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Fritz Grein, Ph.D. - Publications

Affiliations: 
Chemistry University of New Brunswick, Fredericton, New Brunswick, Canada 
Website:
http://www2.unb.ca/chem/fritz/index.html

189 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2016 Decken A, Greer S, Grein F, Mailman A, Mueller B, Paulose TA, Passmore J, Rautiainen JM, Richardson SA, Schriver MJ, Whidden TK. Absorption of SO2(g) by TDAE[O2SSO2](s) to Give TDAE[O2SS(O)2SO2](s): Related Reactions of [NR4]2[O2SSO2](s) (R = CH3, C2H5). Inorganic Chemistry. PMID 27276103 DOI: 10.1021/Acs.Inorgchem.6B00488  1
2015 Grein F. Structure and properties of the anions MF4 -, MCl4 - and MBr4 - (M = C, Si, Ge) Molecular Physics. 113: 790-800. DOI: 10.1080/00268976.2014.976601  1
2014 Schwarz WHE, Grein F, Ruedenberg K. In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1508-3  1
2014 Grein F. Trihalide cations MF3 +, MCl3 + and MBr3 +, M = B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra and ionization potentials of MX3 Theoretical Chemistry Accounts. 133: 1-10. DOI: 10.1007/s00214-014-1482-9  1
2013 Bruna P, Decken A, Greer S, Grein F, Jenkins HD, Mueller B, Passmore J, Paulose TA, Rautiainen JM, Richardson S, Schriver MJ. Synthesis of (TDAE)(O2SSO2)(s) and discovery of (TDAE)(O2SSSSO2)(s) containing the first polythionite, [O2SSSSO2]2-. Inorganic Chemistry. 52: 13651-62. PMID 24228766 DOI: 10.1021/Ic4022195  1
2013 Grein F. Pseudo Jahn-Teller coupling in trioxides XO3((0,1,-1)) with 22 and 23 valence electrons. The Journal of Chemical Physics. 138: 204305. PMID 23742473 DOI: 10.1063/1.4805064  1
2013 Bruna P, Decken A, Grein F, Passmore J, Rautiainen JM, Richardson S, Whidden T. Synthesis of [N(CH3)4]2O3SOSO2(s) and [N(CH3)4]2[(O2SO)2SO2]·SO2(s) containing (SO4)(SO2)x(2-) x = 1, 2, members of a new class of sulfur oxydianions. Inorganic Chemistry. 52: 7193-202. PMID 23734691 DOI: 10.1021/Ic400805C  1
2013 Chan JK, Burrill S, Grein F. Theoretical studies of sulfite-sulfur dioxide clusters, SO3 2-(SO2)n: structure and stability of S nO2n+1 anions, n = 1-5 Canadian Journal of Chemistry. 91: 1018-1031. DOI: 10.1139/cjc-2013-0200  1
2013 Grein F. Ground and excited states of BF3 +. Coupled cluster and density functional studies Chemical Physics. 423: 151-156. DOI: 10.1016/j.chemphys.2013.07.002  1
2012 Bruna PJ, Grein F. Structures and vibrational spectra of SO(n)(p-) sulfur oxides, MSO(n)(-) anions, and MSO(n), M2SO(n) salts in the gas phase (n = 1-3; p = 0-2; M = Li, Na, K). A density functional theory study. The Journal of Physical Chemistry. A. 116: 10229-48. PMID 22970685 DOI: 10.1021/jp307322j  1
2012 Grein F, Chevrier DM. Theoretical studies on clusters of carbonate with carbon dioxide, CO 3 1-/2-(CO 2) n, for n = 1-5- Comparison of carbonate clusters with sulfate clusters Canadian Journal of Chemistry. 90: 483-492. DOI: 10.1139/v2012-019  1
2012 Grein F, Chevrier DM. Theoretical studies on anionic clusters of sulfate anions and carbon dioxide, SO 4 -1/-2(CO 2) n, n = 1-4 Theoretical Chemistry Accounts. 131: 1-9. DOI: 10.1007/s00214-012-1110-5  1
2012 Kumar A, McGrady GS, Passmore J, Grein F, Decken A. Reversible SO 2 uptake by tetraalkylammonium halides: Energetics and structural aspects of adduct formation between SO 2 and halide ions Zeitschrift Fur Anorganische Und Allgemeine Chemie. 638: 744-753. DOI: 10.1002/Zaac.201100476  1
2011 Grein F. Multireference configuration interaction studies on higher valence and Rydberg states of OClO, ionization potentials, and electron detachment energies. The Journal of Chemical Physics. 135: 044304. PMID 21806116 DOI: 10.1063/1.3611051  1
