOI: 10.1021/Ar0680769 |
0.417 |
|
| 2006 |
Massoth FE, Politzer P, Concha MC, Murray JS, Jakowski J, Simons J. Catalytic hydrodeoxygenation of methyl-substituted phenols: correlations of kinetic parameters with molecular properties. The Journal of Physical Chemistry. B. 110: 14283-91. PMID 16854134 DOI: 10.1021/Jp057332G |
0.302 |
|
| 2006 |
Strohmeier M, Barich DH, Grant DM, Miller JS, Pugmire RJ, Simons J. Solid-state NMR spectra and long intradimer bonds in the pi-[TCNE]22- dianion. The Journal of Physical Chemistry. A. 110: 7962-9. PMID 16789786 DOI: 10.1021/Jp061920S |
0.437 |
|
| 2006 |
Sobczyk M, Simons J. The role of excited Rydberg States in electron transfer dissociation. The Journal of Physical Chemistry. B. 110: 7519-27. PMID 16599533 DOI: 10.1021/Jp0604701 |
0.454 |
|
| 2006 |
Anusiewicz I, Berdys-Kochanska J, Skurski P, Simons J. Simulating Electron Transfer Attachment to a Positively Charged Model Peptide Journal of Physical Chemistry A. 110: 1261-1266. PMID 16435786 DOI: 10.1021/Jp052914J |
0.403 |
|
| 2006 |
Cardoen W, Gdanitz R, Simons J. Transition-State Energy and Geometry, Exothermicity, and van der Waals Wells on the F + H2 → FH + H Ground-State Surface Calculated at the r12-ACPF-2 Level† Journal of Physical Chemistry A. 110: 564-571. PMID 16405328 DOI: 10.1021/Jp052318P |
0.786 |
|
| 2006 |
Sobczyk M, Simons J. Distance dependence of through-bond electron transfer rates in electron-capture and electron-transfer dissociation International Journal of Mass Spectrometry. 253: 274-280. DOI: 10.1016/J.Ijms.2006.05.003 |
0.436 |
|
| 2006 |
Théodore M, Sobczyk M, Simons J. Cleavage of thymine N3–H bonds by low-energy electrons attached to base π∗ orbitals Chemical Physics. 329: 139-147. DOI: 10.1016/J.Chemphys.2006.05.012 |
0.409 |
|
| 2006 |
Cardoen W, Simons J, Gdanitz RJ. F + H2 FH + H potential energy surface: Construction of the reference configuration state function space and MR-ACPF-2 results International Journal of Quantum Chemistry. 106: 1516-1527. DOI: 10.1002/Qua.20935 |
0.784 |
|
| 2006 |
Difley S, Simons J. Role of angular electron pair correlation in stabilizing C 2−60 International Journal of Quantum Chemistry. 106: 507-513. DOI: 10.1002/Qua.20777 |
0.421 |
|
| 2005 |
Macleod NA, Butz P, Simons JP, Grant GH, Baker CM, Tranter GE. Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation. Physical Chemistry Chemical Physics : Pccp. 7: 1432-40. PMID 19787965 DOI: 10.1039/B501098E |
0.365 |
|
| 2005 |
Sobczyk M, Anusiewicz I, Berdys-Kochanska J, Sawicka A, Skurski P, Simons J. Coulomb-assisted dissociative electron attachment: application to a model peptide. The Journal of Physical Chemistry. A. 109: 250-8. PMID 16839114 DOI: 10.1021/Jp0463114 |
0.437 |
|
| 2005 |
Anusiewicz I, Berdys-Kochanska J, Czaplewski C, Sobczyk M, Daranowski EM, Skurski P, Simons J. Charge loss in gas-phase multiply negatively charged oligonucleotides. The Journal of Physical Chemistry. A. 109: 240-9. PMID 16839113 DOI: 10.1021/Jp046913N |
0.37 |
|
| 2005 |
Sawicka A, Skurski P, Simons J. Inverse potassium hydride: a theoretical study. Journal of Physical Chemistry A. 109: 922-927. PMID 16838965 DOI: 10.1021/Jp0455576 |
0.356 |
|
| 2005 |
Anusiewicz I, Berdys-Kochanska J, Simons J. Electron attachment step in electron capture dissociation (ECD) and electron transfer dissociation (ETD). Journal of Physical Chemistry A. 109: 5801-5813. PMID 16833914 DOI: 10.1021/Jp050218D |
0.416 |
|
| 2005 |
Anusiewicz I, Sobczyk M, Berdys-Kochanska J, Skurski P, Simons J. A theoretical model for indirect dissociative electron attachment. The Journal of Physical Chemistry. A. 109: 484-92. PMID 16833369 DOI: 10.1021/Jp046914F |
0.432 |
|
| 2005 |
Anusiewicz I, Jasionowski M, Skurski P, Simons J. Backbone and side-chain cleavages in electron detachment dissociation (EDD). Journal of Physical Chemistry A. 109: 11332-11337. PMID 16331920 DOI: 10.1021/Jp055018G |
0.381 |
|
| 2005 |
Hünig I, Painter AJ, Jockusch RA, Carçabal P, Marzluff EM, Snoek LC, Gamblin DP, Davis BG, Simons JP. Adding water to sugar: a spectroscopic and computational study of alpha- and beta-phenylxyloside in the gas phase. Physical Chemistry Chemical Physics : Pccp. 7: 2474-80. PMID 15962032 DOI: 10.1039/B504230E |
0.341 |
|
| 2005 |
Simons J. Equations Of Motion Theory For Electron Affinities Collection of Czechoslovak Chemical Communications. 70: 579-604. DOI: 10.1135/Cccc20050579 |
0.451 |
|
| 2005 |
Simons JP, Jockusch RA, Çarçabal P, Hünig I, Kroemer RT, Macleod NA, Snoek LC. Sugars in the gas phase. Spectroscopy, conformation, hydration, co-operativity and selectivity International Reviews in Physical Chemistry. 24: 489-531. DOI: 10.1080/01442350500415107 |
0.356 |
|
| 2005 |
Simons J. Response of a Molecule to Adding or Removing an Electron Advances in Quantum Chemistry. 50: 213-233. DOI: 10.1016/S0065-3276(05)50010-8 |
0.455 |
|
| 2005 |
Sobczyk M, Skurski P, Simons J. Dissociative Low-Energy Electron Attachment to the C–S Bond of H3CSCH3 Influenced by Coulomb Stabilization Advances in Quantum Chemistry. 48: 239-251. DOI: 10.1016/S0065-3276(05)48015-6 |
0.441 |
|
| 2005 |
Sawicka A, Berdys‐Kochańska J, Skurski P, Simons J. Low-Energy (0.1 eV) Electron Attachment S-S Bond Cleavage Assisted by Coulomb Stabilization International Journal of Quantum Chemistry. 102: 838-846. DOI: 10.1002/Qua.20449 |
0.331 |
|
| 2004 |
Berdys J, Anusiewicz I, Skurski P, Simons J. Damage to model DNA fragments from very low-energy (<1 eV) electrons. Journal of the American Chemical Society. 126: 6441-6447. PMID 15149241 DOI: 10.1021/Ja049876M |
0.424 |
|
| 2004 |
Macleod NA, Butz P, Simons JP, Grant GH, Baker CM, Tranter GE. Electronic circular dichroism spectroscopy of 1-(R)-phenylethanol: The "sector rule" revisited and an exploration of solvent effects Israel Journal of Chemistry. 44: 27-36. DOI: 10.1560/Lm77-Umav-80Ef-Vywc |
0.399 |
|
| 2004 |
Jockusch RA, Talbot FO, Asano N, Fleet GW, Simons JP. Gas-phase structure and conformation of the glycosidase and ceramide glucosyltransferase inhibitor N-benzyl deoxynojirimycin Physical Chemistry Chemical Physics. 6: 5283-5287. DOI: 10.1039/B413672A |
0.328 |
|
| 2004 |
Carcabal P, Kroemer RT, Snoek LC, Simons JP, Bakker JM, Compagnon I, Meijer G, Helden Gv. Hydrated complexes of tryptophan: ion dip infrared spectroscopy in the ‘molecular fingerprint’ region, 100–2000 cm−1 Physical Chemistry Chemical Physics. 6: 4546-4552. DOI: 10.1039/B411757C |
0.305 |
|
| 2004 |
Berdys J, Skurski P, Simons J. Damage to Model DNA Fragments by 0.25−1.0 eV Electrons Attached to a Thymine π* Orbital Journal of Physical Chemistry B. 108: 5800-5805. DOI: 10.1021/Jp049728I |
0.437 |
|
| 2004 |
Anusiewicz I, Berdys J, Sobczyk M, Skurski P, Simons J. Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons Journal of Physical Chemistry A. 108: 11381-11387. DOI: 10.1021/Jp047389N |
0.412 |
|
| 2004 |
Gdanitz RJ, Cardoen W, Windus TL, Simons J. Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase Journal of Physical Chemistry A. 108: 515-518. DOI: 10.1021/Jp036852D |
0.806 |
|
| 2004 |
Lee Y, Jung J, Kim B, Butz P, Snoek LC, Kroemer RT, Simons JP. Alanyl Side Chain Folding in Phenylalanine: Conformational Assignments through Ultraviolet Rotational Band Contour Analysis Journal of Physical Chemistry A. 108: 69-73. DOI: 10.1021/Jp0368280 |
0.305 |
|
| 2004 |
Berdys J, Anusiewicz I, Skurski P, Simons J. Theoretical Study of Damage to DNA by 0.2−1.5 eV Electrons Attached to Cytosine† Journal of Physical Chemistry A. 108: 2999-3005. DOI: 10.1021/Jp035957D |
0.423 |
|
| 2004 |
Sawicka A, Skurski P, Simons J. Excess Electron Attachment to Disulfide-Bridged L,L-Cystine. An ab Initio Study Journal of Physical Chemistry A. 108: 4261-4268. DOI: 10.1021/Jp0311862 |
0.456 |
|
| 2003 |
Jakowski J, Simons J. Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)22 Journal of the American Chemical Society. 125: 16089-16096. PMID 14678001 DOI: 10.1021/Ja030240P |
0.44 |
|
| 2003 |
Del Sesto RE, Arif AM, Novoa JJ, Anusiewicz I, Skurski P, Simons J, Dunn BC, Eyring EM, Miller JS. Chemical reduction of 2,4,6-tricyano-1,3,5-triazine and 1,3,5-tricyanobenzene. Formation of novel 4,4',6,6'-Tetracyano-2,2'-bitriazine and its radical anion. The Journal of Organic Chemistry. 68: 3367-79. PMID 12713334 DOI: 10.1021/Jo025833H |
0.337 |
|
| 2003 |
Sawicka A, Skurski P, Simons J. Inverse sodium hydride: a theoretical study. Journal of the American Chemical Society. 125: 3954-3958. PMID 12656631 DOI: 10.1021/Ja021136V |
0.362 |
|
| 2003 |
Snoek LC, Mourik TV, Simons JP. Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline Molecular Physics. 101: 1239-1248. DOI: 10.1080/0026897031000099853 |
0.34 |
|
| 2003 |
Sobczyk M, Anusiewicz I, Skurski P, Simons J. Are HBO− and BOH− electronically stable? Molecular Physics. 101: 1259-1265. DOI: 10.1080/0026897021000018312 |
0.431 |
|
| 2003 |
Anusiewicz I, Berdys J, Simons J, Skurski P. Electron detachment energies in high-symmetry alkali halide solvated-electron anions Journal of Chemical Physics. 119: 902-908. DOI: 10.1063/1.1580113 |
0.433 |
|
| 2003 |
Snoek LC, Mourik Tv, Çarçabal P, Simons JP. Neurotransmitters in the gas phase: hydrated noradrenaline Physical Chemistry Chemical Physics. 5: 4519-4526. DOI: 10.1039/B307063H |
0.384 |
|
| 2003 |
Ervin KM, Anusiewicz I, Skurski P, Simons J, Lineberger WC. The only stable state of O2 - is the X 2∏g ground state and it (still!) has an adiabatic electron detachment energy of 0.45 eV Journal of Physical Chemistry A. 107: 8521-8529. DOI: 10.1021/Jp0357323 |
0.421 |
|
| 2003 |
Sawicka A, Skurski P, Hudgins RR, Simons J. Model Calculations Relevant to Disulfide Bond Cleavage via Electron Capture Influenced by Positively Charged Groups Journal of Physical Chemistry B. 107: 13505-13511. DOI: 10.1021/Jp035675D |
0.458 |
|
| 2003 |
Jockusch RA, Kroemer RT, Talbot FO, Simons JP. Hydrated sugars in the gas phase: Spectroscopy and conformation of singly hydrated phenyl β-D-glucopyranoside Journal of Physical Chemistry A. 107: 10725-10732. DOI: 10.1021/Jp0351730 |
0.354 |
|
| 2003 |
Sobczyk M, Skurski P, Simons J. Bound-Excited Electronic States of the Anion of 2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane† Journal of Physical Chemistry A. 107: 7084-7091. DOI: 10.1021/Jp0222999 |
0.426 |
|
| 2003 |
Sawicka A, Anusiewicz I, Skurski P, Simons J. Dipole‐bound anions supported by charge–transfer interaction: Anionic states of HnF3−nN → BH3 and H3N → BHnF3−n (n = 0, 1, 2, 3) International Journal of Quantum Chemistry. 92: 367-375. DOI: 10.1002/Qua.10517 |
0.378 |
|
| 2002 |
Rak J, Skurski P, Simons J, Gutowski M. Low-energy tautomers and conformers of neutral and protonated arginine. Journal of the American Chemical Society. 123: 11695-707. PMID 11716727 DOI: 10.1021/Ja011357L |
0.408 |
|
| 2002 |
Skurski P, Rak J, Simons J, Gutowski M. Quasidegeneracy of zwitterionic and canonical tautomers of arginine solvated by an excess electron. Journal of the American Chemical Society. 123: 11073-4. PMID 11686717 DOI: 10.1021/Ja011358D |
0.389 |
|
| 2002 |
Simons J. An analytical model for vibrational non-Born-Oppenheimer induced electron ejection in molecular anions Journal of Chemical Physics. 117: 9124-9132. DOI: 10.1063/1.1515766 |
0.389 |
|
| 2002 |
Borst DR, Joireman PW, Pratt DW, Robertson EG, Simons JP. High resolution electronic spectroscopy of three n-alkylbenzenes: Ethyl-, propyl-, and butylbenzene Journal of Chemical Physics. 116: 7057-7064. DOI: 10.1063/1.1462578 |
0.365 |
|
| 2002 |
Skurski P, Simons J. An excess electron bound to urea. III. The urea dimer as an electron trap Journal of Chemical Physics. 116: 6118-6125. DOI: 10.1063/1.1459706 |
0.481 |
|
| 2002 |
Whitehead A, Barrios R, Simons J. Stabilization calculation of the energy and lifetime of metastable SO42 Journal of Chemical Physics. 116: 2848-2851. DOI: 10.1063/1.1436469 |
0.436 |
|
| 2002 |
Snoek LC, Kroemer RT, Simons JP. A spectroscopic and computational exploration of tryptophan–water cluster structures in the gas phase Physical Chemistry Chemical Physics. 4: 2130-2139. DOI: 10.1039/B200059H |
0.307 |
|
| 2002 |
Anusiewicz I, Skurski P, Simons J. First Evidence of Rhombic (NaCl)2-. Ab Initio Reexamination of the Sodium Chloride Dimer Anion Journal of Physical Chemistry A. 106: 10636-10644. DOI: 10.1021/Jp021318B |
0.47 |
|
| 2002 |
Barrios R, Skurski P, Simons J. Mechanism for Damage to DNA by Low-Energy Electrons † Journal of Physical Chemistry B. 106: 7991-7994. DOI: 10.1021/Jp013861I |
0.447 |
|
| 2002 |
Sawicka A, Skurski P, Simons J. An excess electron binding to the `purple' zwitterion quinonoid Chemical Physics Letters. 362: 527-533. DOI: 10.1016/S0009-2614(02)01078-3 |
0.42 |
|
| 2001 |
Skurski P, Rak J, Simons J. Is 9-acridinamine anion a dispersion-bound anion? Journal of Chemical Physics. 115: 11193-11199. DOI: 10.1063/1.1419059 |
0.448 |
|
| 2001 |
Skurski P, Simons J. An excess electron bound to urea oligomers. II. Chains and ribbons Journal of Chemical Physics. 115: 10731-10737. DOI: 10.1063/1.1418441 |
0.402 |
|
| 2001 |
Skurski P, Simons J. An excess electron bound to urea. I. Canonical and zwitterionic tautomers Journal of Chemical Physics. 115: 8373-8380. DOI: 10.1063/1.1412003 |
0.48 |
|
| 2001 |
Skurski P, Gutowski M, Simons J. Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization The Journal of Chemical Physics. 114: 7443-7449. DOI: 10.1063/1.1358863 |
0.448 |
|
| 2001 |
Snoek LC, Kroemer RT, Hockridge MR, Simons JP. Conformational landscapes of aromatic amino acids in the gas phase : infrared and ultraviolet ion dip spectroscopy of tryptophan Physical Chemistry Chemical Physics. 3: 1819-1826. DOI: 10.1039/B101296G |
0.4 |
|
| 2001 |
Robertson EG, Hockridge MR, Jelfs PD, Simons JP. IR-UV ion-depletion and fluorescence spectroscopy of 2-phenylacetamide clusters : hydration of a primary amide Physical Chemistry Chemical Physics. 3: 786-795. DOI: 10.1039/B009284N |
0.358 |
|
| 2001 |
Mons M, Dimicoli I, Tardivel B, Piuzzi F, Robertson EG, Simons JP. Energetics of the Gas Phase Hydrates of trans-Formanilide : A Microscopic Approach to the Hydration Sites of the Peptide bond Journal of Physical Chemistry A. 105: 969-973. DOI: 10.1021/Jp003152P |
0.381 |
|
| 2001 |
Butz P, Kroemer RT, Macleod NA, Robertson EG, Simons JP. Conformational Preferences of Neurotransmitters: Norephedrine and the Adrenaline Analogue, 2-Methylamino-1-phenylethanol Journal of Physical Chemistry A. 105: 1050-1056. DOI: 10.1021/Jp003121U |
0.347 |
|
| 2001 |
Butz P, Kroemer RT, Macleod aNA, Simons JP. Conformational Preferences of Neurotransmitters: Ephedrine and Its Diastereoisomer, Pseudoephedrine Journal of Physical Chemistry A. 105: 544-551. DOI: 10.1021/Jp002862S |
0.359 |
|
| 2001 |
Skurski P, Gutowski M, Barrios R, Simons J. Non-ionic and zwitterionic forms of neutral arginine – an ab initio study Chemical Physics Letters. 337: 143-150. DOI: 10.1016/S0009-2614(01)00166-X |
0.372 |
|
| 2000 |
Skurski P, Simons J. A dipole-bound dianion Journal of Chemical Physics. 112: 6563-6570. DOI: 10.1063/1.481228 |
0.411 |
|
| 2000 |
Brouard M, Hughes DW, Kalogerakis KS, Simons JP. The product rovibrational and spin–orbit state dependent dynamics of the complex reaction H+CO2→OH(2Π;ν,N,Ω, f)+CO: Memories of a lifetime Journal of Chemical Physics. 112: 4557-4571. DOI: 10.1063/1.481081 |