2011 Bruna PJ, Grein F, Passmore J. Density functional theory (DFT) calculations on the structures and stabilities of [C n O2 n +1]2- and [C n O2 n +1]X2 polycarbonates containing chainlike (CO2)n units (n = 2-6; X = H or Li) Canadian Journal of Chemistry. 89: 671-687. DOI: 10.1139/v11-039  1
2011 Grein F. Theoretical studies on ClOO - Electronic spectra, ionization potential, and electron affinity Canadian Journal of Physics. 89: 891-897. DOI: 10.1139/p11-076  1
2011 Chan J, Grein F. On the stabilization of the sulfate dianion by sulfur dioxide in the gas phase. Theoretical studies on structure and stability of S nO 2n+2 anions, n = 1-4 Computational and Theoretical Chemistry. 966: 225-231. DOI: 10.1016/j.comptc.2011.03.005  1
2011 Grein F. Vertical excitation energies of ClOOCl, ClClO2 and ClOClO, and photodissociation of ClOOCl. Multireference configuration interaction studies Chemical Physics. 382: 34-40. DOI: 10.1016/j.chemphys.2011.02.005  1
2010 Grein F. The electronic spectrum and photodissociation of dinitrogen tetroxide (N(2)O(4)): Multireference configuration interaction studies. The Journal of Chemical Physics. 133: 144311. PMID 20950004 DOI: 10.1063/1.3498899  1
2010 Cameron TS, Decken A, Grein F, Knapp C, Passmore J, Rautiainen JM, Shuvaev KV, Thompson RC, Wood DJ. Preparation and characterization of (CNSSS)2(A)2 (A = AsF6(-), SbF6(-), Sb2F11(-)) containing the O2-like 5,5'-bis(1,2,3,4-trithiazolium) dication: the second example of a simple nonsterically hindered main-group diradical that retains its paramagnetism in the solid state. Inorganic Chemistry. 49: 7861-79. PMID 20698504 DOI: 10.1021/Ic100760T  1
2010 Grein F. Excited states of dibromine monoxide (Br2O): MRCI, coupled cluster, and density functional studies. The Journal of Physical Chemistry. A. 114: 6157-63. PMID 20420420 DOI: 10.1021/jp102170h  1
2010 Grein F, Chan JK, Liko I. On the stabilization of the carbonate dianion by sulfur dioxide Canadian Journal of Chemistry. 88: 1125-1135. DOI: 10.1139/V10-115  1
2010 Adam AG, Downie LE, Granger AD, Grein F, Slaney ME, Linton C, Tokaryk DW. A high resolution visible spectrum of iridium monophosphide Journal of Molecular Spectroscopy. 263: 111-119. DOI: 10.1016/j.jms.2010.07.011  1
2009 Grein F. Coupled cluster and density functional studies on geometries and energies of excited C(2v) states of ozone. The Journal of Chemical Physics. 130: 124118. PMID 19334819 DOI: 10.1063/1.3099609  1
2009 Bruna PJ, Grein F. Axial asymmetry of the charge- and spin-density distributions in Pi states. Molecular quadrupole moments and hyperfine coupling constants of CH, NH, OH, CF, LiO, NO, and FO. The Journal of Physical Chemistry. A. 113: 2615-22. PMID 19216507 DOI: 10.1021/jp807885c  1
2009 Bruna PJ, Grein F. Theoretical study of electric moments, polarizabilities, and fine and hyperfine coupling constants of the B3πg, C 3πu, A′5Σg +, and C″5πu states of N2 Canadian Journal of Physics. 87: 589-600. DOI: 10.1139/P09-011  1
2009 Grein F. The ClO4 radical: A theoretical study on ground and excited states Molecular Physics. 107: 2005-2013. DOI: 10.1080/00268970903084979  1
2009 Grein F. Theoretical studies on ground and excited states of the BrO4 radical Chemical Physics Letters. 482: 34-37. DOI: 10.1016/j.cplett.2009.09.085  1
2009 Grein F. Theoretical studies on the electronic spectrum of selenium dioxide. Comparison with ozone and sulfur dioxide Chemical Physics. 360: 1-6. DOI: 10.1016/j.chemphys.2009.03.021  1
2009 Grein F. Ground and low-lying excited C2v States of FeO2 - A challenge to computational methods International Journal of Quantum Chemistry. 109: 549-558. DOI: 10.1002/qua.21855  1
2008 Shuvaev KV, Decken A, Grein F, Abedin TS, Thompson LK, Passmore J. NC-(CF2)4-CNSSN radical containing 1,2,3,5-dithiadiazolyl radical dimer exhibiting triplet excited states at low temperature and thermal hysteresis on melting-solidification: structural, spectroscopic, and magnetic characterization. Dalton Transactions (Cambridge, England : 2003). 4029-37. PMID 18648707 DOI: 10.1039/B804699A  1
2008 Praetorius JM, Allen DP, Wang R, Webb JD, Grein F, Kennepohl P, Crudden CM. N-heterocyclic carbene complexes of Rh: reaction with dioxygen without oxidation. Journal of the American Chemical Society. 130: 3724-5. PMID 18321109 DOI: 10.1021/Ja7108213  1
2008 Burrill S, Grein F. Multireference configuration interaction studies of HCBr Canadian Journal of Physics. 86: 1333-1343. DOI: 10.1139/P08-079  1
2008 Bruna PJ, Grein F. The A2Πu state of N2 +: Electric properties, fine and hyperfine coupling constants, and magnetic moments (g-factors). A theoretical study Journal of Molecular Spectroscopy. 250: 75-85. DOI: 10.1016/j.jms.2008.04.013  1
2008 Grein F. Hartree-Fock and standard density functional theory methods applied to excited states: The case of NO2 Chemical Physics Letters. 455: 124-130. DOI: 10.1016/j.cplett.2008.02.063  1
2008 Grein F. DFT and MRCI studies on ground and excited states of CrO2 Chemical Physics. 343: 231-240. DOI: 10.1016/j.chemphys.2007.05.025  1
2007 Bruna PJ, Grein F. Quadrupole, octopole, and hexadecapole electric moments of Sigma, Pi, Delta, and Phi electronic states: cylindrically asymmetric charge density distributions in linear molecules with nonzero electronic angular momentum. The Journal of Chemical Physics. 127: 074107. PMID 17718606 DOI: 10.1063/1.2755691  1
2007 Grein F. Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2. The Journal of Chemical Physics. 126: 034313. PMID 17249877 DOI: 10.1063/1.2429062  1
2007 Burrill S, Grein F. MRCI studies on ground and excited states of CBr Molecular Physics. 105: 1891-1901. DOI: 10.1080/00268970701452121  1
2006 Bruna PJ, Grein F. Theoretical studies on dications and trications of FH, ClH, and BrH. Properties of the bound 1(5)sigma- states. Electron-spin g-factors and fine/hyperfine constants of the metastable X3Sigma- states of ClH2+ and BrH2+. The Journal of Physical Chemistry. A. 110: 4906-17. PMID 16599461 DOI: 10.1021/jp0572838  1
2006 Grein F, Chen AC, Edwards D, Crudden CM. Theoretical and experimental studies on the Baeyer-Villiger oxidation of ketones and the effect of alpha-halo substituents. The Journal of Organic Chemistry. 71: 861-72. PMID 16438495 DOI: 10.1021/Jo0513966  1
2006 Bruna PJ, Grein F. The X2π and A2Σ+ states of FH+, ClH+ and BrH+: Theoretical study of their g-factors and fine/hyperfine structures Molecular Physics. 104: 429-446. DOI: 10.1080/00268970500404380  1
2006 Grein F. Hyperfine coupling constants for N2 +, BO, AlO and GaO in rare gas matrices, using the polarizable continuum model Chemical Physics Letters. 418: 100-104. DOI: 10.1016/j.cplett.2005.10.079  1
2005 Grein F. Rare gas effects on hyperfine coupling constants of BO, AlO, and GaO. The Journal of Physical Chemistry. A. 109: 9270-8. PMID 16833268 DOI: 10.1021/jp052908n  1
2005 Grein F. Electron spin resonance g tensors for complexes of Ne and Ar with AlO: theoretical studies related to the large matrix effect observed for AlO. The Journal of Chemical Physics. 122: 124504. PMID 15836394 DOI: 10.1063/1.1866095  1
2005 Clouthier C, Grein F, Bruna PJ. Theoretical studies on singlet and triplet states of Ge2 Molecular Physics. 103: 3253-3261. DOI: 10.1080/00268970500258935  1