0.367 |
|
| 2000 |
Alexander AJ, Aoiz FJ, Bañares L, Brouard M, Simons JP. Product rotational angular momentum polarization in the reaction O(1D2) + H2 → OH + H Physical Chemistry Chemical Physics. 2: 571-580. DOI: 10.1039/A908928D |
0.379 |
|
| 2000 |
Skurski P, Simons J. An Unstable Anion Stabilized in a Molecular Trap Journal of Physical Chemistry A. 104: 712-717. DOI: 10.1021/Jp9933976 |
0.434 |
|
| 2000 |
Mons M, Robertson EG, Simons JP. Intra- and Intermolecular π-Type Hydrogen Bonding in Aryl Alcohols: UV and IR−UV Ion Dip Spectroscopy The Journal of Physical Chemistry A. 104: 1430-1437. DOI: 10.1021/Jp993178K |
0.359 |
|
| 2000 |
Robertson EG, Hockridge MR, Jelfs PD, Simons JP. IR−UV Ion-Dip Spectroscopy ofN-Benzylformamide Clusters: Stepwise Hydration of a Model Peptide Journal of Physical Chemistry A. 104: 11714-11724. DOI: 10.1021/Jp002788D |
0.328 |
|
| 2000 |
Barrios R, Skurski P, Simons J. Characterization of the Rydberg Bonding in (NH4)2 Journal of Physical Chemistry A. 104: 10855-10858. DOI: 10.1021/Jp001322S |
0.31 |
|
| 2000 |
Wang LS, Boldyrev AI, Li X, Simons J. Experimental observation of pentaatomic tetracoordinate planar carbon-containing molecules Journal of the American Chemical Society. 122: 7681-7687. DOI: 10.1021/Ja993081B |
0.546 |
|
| 2000 |
Ketvirtis AE, Simons J. Valence−Rydberg Bonding in Bimolecular R−Ca+•NH2−R‘ Complexes Journal of the American Chemical Society. 122: 369-377. DOI: 10.1021/Ja992969X |
0.381 |
|
| 2000 |
Simons J, Skurski aP, Barrios R. Repulsive Coulomb Barriers in Compact Stable and Metastable Multiply Charged Anions Journal of the American Chemical Society. 122: 11893-11899. DOI: 10.1021/Ja001936A |
0.426 |
|
| 2000 |
Gutowski M, Skurski P, Simons J. Dipole-Bound Anions of Glycine Based on the Zwitterion and Neutral Structures Journal of the American Chemical Society. 122: 10159-10162. DOI: 10.1021/Ja001658F |
0.427 |
|
| 2000 |
Skurski P, Simons J, Wang X, Wang L. Experimental and Theoretical Investigations of the Stability of Two Small Gaseous Dicarboxylate Dianions: Acetylene Dicarboxylate and Succinate Journal of the American Chemical Society. 122: 4499-4507. DOI: 10.1021/Ja000371F |
0.399 |
|
| 2000 |
Gutowski M, Skurski P, Simons J. Bi-dipole-bound anions International Journal of Mass Spectrometry. 201: 245-252. DOI: 10.1016/S1387-3806(00)00209-8 |
0.4 |
|
| 2000 |
Skurski P, Gutowski M, Simons J. A bi-dipole-bound dianion Chemical Physics Letters. 322: 175-180. DOI: 10.1016/S0009-2614(00)00350-X |
0.437 |
|
| 2000 |
Skurski P, Gutowski M, Simons J. How to choose a one-electron basis set to reliably describe a dipole-bound anion International Journal of Quantum Chemistry. 80: 1024-1038. DOI: 10.1002/1097-461X(2000)80:4/5<1024::Aid-Qua51>3.0.Co;2-P |
0.44 |
|
| 2000 |
Skurski P, Gutowski M, Simons J. On the possibility of binding of two electrons to dipole potentials International Journal of Quantum Chemistry. 76: 197-204. DOI: 10.1002/(Sici)1097-461X(2000)76:2<197::Aid-Qua9>3.0.Co;2-D |
0.369 |
|
| 1999 |
Skurski P, Gutowski M, Simons J. Mixed valence/dipole-bound dianions The Journal of Chemical Physics. 111: 9469-9474. DOI: 10.1063/1.480277 |
0.415 |
|
| 1999 |
Boldyrev AI, Simons J, Li X, Wang L. The electronic structure and chemical bonding of hypermetallic Al5C by ab initio calculations and anion photoelectron spectroscopy The Journal of Chemical Physics. 111: 4993-4998. DOI: 10.1063/1.479744 |
0.613 |
|
| 1999 |
Boldyrev AI, Simons J, Li X, Chen W, Wang L. Combined photoelectron spectroscopy and ab initio study of the hypermetallic Al3C molecule The Journal of Chemical Physics. 110: 8980-8985. DOI: 10.1063/1.478816 |
0.612 |
|
| 1999 |
Wang X, Ding C, Wang L, Boldyrev AI, Simons J. First experimental photoelectron spectra of superhalogens and their theoretical interpretations The Journal of Chemical Physics. 110: 4763-4771. DOI: 10.1063/1.478386 |
0.534 |
|
| 1999 |
Boldyrev AI, Simons J. Inversion in the relative stabilities of HBO and BOH upon ionization The Journal of Chemical Physics. 110: 3765-3768. DOI: 10.1063/1.478266 |
0.512 |
|
| 1999 |
Salazar MR, Simons J. Reactive dynamics for Zn(3P)+H2/D2/HD→ZnH/ZnD+H/D: Rotational populations in ZnH/ZnD products Journal of Chemical Physics. 110: 229-240. DOI: 10.1063/1.478098 |
0.307 |
|
| 1999 |
Skurski P, Gutowski M, Simons J. Theoretical study of the dipole-bound anion (HPPH3)− The Journal of Chemical Physics. 110: 274-280. DOI: 10.1063/1.478062 |
0.312 |
|
| 1999 |
Hockridge MR, Knight SM, Robertson EG, Simons JP, McCombie J, Walker M. Conformational landscapes in flexible organic molecules: 4-hydroxy phenyl ethanol (p-tyrosol) and its singly hydrated complex Physical Chemistry Chemical Physics. 1: 407-413. DOI: 10.1039/A808701F |
0.365 |
|
| 1999 |
Graham RJ, Kroemer RT, Mons M, Robertson EG, Snoek LC, Simons JP. Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue: Hydrogen Bonding in 2-Amino-1-phenylethanol and Its Singly Hydrated Complex The Journal of Physical Chemistry A. 103: 9706-9711. DOI: 10.1021/Jp992903O |
0.337 |
|
| 1999 |
Simons J. Time-Domain and Tunneling Pictures of Nonadiabatic Induced Electron Ejection in Molecular Anions Journal of Physical Chemistry A. 103: 9408-9416. DOI: 10.1021/Jp9917603 |
0.41 |
|
| 1999 |
Dickinson JA, Hockridge MR, Robertson EG, Simons JP. Molecular and Supramolecular Structures of N-Phenyl Formamide and its Hydrated Clusters Journal of Physical Chemistry A. 103: 6938-6949. DOI: 10.1021/Jp991254D |
0.345 |
|
| 1999 |
Ketvirtis AE, Simons J. Dissociative Recombination Of H3O Journal of Physical Chemistry A. 103: 6552-6563. DOI: 10.1021/Jp991143E |
0.439 |
|
| 1999 |
Boldyrev AI, Simons J. On the Possibility of Mixed Rydberg-Valence Bonds The Journal of Physical Chemistry A. 103: 3575-3580. DOI: 10.1021/Jp990293M |
0.57 |
|
| 1999 |
Bell R, Simons J. Unusual Thresholds and Isotope Effects in Al + + H2/D2/HD Reactions Journal of Physical Chemistry A. 103: 539-549. DOI: 10.1021/Jp983966U |
0.32 |
|
| 1999 |
Skurski P, Gutowski M, Simons J. Dipole-Bound Anion of the HNNH3Isomer of Hydrazine. An Ab Initio Study The Journal of Physical Chemistry A. 103: 625-631. DOI: 10.1021/Jp9836776 |
0.439 |
|
| 1999 |
Boldyrev AI, Simons J, Li X, Wang L. π- and σ-Coordinated Al in AlC2-and AlCSi-. A Combined Photoelectron Spectroscopy and ab Initio Study Journal of the American Chemical Society. 121: 10193-10197. DOI: 10.1021/Ja992102Z |
0.6 |
|
| 1999 |
Simons J. Semi-Classical Pictures of Non-Adiabatic Induced Electron Ejection in Molecular Anions Advances in Quantum Chemistry. 35: 283-316. DOI: 10.1016/S0065-3276(08)60465-7 |
0.385 |
|
| 1999 |
Hockridge MR, Robertson EG, Simons JP. Ion-dip spectroscopy and structure of 5-phenyl imidazole, 4-phenyl imidazole and its 1:1 hydrate Chemical Physics Letters. 302: 538-548. DOI: 10.1016/S0009-2614(99)00138-4 |
0.334 |
|
| 1998 |
Boldyrev AI, Simons J. On the Ground Electronic States of TiF and TiCl Journal of Molecular Spectroscopy. 188: 138-41. PMID 9535681 DOI: 10.1006/Jmsp.1997.7512 |
0.601 |
|
| 1998 |
Russon LM, Rothschopf GK, Morse MD, Boldyrev AI, Simons J. Two-photon ionization spectroscopy and all-electron ab initio study of LiCa Journal of Chemical Physics. 109: 6655-6665. DOI: 10.1063/1.477317 |
0.599 |
|
| 1998 |
Boldyrev AI, Simons J, Scherer JJ, Paul JB, Collier CP, Saykally RJ. On the ground electronic states of copper silicide and its ions The Journal of Chemical Physics. 108: 5728-5732. DOI: 10.1063/1.475982 |
0.586 |
|
| 1998 |
Simons J. Semiquantum Expressions for Electronically Nonadiabatic Electron Ejection Rates Journal of Physical Chemistry A. 102: 6035-6042. DOI: 10.1021/Jp981663U |
0.39 |
|
| 1998 |
Stefanovich EV, Boldyrev AI, Truong TN, Simons J. Ab Initio Study of the Stabilization of Multiply Charged Anions in Water The Journal of Physical Chemistry B. 102: 4205-4208. DOI: 10.1021/Jp980766+ |
0.538 |
|
| 1998 |
Ling P, Boldyrev AI, Simons J, Wight CA. Laser photolysis of matrix-isolated methyl nitrate: Experimental and theoretical characterization of the infrared spectrum of imine peroxide (HNOO) Journal of the American Chemical Society. 120: 12327-12333. DOI: 10.1021/Ja9824223 |
0.499 |
|
| 1998 |
and AIB, Simons J. Tetracoordinated Planar Carbon In Pentaatomic Molecules Journal of the American Chemical Society. 120: 7967-7972. DOI: 10.1021/Ja981236U |
0.4 |
|
| 1998 |
Kroemer RT, Liedl KR, Dickinson JA, Robertson EG, Simons JP. Conformationally induced changes in the electronic structures of some flexible benzenes. A molecular orbital model Journal of the American Chemical Society. 120: 12573-12582. DOI: 10.1021/Ja980104Y |
0.425 |
|
| 1998 |
Dickinson JA, Hockridge MR, Kroemer RT, Robertson EG, Simons JP, McCombie J, Walker M. Conformational choice, hydrogen bonding, and rotation of the S1 ← S0 electronic transition moment in 2-phenylethyl alcohol, 2-phenylethylamine, and their water clusters Journal of the American Chemical Society. 120: 2622-2632. DOI: 10.1021/Ja972104O |
0.434 |
|
| 1997 |
Boldyrev AI, Simons J. Ab initio study of the bonding of zinc atoms to first- and second-row main group atoms Molecular Physics. 92: 365-379. DOI: 10.1080/002689797170103 |
0.537 |
|
| 1997 |
Gutsev GL, Bartlett RJ, Boldyrev AI, Simons J. Adiabatic electron affinities of small superhalogens: LiF2, LiCl2, NaF2, and NaCl2 The Journal of Chemical Physics. 107: 3867-3875. DOI: 10.1063/1.474764 |
0.584 |
|
| 1997 |
Alexander AJ, Blunt DA, Brouard M, Simons JP, Aoiz FJ, Bañares L, Fujimura Y, Tsubouchi M. O(1D2)+H2→OH∣′94, N′H+H The anatomy of a reaction Faraday Discussions. 108: 375-386. DOI: 10.1039/A707996F |
0.338 |
|
| 1997 |
Simons JP. THE POLANYI LECTURE The ins and outs of collision complexes Journal of the Chemical Society, Faraday Transactions. 93: 4095-4105. DOI: 10.1039/A704984F |
0.301 |
|
| 1997 |
Dickinson JA, Joireman PW, Kroemer RT, Robertson EG, Simons JP. Conformationally induced transition moment rotations in theS1←S0 electronic spectra ofn-propylbenzene andn-butylbenzene Journal of the Chemical Society, Faraday Transactions. 93: 1467-1472. DOI: 10.1039/A608012J |
0.374 |
|
| 1997 |
Boldyrev AI, Simons J. Peculiar Structures of Small Magnesium Carbide Clusters: MgC2, (MgC2)2, and (MgC2)4 The Journal of Physical Chemistry A. 101: 2215-2217. DOI: 10.1021/Jp962907I |
0.581 |
|
| 1997 |
Roberson MJ, Simons J. 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 Journal of Physical Chemistry A. 101: 2379-2383. DOI: 10.1021/Jp962672A |
0.376 |
|
| 1997 |
Dickinson JA, Joireman PW, Randall RW, Robertson EG, Simons JP. Conformational Structures of 3-Phenyl-1-propionic Acid, Its p-Hydroxy Derivative, and Its Hydrated Clusters Journal of Physical Chemistry A. 101: 513-521. DOI: 10.1021/Jp961913B |
0.302 |
|
| 1997 |
Boldyrev AI, Simons J. Ab Initio Predictions of New Carbon Hypermagnesium Species: Mg2C and Mg3C The Journal of Physical Chemistry A. 101: 902-906. DOI: 10.1021/Jp9615868 |
0.505 |
|
| 1997 |
Boldyrev AI, Simons J. Polyhedral Ionic Molecules Journal of the American Chemical Society. 119: 4618-4621. DOI: 10.1021/Ja964063M |
0.507 |
|
| 1997 |
Alexander AJ, Aoiz FJ, Brouard M, Short J, Simons JP. State-Resolved Stereodynamics of an Insertion Reaction O(1D2) + H2(v = 0, j) OH(X2Πi; v′, N′, f′) + H Israel Journal of Chemistry. 37: 317-327. DOI: 10.1002/Ijch.199700037 |
0.377 |
|
| 1997 |
Gutowski M, Skurski P, Jordan KD, Simons J. Energies of dipole-bound anionic states International Journal of Quantum Chemistry. 64: 183-191. DOI: 10.1002/(Sici)1097-461X(1997)64:2<183::Aid-Qua5>3.0.Co;2-S |
0.504 |
|
| 1997 |
Bell RL, Taveras DL, Truong TN, Simons J. A direct ab initio dynamics study of the water-assisted tautomerization of formamide International Journal of Quantum Chemistry. 63: 861-874. DOI: 10.1002/(Sici)1097-461X(1997)63:4<861::Aid-Qua7>3.0.Co;2-U |
0.349 |
|
| 1996 |
Gutowski M, Skurski P, Boldyrev AI, Simons J, Jordan KD. Contribution of electron correlation to the stability of dipole-bound anionic states. Physical Review. A. 54: 1906-1909. PMID 9913678 DOI: 10.1103/Physreva.54.1906 |
0.59 |
|
| 1996 |
Salazar MR, Simons J. Potential energy surfaces and reactive dynamics of Zn(3P) with H2 Journal of Chemical Physics. 105: 10919-10924. DOI: 10.1063/1.472862 |
0.331 |
|
| 1996 |
Joireman PW, Kroemer RT, Pratt DW, Simons JP. Conformationally induced rotation of a molecular electronic transition moment The Journal of Chemical Physics. 105: 6075-6077. DOI: 10.1063/1.472445 |
0.38 |
|
| 1996 |
Boldyrev AI, Simons J. Why Are (MgO)nClusters and Crystalline MgO So Reactive? The Journal of Physical Chemistry. 100: 8023-8030. DOI: 10.1021/Jp953617P |
0.487 |
|
| 1996 |
Gutowski M, Boldyrev AI, Simons J, Rak J, Błażejowski J. Properties of Closed-Shell, Octahedral, Multiply-Charged Hexafluorometallates MF63-, M = Sc, Y, La, ZrF62-, and TaF6- Journal of the American Chemical Society. 118: 1173-1180. DOI: 10.1021/Ja952412R |
0.547 |
|
| 1996 |
Boldyrev AI, Gutowski M, Simons J. Small Multiply Charged Anions as Building Blocks in Chemistry Accounts of Chemical Research. 29: 497-502. DOI: 10.1021/Ar960147O |
0.573 |
|
| 1996 |
Boldyrev AI, Simons J. Predictions of ground states of LiGa and NaGa Chemical Physics Letters. 262: 807-812. DOI: 10.1016/S0009-2614(96)01138-4 |
0.568 |
|
| 1996 |
Leung AWK, Roberson M, Simons J, Breckenridge WH. Strong bonding in a doubly excited valence state of a van der Waals molecule Chemical Physics Letters. 259: 199-203. DOI: 10.1016/0009-2614(96)00723-3 |
0.354 |
|
| 1995 |
Boldyrev AI, Simons J, Mil’nikov GV, Benderskii VA, Grebenshchikov SY, Vetoshkin EV. Abinitiovibration–rotation‐tunneling spectra and dynamics of H2⋅F−and its isotopomers The Journal of Chemical Physics. 102: 1295-1305. DOI: 10.1063/1.468918 |
0.536 |
|
| 1995 |
Brouard M, Lambert HM, Russell CL, Short J, Simons JP. Unimolecular reaction dynamics of persistent collision complexes Faraday Discussions. 102: 179-192. DOI: 10.1039/Fd9950200179 |
0.333 |
|
| 1995 |
Boldyrev AI, Simons J. Ab Initio Study of the Strong Binding of BeO to Li, Be, and B Atoms in the Hyperstoichiometric LiOBe, BeOBe, and BeOB Molecules The Journal of Physical Chemistry. 99: 15041-15045. DOI: 10.1021/J100041A020 |
0.558 |
|
| 1995 |
Boldyrev AI, Simons J, von R. Schleyer P. Ab initio study of the hypermagnesium Mg2O+ and Mg3O+ cations Chemical Physics Letters. 233: 266-272. DOI: 10.1016/0009-2614(94)01443-Y |
0.466 |
|
| 1995 |
Chacon-Taylor MR, Simons J. A two-dimensional model for collisional energy transfer in bimolecular ion-molecule dynamics: M++(H2; D2; or HD)→(MH++H; MD++D; MH++D; or MD++H) Theoretical Chemistry Accounts. 90: 357-381. DOI: 10.1007/Bf01113542 |
0.382 |
|
| 1995 |
Nefedova VV, Boldyrev AI, Simons J. Ab initio energies and tunneling lifetimes of the doubly charged AH2+ (A = Mg?Ar) diatomics International Journal of Quantum Chemistry. 55: 441-457. DOI: 10.1002/Qua.560550603 |
0.566 |
|
| 1994 |
Gonzales N, Simons J. Al3H stable and transition state structures Journal of Chemical Physics. 101: 10746-10752. DOI: 10.1063/1.467887 |
0.439 |
|
| 1994 |