2005 Burrill S, Grein F. Structure and bonding of III/V compounds X2Y2, with X=B, Al, Ga, and Y=N, P, As Journal of Molecular Structure: Theochem. 757: 137-142. DOI: 10.1016/j.theochem.2005.09.017  1
2005 Bruna PJ, Grein F. Theoretical study on N2 +, P2 +, As2 +, NP+, NAs+, and PAs +: Hyperfine coupling constants for 12Σ (g) + Journal of Molecular Spectroscopy. 232: 137-150. DOI: 10.1016/j.jms.2005.04.004  1
2005 Clouthier CM, Grein F. MRCI studies on the electronic spectrum of GeO+ Chemical Physics. 315: 35-40. DOI: 10.1016/j.chemphys.2005.03.021  1
2004 Bruna PJ, Grein F. The X2Σg + and B 2Σu + states of N2 +: Hyperfine and nuclear quadrupole coupling constants, electric quadrupole moments, and electron-spin g -factors. A theoretical study Journal of Molecular Spectroscopy. 227: 67-80. DOI: 10.1016/j.jms.2004.05.016  1
2004 Grein F. Trends in EPR g-tensors and hyperfine coupling constants of the isomer pairs HCO/COH, HCS/CSH, HSiO/SiOH and HSiS/SiSH Chemical Physics. 296: 71-78. DOI: 10.1016/j.chemphys.2003.09.031  1
2003 Brownridge S, Grein F, Tatchen J, Kleinschmidt M, Marian CM. Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin-orbit method Journal of Chemical Physics. 118: 9552-9562. DOI: 10.1063/1.1569243  1
2003 Bruna PJ, Grein F. Hyperfine coupling constants, electron-spin g-factors and vertical spectra of the X2σ+ radicals BeH, MgH, CaH and BZ +, AIZ+, GaZ+ (Z = H, Li, Na, K). A theoretical study Physical Chemistry Chemical Physics. 5: 3140-3153. DOI: 10.1039/b303698g  1
2003 Brownridge S, Grein F. Geometries, electronic g-tensor elements, hyperfine coupling constants, and vertical excitation energies for small gallium arsenide doublet radicals, GaxAsy (x + y = 3, 5) Journal of Physical Chemistry A. 107: 7969-7980. DOI: 10.1021/jp035589d  1
2003 Grein F. New theoretical studies on the dihedral angle and energy barriers of biphenyl Journal of Molecular Structure: Theochem. 624: 23-28. DOI: 10.1016/S0166-1280(02)00590-0  1
2003 Clouthier CM, Grein F, Bruna PJ. MRCI studies on the electronic structure of AlN and AlN-, and the electron affinity of AlN Journal of Molecular Spectroscopy. 219: 58-64. DOI: 10.1016/S0022-2852(03)00010-9  1
2003 Grein F. Influence of diffuse and polarization functions on the second-order Møller-Plesset optimized dihedral angle of biphenyl Theoretical Chemistry Accounts. 109: 274-277.  1
2003 Bruna PJ, Grein F. Theoretical study of the vertical electronic spectra, electron-spin g-factors and hyperfine coupling constants of the (C2v) cyclic radicals C3 +, Si3 +, C3 - and Si3 - Zeitschrift Fur Physikalische Chemie. 217: 265-288.  1
2002 Bruna PJ, Grein F. Theoretical study of hyperfine coupling constants and electron spin g factors for X2∑+ diatomics from groups 1 and 2 Molecular Physics. 100: 1681-1691. DOI: 10.1080/00268970110101347  1
2002 Bruna PJ, Grein F. Hyperfine coupling constants and electron-spin g-factors of B2 +, Al2 +, Ga2 +, BAl+, BGa+, and AlGa+: An ab initio study Journal of Chemical Physics. 117: 2103-2111. DOI: 10.1063/1.1487828  1
2002 Grein F. Twist angles and rotational energy barriers of biphenyl and substituted biphenyls Journal of Physical Chemistry A. 106: 3823-3827. DOI: 10.1021/jp0122124  1
2002 Bruna PJ, Grein F. Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2∑+ alkali-metal radicals XY± (X, Y = Li, Na, K) Chemical Physics. 276: 1-13. DOI: 10.1016/S0301-0104(01)00552-3  1
2002 Bruna PJ, Grein F. Hyperfine coupling constants and electron-spin g-factors of the isovalent radicals C2 -, Li2C2 +, linear CCX (X = H, Li, Be+), and bent C2X (X = Li, Na, Be+, Mg+): An ab initio study Journal of Molecular Structure: Theochem. 617: 149-168. DOI: 10.1016/S0166-1280(02)00424-4  1