Goldberg N, Iraqi M, Schwarz H, Boldyrev A, Simons J. A combined experimental and theoretical study of the neutral, cationic, and anionic Si3N cluster molecule The Journal of Chemical Physics. 101: 2871-2879. DOI: 10.1063/1.467601 |
0.559 |
|
| 1994 |
Gutowski M, Simons J. New anionic states of the lithium trimer Journal of Chemical Physics. 101: 4867-4877. DOI: 10.1063/1.467408 |
0.461 |
|
| 1994 |
Behm JM, Morse MD, Boldyrev AI, Simons J. Interaction of an aluminum atom with an alkaline earth atom: Spectroscopic and ab initio investigations of AlCa The Journal of Chemical Physics. 101: 5441-5453. DOI: 10.1063/1.467333 |
0.584 |
|
| 1994 |
Gonzales N, Simons J. Combining doubly charged cations and anions to form new species Journal of Chemical Physics. 100: 5778-5784. DOI: 10.1063/1.467141 |
0.405 |
|
| 1994 |
Bililign S, Gutowski M, Simons J, Breckenridge WH. Potential energy curves of M(np 2P)⋅RG(2Π) excited states and M+⋅RG ground states (M=Li, Na; RG=He, Ne) The Journal of Chemical Physics. 100: 8212-8218. DOI: 10.1063/1.466764 |
0.36 |
|
| 1994 |
Gutowski M, Simons J. Anionic states of LiFLi The Journal of Chemical Physics. 100: 1308-1311. DOI: 10.1063/1.466660 |
0.442 |
|
| 1994 |
Gutowski M, Boldyrev AI, Ortiz JV, Simons J. Vertical Electron Detachment Energies for Octahedral Closed-Shell Multiply-Charged Anions Journal of the American Chemical Society. 116: 9262-9268. DOI: 10.1021/Ja00099A050 |
0.572 |
|
| 1994 |
Boldyrev AI, Gonzales N, Simons J. Periodicity and Peculiarity in 120 First- and Second-Row Diatomic Molecules The Journal of Physical Chemistry. 98: 9931-9944. DOI: 10.1021/J100091A001 |
0.578 |
|
| 1994 |
Gutowski M, Simons J. Anionic and Neutral States of Li3O The Journal of Physical Chemistry. 98: 8326-8330. DOI: 10.1021/J100085A011 |
0.452 |
|
| 1994 |
Boldyrev AI, Simons J. Isolated SO42- and PO43- Anions Do Not Exist The Journal of Physical Chemistry. 98: 2298-2300. DOI: 10.1021/J100060A015 |
0.569 |
|
| 1994 |
Boldyrev AI, Simons J, Zakrzewski VG, von Niessen W. Vertical and adiabatic ionization energies and electron affinities of new silicon-carbon (SinC) and silicon-oxygen (SinO) (n = 1-3) molecules The Journal of Physical Chemistry. 98: 1427-1435. DOI: 10.1021/J100056A010 |
0.519 |
|
| 1993 |
Boldyrev AI, Simons J. Erratum: Ab initio study of geometrically metastable multiprotonated species: MHk+n [J. Chem. Phys. 97, 4272 (1992)] The Journal of Chemical Physics. 99: 769-770. DOI: 10.1063/1.466245 |
0.484 |
|
| 1993 |
Bililign S, Gutowski M, Simons J, Breckenridge WH. Singlet‐to‐triplet energy transfer via 1Π1/3Σ+1 curve crossings in group 2 and 12 metal–atom/rare‐gas systems The Journal of Chemical Physics. 99: 3815-3822. DOI: 10.1063/1.466128 |
0.417 |
|
| 1993 |
Boldyrev AI, Simons J. Vertical and adiabatical ionization potentials of MH−K+1 anions. Ab initio study of the structure and stability of hypervalent MHk+1 molecules The Journal of Chemical Physics. 99: 4628-4637. DOI: 10.1063/1.466061 |
0.58 |
|
| 1993 |
Fernández B, Jo P, rgensen, McCullough EA, Simons J. Calculation of hyperfine coupling constants of the ground state X 3Σ− of NH and B2 Journal of Chemical Physics. 99: 5995-6003. DOI: 10.1063/1.465898 |
0.406 |
|
| 1993 |
Boldyrev AI, Simons J, Schleyer PvR. Ab initio study of the electronic structures of lithium containing diatomic molecules and ions The Journal of Chemical Physics. 99: 8793-8804. DOI: 10.1063/1.465600 |
0.62 |
|
| 1993 |
Gutowski M, Roberson M, Rusho J, Nichols J, Simons J. Collisional energy transfer in bimolecular ion–molecule dynamics M++(H2; D2; or HD)→(MH++H; MD++D; MH++D; or MD++H) The Journal of Chemical Physics. 99: 2601-2615. DOI: 10.1063/1.465223 |
0.342 |
|
| 1993 |
Boldyrev AI, Simons J. Theoretical search for small linear doubly charged anions The Journal of Chemical Physics. 98: 4745-4752. DOI: 10.1063/1.464978 |
0.589 |
|
| 1993 |
Fernández B, Jo P, rgensen, Simons J. Calculation of hyperfine coupling constants of the CN and CP ground state radicals Journal of Chemical Physics. 98: 7012-7019. DOI: 10.1063/1.464744 |
0.373 |
|
| 1993 |
Nefedova VV, Boldyrev AI, Simons J. Graphical description of the symmetries of potential energy surfaces The Journal of Chemical Physics. 98: 8801-8809. DOI: 10.1063/1.464489 |
0.492 |
|
| 1993 |
Fernández B, Jo P, rgensen, Simons J. Interpretation of the hyperfine coupling constants of the boron trimer in rare-gas matrices Journal of Chemical Physics. 98: 3060-3065. DOI: 10.1063/1.464132 |
0.326 |
|
| 1993 |
Boldyrev AI, Simons J. Ab initio study of low-lying electronic states of XP (X = Li-B, Na-Si) The Journal of Physical Chemistry. 97: 6149-6154. DOI: 10.1021/J100125A011 |
0.617 |
|
| 1993 |
Boldyrev AI, Simons J. Ab initio study of the silicon oxide (Si2O and Si3O) molecules The Journal of Physical Chemistry. 97: 5875-5881. DOI: 10.1021/J100124A016 |
0.49 |
|
| 1993 |
Boldyrev AI, Simons J. Diatomic molecules containing electropositive atoms favor high-spin states The Journal of Physical Chemistry. 97: 1526-1532. DOI: 10.1021/J100110A012 |
0.61 |
|
| 1993 |
Boldyrev AI, Simons J. Rydberg bonding in ammonium dimer ((NH4)2). [Erratum to document cited in CA117(22):220446z] The Journal of Physical Chemistry. 97: 1470-1470. DOI: 10.1021/J100109A037 |
0.471 |
|
| 1993 |
Nichols J, Simons J. Frequency-dependent polarizability of —CC— linked para-nitroaniline monomer through pentamer Chemical Physics Letters. 210: 471-476. DOI: 10.1016/0009-2614(93)87055-8 |
0.331 |
|
| 1993 |
Simons J. Finding transition states when second‐order Jahn–Teller instability occurs International Journal of Quantum Chemistry. 48: 211-218. DOI: 10.1002/Qua.560480306 |
0.338 |
|
| 1993 |
Wang X‐, Facelli JC, Simons J. Ab initio study of the internal rotation barrier of formamide and the formamide–H2O complex International Journal of Quantum Chemistry. 45: 123-132. DOI: 10.1002/Qua.560450202 |
0.393 |
|
| 1992 |
Boldyrev AI, Simons J. Ab initio study of geometrically metastable multiprotonated species: MHk+n The Journal of Chemical Physics. 97: 4272-4281. DOI: 10.1063/1.463929 |
0.553 |
|
| 1992 |
Boldyrev AI, Simons J. Theoretical search for large Rydberg molecules: NH3CH3, NH2(CH3)2, NH(CH3)3, and N(CH3)4 The Journal of Chemical Physics. 97: 6621-6627. DOI: 10.1063/1.463665 |
0.45 |
|
| 1992 |
Earl E, Hernandez R, Simons J. The B3Li molecule’s electronic and geometrical structure Journal of Chemical Physics. 97: 8357-8360. DOI: 10.1063/1.463405 |
0.464 |
|
| 1992 |
Boldyrev AI, Simons J. Is TeF2−8the MX2−ndianion with the largest electron detachment energy (5 eV) The Journal of Chemical Physics. 97: 2826-2827. DOI: 10.1063/1.463025 |
0.598 |
|
| 1992 |
Hernandez R, Simons J. Interactions of the B3 cluster with H atoms and H2 molecules Journal of Chemical Physics. 96: 8251-8257. DOI: 10.1063/1.462328 |
0.465 |
|
| 1992 |
Feyereisen M, Nichols J, Oddershede J, Simons J. Direct atomic‐orbital‐based time‐dependent Hartree–Fock calculations of frequency‐dependent polarizabilities Journal of Chemical Physics. 96: 2978-2987. DOI: 10.1063/1.461995 |
0.327 |
|
| 1992 |
Feyereisen M, Gutowski M, Simons J, Almlöf J. Relative stabilities of fullerene, cumulene, and polyacetylene structures for Cn :n=18–60 The Journal of Chemical Physics. 96: 2926-2932. DOI: 10.1063/1.461989 |
0.376 |
|
| 1992 |
Howells BD, McCombie J, Palmer TF, Simons JP, Walters A. Laser-induced fluorescence spectroscopy and structure of microsolvated molecular clusters. Part 1. - Structure determination via rotational band contour analysis and semi-empirical calculation Journal of the Chemical Society, Faraday Transactions. 88: 2587-2594. DOI: 10.1039/Ft9928802587 |
0.311 |
|
| 1992 |