2002 Bruna PJ, Grein F. Trends in hyperfine coupling constants and electron-spin g factors for X2Σ(g,u) + diatomics with 1,3, and 5 valence electrons International Journal of Quantum Chemistry. 90: 472-481. DOI: 10.1002/qua.996  1
2001 Bruna PJ, Grein F. Spectroscopy of the C2 molecule: Valence and Rydberg states in the 7-10 eV region. An ab initio study Canadian Journal of Physics. 79: 653-671. DOI: 10.1139/cjp-79-2-3-653  1
2001 Cao Z, Peyerimhoff SD, Grein F, Zhang Q. Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C2n+1 - (n=2-5) Journal of Chemical Physics. 115: 2062-2068. DOI: 10.1063/1.1385364  1
2001 Bruna PJ, Grein F. The electronic spectrum of H2COH revisited Journal of Physical Chemistry A. 105: 8599-8603. DOI: 10.1021/jp012385t  1
2001 Grein F, Franz J, Hanrath M, Peyerimhoff SD. Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Chemical Physics. 263: 55-60. DOI: 10.1016/S0301-0104(00)00343-8  1
2001 Grein F. The anomeric effect in oxo acids and esters of phosphorus Journal of Molecular Structure: Theochem. 536: 87-98. DOI: 10.1016/S0166-1280(00)00614-X  1
2001 Bruna PJ, Grein F. Ab initio study of the X3Σ-, a1Δ, b1Σ+ states of GeH-, and electron affinity of GeH Journal of Molecular Structure. 599: 261-269. DOI: 10.1016/S0022-2860(01)00829-8  1
2001 Bruna PJ, Grein F. Electron-spin magnetic moment (g factor) of X2∑+ diatomic radicals mx(±) with nine valence electrons (M = Be, B, Mg, Al; X = N, O, F, P, S, Cl). An ab initio study Journal of Physical Chemistry A. 105: 3328-3339.  1
2000 Bruna PJ, Grein F. Ab initio study of the electron-spin magnetic moments (g-factors) of C2 -, CSi-, Si2 -, LiC2, NaC2, and LiSi2 Journal of Chemical Physics. 112: 10796-10805. DOI: 10.1063/1.481723  1
2000 Peri? M, Grein F, Hachey MRJ. Ab initio study of the role of vibronic coupling in the ultraviolet valence/Rydberg spectrum of formaldehyde: Handling of vibronic interaction between three electronic states Journal of Chemical Physics. 113: 9011-9021. DOI: 10.1063/1.1319645  1
2000 Bruna PJ, Lushington GH, Grein F. The electron-spin magnetic moment (g-tensor) of H2CO+ according to MRCI calculations Journal of Molecular Structure: Theochem. 527: 139-148. DOI: 10.1016/S0166-1280(00)00486-3  1
2000 Bruna PJ, Grein F. Comparing Electron-Spin g-Tensor Results of First-Row Radicals with Those of Higher Rows International Journal of Quantum Chemistry. 77: 324-335.  1
2000 Bruna PJ, Grein F. Theoretical study of the electron-spin magnetic moment (g-tensor) of FCl- Chemical Physics Letters. 318: 263-269.  1
2000 Bruna PJ, Grein F. The Electron-Spin Magnetic Moments (g-factors) of C2 -, N2 -, O2 -, and F2 - and Corresponding M+X2 - Radicals (M = Alkali metal) International Journal of Quantum Chemistry. 76: 447-457.  1
1999 Sannigrahi M, Grein F. Ab initio studies of the heterocycle HCSNSCH+ and the reaction HCCH + SNS+ → HCSNSCH+ Journal of Molecular Structure: Theochem. 465: 25-32. DOI: 10.1016/S0166-1280(98)00330-3  1
1999 Grein F. Electron-spin magnetic moments (g factors) of the oxides LiO, NaO, and the superoxides LiO2, NaO2. An ab initio study Journal of Physical Chemistry A. 103: 3294-3301.  1
1999 Bruna PJ, Grein F. Theoretical study of the vertical electronic spectra of O2 - and the superoxides LiO2 and NaO2 Molecular Physics. 97: 321-328.  1
1999 Bruna PJ, Grein F. Theoretical study of the electron-spin magnetic moments (g-factors) of F2 - and Cl2 - (X2 -), as well as MX2 and M2X2 + compounds with M=Li, Na Chemical Physics. 249: 169-182.  1
1999 Hanrath M, Peyerimhoff SD, Grein F. Theoretical studies on the electronic spectrum of linear C6 Chemical Physics. 249: 121-128.  1
1998 Bruna PJ, Grein F. The electron-spin magnetic moments (g factors) of O3 -, O3Li, and O3Na: An ab initio study Journal of Chemical Physics. 109: 9439-9450. DOI: 10.1063/1.477606  1
1998 Grein F. UV and photoelectron spectrum of carbonyl fluoride, F2CO. Multireference configuration interaction studies in C2v symmetry Journal of Physical Chemistry A. 102: 10869-10879.  1
1998 Bruna PJ, Hachey MRJ, Grein F. The electronic structure of the H2CO+ radical and higher Rydberg states of H2CO Molecular Physics. 94: 917-928.  1
1998 Woeller M, Mühlhäuser M, Peyerimhoff SD, Grein F. Chemisorption of ethylene on Si 5 + cluster ions. A theoretical study Chemical Physics Letters. 288: 603-608.  1
1998 Bruna PJ, Grein F. Stability, properties, and electronic g tensors of the H2COH radical Journal of Physical Chemistry A. 102: 3141-3150.  1
1997 Bruna PJ, Lushington GH, Grein F. Stability, properties and electronic g-tensors of H2CO- as stabilized in H2CO·Na complexes Chemical Physics. 225: 1-15.  1
1997 Lushington GH, Bruna PJ, Grein F. Electron-spin magnetic moments of the2∑+ ions Li2 +, and Be2 +: An ab initio ROHF study International Journal of Quantum Chemistry. 63: 511-521.  1
1997 Hachey MRJ, Grein F. Multireference configuration-interaction studies on the UV and photoelectron spectrum of phosgene, Cl2CO Chemical Physics. 224: 19-31.  1
1997 Bruna PJ, Hachey MRJ, Grein F. Benchmark ab initio calculations of formaldehyde, H2CO Journal of Molecular Structure: Theochem. 400: 177-221.  1
1997 Lushington GH, Grein F. Multireference configuration interaction calculations of electronic g-tensors for NO2, H2O+, and CO+ Journal of Chemical Physics. 106: 3292-3300.  1
1997 Sannigrahi M, Grein F. Ab initio studies on the reaction HCN+SNS+ → HCSNSN+ Journal of Molecular Structure: Theochem. 389: 129-138.  1
1996 Bruna PJ, Mawhinney RM, Grein F. Theoretical study of the stability of the dianion BN2- and the related species LiBNLi, NaBNNa and BNCa Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 2413-2423. DOI: 10.1088/0953-4075/29/12/008  1
1996 Hachey MRJ, Grein F. The important role of 1(π,π *) in the UV absorption spectrum of formaldehyde, as shown by ab initio MR CI studies Chemical Physics Letters. 256: 179-184. DOI: 10.1016/0009-2614(96)88954-8  1
1996 Bündgen P, Thakkar AJ, Grein F, Ernzerhof M, Marian CM, Nestmann B. Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: Ab initio sum rule calculations Chemical Physics Letters. 261: 625-632. DOI: 10.1016/0009-2614(96)01019-6  1
1996 Lushington GH, Grein F. Complete to second-order ab initio level calculations of electronic g-tensors Theoretical Chemistry Accounts. 93: 259-267. DOI: 10.1007/Bf01127505  1
1996 Hachey MRJ, Bruna PJ, Grein F. The spectroscopy of formaldehyde: III. Out-of-plane potentials and geometry optimizations for singlet states Journal of Molecular Spectroscopy. 176: 375-384. DOI: 10.1006/Jmsp.1996.0099  1
1996 Lushington GH, Grein F. The electronic g-tensor of MgF: A comparison of ROHF and MRD-CI level results International Journal of Quantum Chemistry. 60: 1679-1684. DOI: 10.1002/(Sici)1097-461X(1996)60:7<1679::Aid-Qua50>3.0.Co;2-T  1
1996 Grein F, Hachey MRJ. The π, π* state in formaldehyde and thioformaldehyde International Journal of Quantum Chemistry. 60: 1661-1671. DOI: 10.1002/(Sici)1097-461X(1996)60:7<1661::Aid-Qua48>3.0.Co;2-1  1
1996 Scott C, Grein F. The anomeric effect in first-row/second-row acetal-like systems Canadian Journal of Chemistry. 74: 1221-1228.  1
1996 Bruna PJ, Lushington GH, Grein F. Electron-spin g-factors of H- 2. An ab initio study Chemical Physics Letters. 258: 427-430.  1