Boldyrev AI, Zhdankin VV, Simons J, Stang PJ. Macrocyclic, square planar, tetraalkynyl tetraiodonium salts: structures, stabilities, and vibrational frequencies via ab initio calculations Journal of the American Chemical Society. 114: 10569-10572. DOI: 10.1021/Ja00052A062 |
0.554 |
|
| 1992 |
Armentrout PB, Simons J. Understanding heterolytic bond cleavage Journal of the American Chemical Society. 114: 8627-8633. DOI: 10.1021/Ja00048A042 |
0.375 |
|
| 1992 |
Boldyrev AI, Simons J. Rydberg bonding in ammonium dimer ((NH4)2) The Journal of Physical Chemistry. 96: 8840-8843. DOI: 10.1021/J100201A029 |
0.535 |
|
| 1992 |
Simons J. Why equivalent bonds appear as distinct peaks in photoelectron spectra Journal of Chemical Education. 69: 522-528. DOI: 10.1021/Ed069P522 |
0.35 |
|
| 1992 |
Boatz JA, Bak KL, Simons J. Ab initio studies of ground and excited electronic states of MgAr, CdAr, and BeAr Theoretical Chemistry Accounts. 83: 209-225. DOI: 10.1007/Bf01132830 |
0.382 |
|
| 1992 |
Bak KL, Simons J. Geometrical Linear Responses and Directional Energy Derivatives for Energetically Degenerate MCSCF Electronic Functions Theoretical Chemistry Accounts. 82: 7-27. DOI: 10.1007/Bf01113127 |
0.317 |
|
| 1992 |
Anchell J, Gutowski M, Nichols J, Simons J. Self-Consistent-Field potential-energy surfaces for hydrogen atom pairs within small palladium clusters International Journal of Quantum Chemistry. 41: 793-810. DOI: 10.1002/Qua.560410605 |
0.366 |
|
| 1991 |
Simons J. A rigorous upper bound energy for the unitary coupled electron pair approximation method Journal of Chemical Physics. 94: 5252-5252. DOI: 10.1063/1.460508 |
0.343 |
|
| 1991 |
Hernandez R, Simons J. Electronic energies, geometries, and vibrational frequencies of the ground and low‐lying excited states of the boron trimer Journal of Chemical Physics. 94: 2961-2967. DOI: 10.1063/1.459819 |
0.434 |
|
| 1991 |
Simons J. An experimental chemist's guide to ab initio quantum chemistry The Journal of Physical Chemistry. 95: 1017-1029. DOI: 10.1021/J100156A002 |
0.37 |
|
| 1991 |
Simons J, Gutowski M. Double-Rydberg molecular anions Chemical Reviews. 91: 669-677. DOI: 10.1021/Cr00005A002 |
0.309 |
|
| 1990 |
Gutowski M, Simons J. Lifetimes of electronically metastable double‐Rydberg anions: FH−2 The Journal of Chemical Physics. 93: 2546-2553. DOI: 10.1063/1.458893 |
0.426 |
|
| 1990 |
Gutowski M, Simons J. Double‐Rydberg anions: Ground‐state electronic and geometric stabilities The Journal of Chemical Physics. 93: 3874-3880. DOI: 10.1063/1.458773 |
0.445 |
|
| 1990 |
Nichols J, Taylor H, Schmidt P, Simons J. Walking on potential energy surfaces Journal of Chemical Physics. 92: 340-346. DOI: 10.1063/1.458435 |
0.324 |
|
| 1990 |
Howells BD, Martinez MT, Palmer TF, Simons JP, Walters A. High-resolution electronic spectroscopy of some substituted N-phenylpyrrolidines and their solvated clusters in a supersonic jet: Site selectivity and cluster structures Journal of the Chemical Society, Faraday Transactions. 86: 1949-1956. DOI: 10.1039/Ft9908601949 |
0.359 |
|
| 1990 |
Hartree WS, Simons JP, Gonzalez-Ureña A. Angular momentum disposal and product rotational alignment in kinematically constrained reactions Journal of the Chemical Society, Faraday Transactions. 86: 17-20. DOI: 10.1039/Ft9908600017 |
0.305 |
|
| 1990 |
Hartree WS, Simons JP. Translational energy dependence of reaction dynamics in kinematically constrained systems. Xe(3P2)+ HCl, HBr, Hl and CH3l Journal of the Chemical Society, Faraday Transactions. 86: 11-16. DOI: 10.1039/Ft9908600011 |
0.349 |
|
| 1990 |
Simons J, Nichols J. Strategies for walking on potential energy surfaces using local quadratic approximations International Journal of Quantum Chemistry. 38: 263-276. DOI: 10.1002/Qua.560382427 |
0.326 |
|
| 1989 |
Funk DJ, Breckenridge WH, Simons J, Chal G, asiński. Mo/ller–Plesset perturbation theory calculation of alkaline earth–rare gas complexes: Ground states of Mg–He and Mg–Ar Journal of Chemical Physics. 91: 1114-1120. DOI: 10.1063/1.457630 |
0.366 |
|
| 1989 |
Simons J. Modified rotationally adiabatic model for rotational autoionization of dipole‐bound molecular anions Journal of Chemical Physics. 91: 6858-6865. DOI: 10.1063/1.457354 |
0.332 |
|
| 1989 |
Hoffmann MR, Simons J. A potentially size‐consistent multiconfiguration based coupled electron pair approximation Journal of Chemical Physics. 90: 3671-3679. DOI: 10.1063/1.455824 |
0.421 |
|
| 1989 |
Brouard M, Martinez MT, O'Mahony J, Simons JP. Photofragment vector correlations in vibrationally mediated photodissociation. A new angle on intramolecular vibrational redistribution Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 85: 1207-1219. DOI: 10.1039/F29898501207 |
0.322 |
|
| 1989 |
Kendall RA, Simons J, Gutowski M, Chalasinski G. The Ab initio energy and structure of hydride-hydrogen (H-(H2)2) The Journal of Physical Chemistry. 93: 621-625. DOI: 10.1021/J100339A024 |
0.324 |
|
| 1989 |
O'Neal D, Simons J. Vibration-induced electron detachment in acetaldehyde enolate anion The Journal of Physical Chemistry. 93: 58-61. DOI: 10.1021/J100338A017 |
0.381 |
|
| 1989 |
O'neal DW, Simons J. Application of cholesky-like matrix decomposition methods to the evaluation of atomic orbital integrals and integral derivatives International Journal of Quantum Chemistry. 36: 673-688. DOI: 10.1002/Qua.560360602 |
0.331 |
|
| 1988 |
Hoffmann MR, Simons J. A unitary multiconfigurational coupled‐cluster method: Theory and applications Journal of Chemical Physics. 88: 993-1002. DOI: 10.1063/1.454125 |
0.348 |
|
| 1988 |
August J, Brouard M, Simons JP. Photofragment vector correlations and dissociation dynamics in HONO2 Journal of the Chemical Society, Faraday Transactions. 84: 587-598. DOI: 10.1039/F29888400587 |
0.364 |
|
| 1988 |
Gutowski M, Simons J, Hernandez R, Taylor HL. "Double-Rydberg" Molecular Anions The Journal of Physical Chemistry. 92: 6179-6182. DOI: 10.1021/J100333A004 |
0.445 |
|
| 1988 |
Chalasinski G, Kendall RA, Taylor H, Simons J. Propensity rules for vibration-rotation-induced electron detachment of diatomic anions: application to amidogen(1-) ion .fwdarw. imidogen + electron The Journal of Physical Chemistry. 92: 3086-3091. DOI: 10.1021/J100322A016 |
0.385 |
|
| 1988 |
Chałasiński G, Simons J. Van der Waals minima in excited states by Møller-Plesset perturbation theory: The a 3Σu+ State of He2 And the 3π state of MgHe Chemical Physics Letters. 148: 289-295. DOI: 10.1016/0009-2614(88)87274-9 |
0.34 |
|
| 1987 |
Chal G, asinśki, Kendall RA, Simons J. Ab initio studies of the structures and energies of the H−(H2O) and H−(H2O)2 complexes Journal of Chemical Physics. 87: 2965-2975. DOI: 10.1063/1.453032 |
0.412 |
|
| 1987 |
Chal G, asiński, Funk DJ, Simons J, Breckenridge WH. Mo/ller–Plesset perturbation theory for van der Waals complexes bound by electron correlation effects: Ground states of the Ar and Mg dimers Journal of Chemical Physics. 87: 3569-3579. DOI: 10.1063/1.453002 |
0.315 |
|
| 1987 |
Nichols JA, Simons J. Theoretical study of C2 and C−2 : X 1Σ+g , a 3Πu , X 2Σ+g , and B 2Σ+u potentials Journal of Chemical Physics. 86: 6972-6981. DOI: 10.1063/1.452345 |
0.369 |
|
| 1987 |
Chalasinski G, Kendall RA, Simons J. Ab initio studies of the structure and energetics of the hydride (hydrogen) complex The Journal of Physical Chemistry. 91: 6151-6158. DOI: 10.1021/J100308A019 |
0.313 |
|
| 1987 |
Simons J, Jordan KD. Ab initio electronic structure of anions Chemical Reviews. 87: 535-555. DOI: 10.1021/Cr00079A004 |
0.418 |
|
| 1987 |
Hoffmann MR, Simons J. Analytical energy gradients for a unitary coupled-cluster theory Chemical Physics Letters. 142: 451-454. DOI: 10.1016/0009-2614(87)80642-5 |