1995 Mawhinney RC, Bruna PJ, Grein F. Metastable states of the trication bn3+: An ab initio mrd-ci study Journal of Physics B: Atomic, Molecular and Optical Physics. 28: 4015-4025. DOI: 10.1088/0953-4075/28/18/006  1
1995 Mawhinney RC, Bruna PJ, Grein F. An ab initio investigation of the infrared and visible-UV spectra of BN+, and photoionization spectrum of BN Chemical Physics. 199: 163-176. DOI: 10.1016/0301-0104(95)00198-W  1
1995 Hachey MRJ, Grein F. The spectroscopy of thioformaldehyde. MR-CI studies on the triplet states of H2CS Chemical Physics. 197: 61-71. DOI: 10.1016/0301-0104(95)00154-G  1
1995 Bündgen P, Grein F, Thakkar AJ. Dipole and quadrupole moments of small molecules. An ab initio study using perturbatively corrected, multi-reference, configuration interaction wave functions Journal of Molecular Structure: Theochem. 334: 7-13. DOI: 10.1016/0166-1280(94)03974-P  1
1995 Hachey MRJ, Grein F. The Spectroscopy of H2CS: Out-of-Plane Potentials for Singlet States and Geometry Optimization of the 1(π,π*), 1(σ,π*),1(n0,π* 2), and Rydberg States Journal of Molecular Spectroscopy. 172: 384-406. DOI: 10.1006/jmsp.1995.1187  1
1995 Bruna PJ, Hachey MRJ, Grein F. Spectroscopy of formaldehyde. 2. Multireference configuration interaction study on triplet and quintet states of H2CO Journal of Physical Chemistry. 99: 16576-16585.  1
1995 Hachey MRJ, Bruna PJ, Grein F. Spectroscopy of formaldehyde. 1. Ab initio studies on singlet valence and Rydberg states of planar H2CO, with emphasis on 1(π,π*) and 1(σ,π*) Journal of Physical Chemistry. 99: 8050-8057.  1
1995 Mawhinney RC, Bruna PJ, Grein F. Multireference configuration interaction studies on metastable states of the dication BN2+ The Journal of Chemical Physics. 103: 8944-8954.  1
1994 Hachey M, Bruna PJ, Grein F. Configuration interaction studies on the S2 surface of H2CO: 21A′(σ, π*/π, π*) as perturber of 1 1B2(n, 3s) Journal of the Chemical Society, Faraday Transactions. 90: 683-688. DOI: 10.1039/FT9949000683  1
1993 Banichevich A, Peyerimhoff SD, Grein F. Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states Chemical Physics. 178: 155-188. DOI: 10.1016/0301-0104(93)85059-H  1
1993 Sannigrahi AB, Grein F. Configuration interaction study of the potential energy surface of the three lowest singlet A′ and A″ states of HCP Chemical Physics Letters. 214: 609-614. DOI: 10.1016/0009-2614(93)85691-G  1
1993 Mawhinney RC, Bruna PJ, Grein F. The negative ion BN- and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study Canadian Journal of Chemistry. 71: 1581-1594.  1
1992 Hachey M, Karna SP, Grein F. Configuration-interaction studies on the ground state and excited states of b2 Journal of Physics B: Atomic, Molecular and Optical Physics. 25: 1119-1136. DOI: 10.1088/0953-4075/25/6/004  1
1992 Karna SP, Grein F. Dipole moment, electric field gradient and hyperfine coupling constants of the x2П state of ps: Ab initio mrd-ci studies Molecular Physics. 77: 135-141. DOI: 10.1080/00268979200102351  1
1992 Wiest O, Steckhan E, Grein F. Selectivity in radical-cation Diels-Alder reactions of indole and electron-rich dienes: A semiempirical approach Journal of Organic Chemistry. 57: 4034-4037. DOI: 10.1021/Jo00040A060  1
1992 Bruna PJ, Grein F. Ab initio study of the vertical spectrum and ionization potentials of silanethione (H2SiS) Chemical Physics. 165: 265-279. DOI: 10.1016/0301-0104(92)87043-9  1
1992 Banichevich A, Peyerimhoff SD, Grein F. Quintet electronic states in the spectroscopy of ozone Chemical Physics Letters. 195: 459-468. DOI: 10.1016/0009-2614(92)85545-L  1