0.35 |
|
| 1986 |
Chuljian DT, Ozment J, Simons J. Application of spectral quantization to metastable states of C 1A’DCN Journal of Chemical Physics. 85: 5826-5837. DOI: 10.1063/1.451544 |
0.354 |
|
| 1986 |
Johnson K, Pease R, Simons JP, Smith PA, Kvaran A. Competitive channels in the interaction of Xe(3PJ) with Cl2, Br2 and I2. Atom transfer, excitation transfer, energy disposal and product rotational alignment Journal of the Chemical Society, Faraday Transactions. 82: 1281-1295. DOI: 10.1039/F29868201281 |
0.407 |
|
| 1986 |
Taylor H, Simons J. A different view of molecular electronic transitions The Journal of Physical Chemistry. 90: 580-583. DOI: 10.1021/J100276A019 |
0.356 |
|
| 1985 |
Banerjee A, Jensen JO, Simons J. Translation‐rotation invariance for N‐particle systems: Internal coordinates and search for stationary points in reduced spaces Journal of Chemical Physics. 83: 3500-3506. DOI: 10.1063/1.449154 |
0.321 |
|
| 1985 |
Acharya PK, Kendall RA, Simons J. Associative electron detachment: O−+H→OH+e− Journal of Chemical Physics. 83: 3888-3893. DOI: 10.1063/1.449100 |
0.457 |
|
| 1985 |
Ozment J, Chuljian DT, Simons J. Semiclassical vibrational wave functions for electronically excited DCN: A highly quantum mechanical system Journal of Chemical Physics. 82: 4199-4220. DOI: 10.1063/1.448862 |
0.376 |
|
| 1985 |
Frey RF, Jensen JO, Simons J. Rotational predissociation of model atom-diatom complexes The Journal of Physical Chemistry. 89: 788-797. DOI: 10.1021/J100251A016 |
0.374 |
|
| 1984 |
Chuljian DT, Ozment J, Simons J. Dissociation of vibronic states of C–1A′ DCN: Quantum treatment Journal of Chemical Physics. 80: 176-185. DOI: 10.1063/1.446475 |
0.351 |
|
| 1984 |
Acharya P, Kendall R, Simons J. Additions and Corrections - Vibration-Induced Electron Detachment in Molecular Anions Journal of the American Chemical Society. 106: 5389-5389. DOI: 10.1021/Ja00330A608 |
0.388 |
|
| 1984 |
Acharya PK, Kendall RA, Simons J. Vibration-induced electron detachment in molecular anions Journal of the American Chemical Society. 106: 3402-3407. DOI: 10.1021/Ja00324A003 |
0.334 |
|
| 1984 |
Banerjee A, Simons J. Multiconfiguration coupled-cluster calculations for excited electronic states: Applications to model systems Chemical Physics. 87: 215-221. DOI: 10.1016/0301-0104(84)85047-8 |
0.356 |
|
| 1984 |
Banerjee A, Jensen JO, Simons J, Shepard R. MC SCF molecular gradients and hessians: Computational aspects Chemical Physics. 87: 203-214. DOI: 10.1016/0301-0104(84)85046-6 |
0.368 |
|
| 1984 |
Simons J, Jørgensen P, Helgaker TU. Higher molecular-deformation derivatives of the configuration-interaction energy Chemical Physics. 86: 413-432. DOI: 10.1016/0301-0104(84)80029-4 |
0.346 |
|
| 1984 |
Simons J, Jørgensen P. Geometrical derivatives of dipole moments and polarizabilities International Journal of Quantum Chemistry. 25: 1135-1150. DOI: 10.1002/Qua.560250616 |
0.352 |
|
| 1984 |
Acharya PK, Kendall RA, Simons J. Vibration-Induced Electron Detachment In Molecular Anions Cheminform. 15. DOI: 10.1002/Chin.198436003 |
0.382 |
|
| 1983 |
Simons J, Jo P, rgensen. First and second anharmonicities of the MCSCF energy Journal of Chemical Physics. 79: 3599-3600. DOI: 10.1063/1.446182 |
0.351 |
|
| 1983 |
Jo P, rgensen, Simons J. Ab initio analytical molecular gradients and Hessians Journal of Chemical Physics. 79: 334-357. DOI: 10.1063/1.445528 |
0.315 |
|
| 1983 |
Banerjee A, Simons J. A test of multiconfigurational coupled-cluster theory on Be(1S)+H2(X 1Σg+) → BeH2(1A1) Chemical Physics. 81: 297-302. DOI: 10.1016/0301-0104(83)85323-3 |
0.333 |
|
| 1983 |
Chuljian DT, Simons J. Coordinate rotation studies of H−, He−, Be−, Mg− resonances: Basis set and configuration list dependence International Journal of Quantum Chemistry. 23: 1723-1738. DOI: 10.1002/Qua.560230504 |
0.367 |
|
| 1982 |
Jordan KD, Simons J. On the lowest sigma and pi anion states of Be2 and Be3 The Journal of Chemical Physics. 77: 5250-5252. DOI: 10.1063/1.443669 |
0.321 |
|
| 1982 |
Banerjee A, Simons J. Applications of multiconfigurational coupled‐cluster theory Journal of Chemical Physics. 76: 4548-4559. DOI: 10.1063/1.443551 |
0.304 |
|
| 1982 |
Banerjee A, Mukherjee D, Simons J. Resolvent operator approach to many‐body perturbation theory. III. Applications The Journal of Chemical Physics. 76: 1995-2002. DOI: 10.1063/1.443172 |
0.332 |
|
| 1982 |
Shepard R, Shavitt I, Simons J. Comparison of the convergence characteristics of some iterative wave function optimization methods Journal of Chemical Physics. 76: 543-557. DOI: 10.1063/1.442701 |
0.322 |
|
| 1982 |
Chuljian DT, Simons J. Photofragment spectrum of C-state hydrogen cyanide. Theoretical interpretation Journal of the American Chemical Society. 104: 646-652. DOI: 10.1021/Ja00367A002 |
0.309 |
|
| 1982 |
Nielsen ES, Simons J. Coordinate rotated TDHF excitation energies Li− 1S 1P International Journal of Quantum Chemistry. 22: 275-288. DOI: 10.1002/Qua.560220206 |
0.384 |
|
| 1981 |
Simons J. Resonance state lifetimes from stabilization graphs Journal of Chemical Physics. 75: 2465-2467. DOI: 10.1063/1.442271 |
0.32 |
|
| 1981 |
Simons J. Propensity rules for vibration-induced electron detachment of anions Journal of the American Chemical Society. 103: 3971-3976. DOI: 10.1021/Ja00404A002 |
0.371 |
|
| 1981 |
Banerjee A, Simons J. Electronic spectroscopy in condensed media. Monte-Carlo simulation of spectral properties of the aqueous nitrite ion Journal of the American Chemical Society. 103: 2180-2186. DOI: 10.1021/Ja00399A008 |
0.306 |
|
| 1981 |
Goldfield D, Simons J. Low-lying electronic states of fluorocarbene(1-) ion and fluorocarbene The Journal of Physical Chemistry. 85: 659-661. DOI: 10.1021/J150606A009 |
0.363 |
|
| 1981 |
Adams N, Breckenridge WH, Simons J. A Theoretical study of the reaction of Mg(3s3p 3P) with H2 Chemical Physics. 56: 327-335. DOI: 10.1016/0301-0104(81)80154-1 |
0.345 |
|
| 1981 |
Banerjee A, Simons J. The coupled‐cluster method with a multiconfiguration reference state International Journal of Quantum Chemistry. 19: 207-216. DOI: 10.1002/Qua.560190203 |
0.381 |
|
| 1981 |
Banerjee A, Simons J. Electronic Spectroscopy in Condensed Media. Monte-Carlo Simulation of Spectral Properties of the Aqueous Nitrite Ion Cheminform. 12. DOI: 10.1002/Chin.198131003 |
0.475 |
|
| 1980 |
Donnelly RA, Simons J. Complex coordinate rotation of the electron propagator Journal of Chemical Physics. 73: 2858-2866. DOI: 10.1063/1.440455 |
0.391 |
|
| 1980 |
Banerjee A, Shepard R, Simons J. Monte Carlo simulation of small hydrate clusters of NO−2 Journal of Chemical Physics. 73: 1814-1826. DOI: 10.1063/1.440317 |
0.347 |
|
| 1980 |
Jordan KD, Simons J. Comment on the electronic structure of small beryllium and magnesium clusters and their anions The Journal of Chemical Physics. 72: 2889-2890. DOI: 10.1063/1.439396 |
0.349 |
|
| 1980 |
McHale J, Simons J. Analysis of the ’’charge resonance’’ transition in anthracene dimer anion Journal of Chemical Physics. 72: 425-428. DOI: 10.1063/1.438867 |
0.439 |
|
| 1979 |
Banerjee A, Simons J. Electronic spectroscopy in condensed media: The lowest n‐π* transition of the solvated nitrite anion Journal of Chemical Physics. 71: 60-67. DOI: 10.1063/1.438147 |
0.405 |
|
| 1979 |
McHale J, Simons J. Line shapes of charge‐transfer spectra Journal of Chemical Physics. 70: 4974-4981. DOI: 10.1063/1.437389 |
0.301 |
|
| 1979 |
Janousek BK, Brauman JI, Simons J. An experimental and theoretical determination of the electron affinity of the ethynyl radical, HC2⋅ The Journal of Chemical Physics. 71: 2057. DOI: 10.1002/Chin.198002043 |
0.386 |
|
| 1979 |
Banerjee A, Simons J. Electronic Spectroscopy In Condensed Media: Spectra Of Styrene And Cyclooctatetraene Anions Cheminform. 10. DOI: 10.1002/Chin.197913045 |
0.374 |
|
| 1978 |
McHale J, Banerjee A, Simons J. Spectroscopy of binary solutions. The benzene–iodine charge‐transfer spectrum Journal of Chemical Physics. 69: 1406-1417. DOI: 10.1063/1.436753 |
0.4 |
|
| 1978 |
Shepard R, Jordan KD, Simons J. Electronic structure of small metal clusters. II. Anions of Li2, LiNa, and Na2 The Journal of Chemical Physics. 69: 1788-1789. DOI: 10.1063/1.436718 |
0.302 |
|
| 1978 |
Jordan KD, Simons J. Erratum: Electronic structure of small metal clusters. I. Anions of Be2, Be3, and Be4 The Journal of Chemical Physics. 69: 1324. DOI: 10.1063/1.436653 |
0.316 |
|
| 1978 |
Banerjee A, Simons J. Electronic spectrocopy in condensed media: Spectra of styrene and cyclo-octatetraene anions Journal of Chemical Physics. 69: 5538-5544. DOI: 10.1063/1.436548 |
0.389 |
|
| 1978 |
McHale J, Simons J. Diffusion of excess electrons in one‐ and two‐component molecular solutions. A theoretical model Journal of Chemical Physics. 68: 1695-1700. DOI: 10.1063/1.435937 |
0.309 |
|
| 1978 |
Banerjee A, Simons J. Excess electrons in condensed media: Theory of optical absorption spectrum in molecular solutions Journal of Chemical Physics. 68: 415-432. DOI: 10.1063/1.435774 |
0.386 |
|
| 1978 |
Kenney JW, Simons J, Purvis GD, Bartlett RJ. Low-lying electronic states of unsaturated carbenes. Comparison with methylene Journal of the American Chemical Society. 100: 6930-6936. DOI: 10.1021/Ja00490A027 |
0.46 |
|
| 1977 |
Simons J. Theoretical Study of Negative Molecular Ions Annual Review of Physical Chemistry. 62: 107-128. PMID 21091192 DOI: 10.1146/Annurev-Physchem-032210-103547 |
0.416 |
|
| 1977 |
Simons J. An observation concerning electronically excited retinal Proceedings of the National Academy of Sciences of the United States of America. 74: 3375-3376. PMID 16592429 DOI: 10.1073/Pnas.74.8.3375 |
0.411 |
|
| 1977 |
Dalgaard E, Simons J. Equations-of-motion formulation of many-body perturbation theory Journal of Physics B. 10: 2767-2779. DOI: 10.1088/0022-3700/10/14/012 |
0.321 |
|
| 1977 |
McHale J, Simons J. Excess electrons in condensed media. A model for migration in dilute molecular solutions Journal of Chemical Physics. 67: 389-398. DOI: 10.1063/1.434899 |
0.384 |
|
| 1977 |
Andersen E, Simons J. A calculation of the electron detachment energy of NO2 Journal of Chemical Physics. 66: 2427-2430. DOI: 10.1063/1.434280 |
0.419 |
|
| 1977 |
Andersen E, Simons J. An analysis of the natural orbital theory of ionization potentials Journal of Chemical Physics. 66: 1067-1069. DOI: 10.1063/1.434063 |
0.344 |
|
| 1977 |
Liebman JF, Yeager DL, Simons J. A simple approach to predicting resonance levels Chemical Physics Letters. 48: 227-232. DOI: 10.1016/0009-2614(77)80304-7 |
0.339 |
|
| 1977 |
Simons J. A Note on Differences Between Operator‐Level and Function‐Level Equations of Motion International Journal of Quantum Chemistry. 12: 227-229. DOI: 10.1002/Qua.560120119 |
0.361 |
|
| 1977 |
Simons J. A survey of some theoretical studies of negative ions International Journal of Quantum Chemistry. 11: 971-978. DOI: 10.1002/Qua.560110609 |
0.369 |
|
| 1976 |
Jordan KD, Simons J. Theoretical studies of molecular ions: Be−2 The Journal of Chemical Physics. 65: 1601-1602. DOI: 10.1063/1.433223 |
0.385 |
|
| 1976 |
Andersen E, Simons J. A calculation of the photodetachment energy of NH2 Journal of Chemical Physics. 65: 5393-5397. DOI: 10.1063/1.433042 |
0.399 |
|
| 1976 |
Griffing KM, Simons J. Theoretical studies of molecular ions. Ionization potentials of CN− and BO− Journal of Chemical Physics. 64: 3610-3614. DOI: 10.1063/1.432712 |
0.432 |
|
| 1976 |
Simons J, Jo P, rgensen. Perturbative solution of equations of motion for excitation and ionization processes Journal of Chemical Physics. 64: 1413-1418. DOI: 10.1063/1.432410 |
0.352 |
|
| 1976 |
Andersen E, Simons J. A calculation of the electron affinity of the lithium molecule Journal of Chemical Physics. 64: 4548-4550. DOI: 10.1063/1.432086 |
0.467 |
|
| 1976 |
Simons J. The electron propagator and superoperator resolvent Journal of Chemical Physics. 64: 4541-4543. DOI: 10.1063/1.432084 |
0.368 |
|
| 1976 |
Jordan KD, Griffing KM, Kenney J, Andersen EL, Simons J. Theoretical study of stable negative ions of polar molecules: NaH−, LiH−, LiF−, BeO− The Journal of Chemical Physics. 64: 4730-4740. DOI: 10.1063/1.432059 |
0.425 |
|
| 1976 |
Chen T, Simons J, Jordan K. Analysis of the equation-of-motion theory of electron affinities and ionization potentials Chemical Physics. 14: 145-158. DOI: 10.1016/0301-0104(76)80033-X |
0.319 |
|
| 1975 |
Jo P, rgensen, Simons J. A complete treatment of the electron propagator through third order Journal of Chemical Physics. 63: 5302-5304. DOI: 10.1063/1.431332 |
0.395 |
|
| 1975 |
Griffing KM, Simons J. Theoretical studies of molecular ions. The ionization potential and electron affinity of BH Journal of Chemical Physics. 62: 535-540. DOI: 10.1063/1.430507 |
0.489 |
|
| 1974 |
Smith WD, Chen T, Simons J. Theoretical studies of molecular ions. Vertical ionization potentials of hydrogen fluoride Journal of Chemical Physics. 61: 2670-2674. DOI: 10.1063/1.1682397 |
0.404 |
|
| 1974 |
Chen T, Smith WD, Simons J. Theoretical studies of molecular ions. Vertical ionization potentials of the nitrogen molecule Chemical Physics Letters. 26: 296-300. DOI: 10.1016/0009-2614(74)85419-9 |
0.426 |
|
| 1974 |
Simons J. The self-consistent determination of the ion and neutral molecule wavefunctions in a theory of electron affinities and ionization potentials Chemical Physics Letters. 25: 122-128. DOI: 10.1016/0009-2614(74)80348-9 |
0.381 |
|
| 1974 |
Smith WD, Chen T, Simons J. Theoretical studies of molecular ions. Vertical detachment energy of OH Chemical Physics Letters. 27: 499-502. DOI: 10.1016/0009-2614(74)80290-3 |
0.43 |
|
| 1973 |
Simons J. Direct analytical calculation of first‐order density matrix elements through third order Journal of Chemical Physics. 59: 2436-2440. DOI: 10.1063/1.1680355 |
0.359 |
|
| 1973 |
Simons J, Smith WD. Theory of electron affinities of small molecules Journal of Chemical Physics. 58: 4899-4907. DOI: 10.1063/1.1679074 |
0.423 |
|
| 1972 |
Simons J. Energy‐Shift Theory of Low‐Lying Excited Electronic States of Molecules Journal of Chemical Physics. 57: 3787-3792. DOI: 10.1063/1.1678845 |
0.436 |
|
| 1972 |
Simons J. Diffusion of optically pumped molecules as a tool for probing the interaction of excited species Chemical Physics Letters. 14: 586-591. DOI: 10.1016/0009-2614(72)87213-0 |
0.312 |
|
| 1972 |
Simons J. The use of explicitly correlated, partially antisymmetric wave functions in atomic and molecular calculations International Journal of Quantum Chemistry. 6: 439-448. DOI: 10.1002/Qua.560060305 |
0.352 |
|
| 1971 |
Simons J. Direct calculation of first- and second-order density matrices - The higher RPA method Journal of Chemical Physics. 55: 1218-1230. DOI: 10.1063/1.1676208 |
0.323 |
|
| 1970 |
Simons J, Harriman JE. Construction of approximately N-representable density matrices Physical Review A. 2: 1034-1046. DOI: 10.1103/Physreva.2.1034 |
0.641 |
|
| 1969 |
Simons J, Harriman JE. First- and second-order density matrices of symmetry-projected single-determinant wavefunctions The Journal of Chemical Physics. 51: 296-301. DOI: 10.1063/1.1671722 |
0.622 |
|
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