1992 Engels B, Perić M, Reuter W, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X 2B 1 ground state and the A 2A1 excited state The Journal of Chemical Physics. 96: 4526-4535.  1
1992 Murchie MP, Johnson JP, Passmore J, Sutherland GW, Tajik M, Whidden TK, White PS, Grein F. Preparation, characterization, and X-ray crystal structures of S2I4(MF6)2 (M = As, Sb) and the electronic structure of the highly π-bonded eclipsed disulfur tetraiodine(2+) cation: Thermodynamic considerations and the nonexistence of SI3AsF6(s) Inorganic Chemistry. 31: 273-283.  1
1992 Bruna PJ, Grein F. Theoretical investigation of the structures and relative energies of the isomer pairs HSiS/SiSH, HSiS+/SiSH+, and HSiS-/SiSH- Journal of Physical Chemistry. 96: 6617-6623.  1
1991 Bruna PJ, Grein F. Low-lying electronic states of ge2 +: A pseudopotential mrd-ci study Molecular Physics. 74: 1133-1145. DOI: 10.1080/00268979100102861  1
1991 Brooks WVF, Cameron TS, Grein F, Parsons S, Passmore J, Schriver MJ. The energetics of formation and X-ray crystal structure of SNSNS(AsF 6)2, containing the lattice-stabilized aromatic 6π 1,3,4,2,5-trithiadiazolium(2+) cation formed by the crystal-lattice-energy- driven, symmetry-allowed cycloaddition of SN+ and SNS+ Journal of the Chemical Society, Chemical Communications. 1079-1081. DOI: 10.1039/C39910001079  1
1991 Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of GaAs-, GaAs2(±), Ga2As2(±) and As4 clusters Chemical Physics. 150: 331-351. DOI: 10.1016/0301-0104(91)87107-7  1
1991 Hachey M, Grein F, Steer RP. The 1A1 electronic excited states of H2CS: an ab initio MRD CI study Chemical Physics Letters. 183: 204-208. DOI: 10.1016/0009-2614(91)80051-X  1
1990 Karna SP, Grein F. Ab initio SCF and CI studies of the electric field gradient in LiH Molecular Physics. 69: 661-670. DOI: 10.1080/00268979000100491  1
1990 Karna SP, Grein F, Engels B, Peyerimhoff SD. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl2 - Molecular Physics. 69: 549-557. DOI: 10.1080/00268979000100391  1
1990 Funken K, Engels B, Peyerimhoff SD, Grein F. Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2 Chemical Physics Letters. 172: 180-186. DOI: 10.1016/0009-2614(90)87294-2  1
1990 Banichevich A, Peyerimhoff SD, Grein F. Ab initio potential surfaces for ozone dissociation in its ground and various electronically excited states Chemical Physics Letters. 173: 1-6. DOI: 10.1016/0009-2614(90)85293-L  1
1990 Karna SP, Grein F. Configuration interaction studies on excited states of linear HCP+ Chemical Physics Letters. 169: 161-164. DOI: 10.1016/0009-2614(90)85181-B  1
1990 Meier U, Peyerimhoff SD, Grein F. Ab initio MRD-CI study of neutral and charged Ga2, Ga3 and Ga4 clusters and comparison with corresponding boron and aluminum clusters Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 17: 209-224. DOI: 10.1007/Bf01437901  1
1990 Anglada J, Bruna PJ, Grein F. Theoretical study of low-lying electronic states of CoH+ The Journal of Chemical Physics. 92: 6732-6741.  1
1989 Bruna PJ, Grein F. Ab initio study of the electronic structure of alp- and electron affinity of alp Journal of Physics B: Atomic, Molecular and Optical Physics. 22: 1913-1929. DOI: 10.1088/0953-4075/22/12/009  1
1989 Meier U, Peyerimhoff SD, Bruna PJ, Karna SP, Grein F. MRD CI study on the low-lying states of AlP Chemical Physics. 130: 31-44. DOI: 10.1016/0301-0104(89)87034-X  1
1989 Meier U, Peyerimhoff SD, Bruna PJ, Grein F. The GaAs and GaAs+ radicals. An ab initio MRD-Cl study Journal of Molecular Spectroscopy. 134: 259-280. DOI: 10.1016/0022-2852(89)90313-5  1
1988 Karna SP, Bruna PJ, Grein F. Configuration interaction studies on the electronic state and structure of PS Journal of Physics B: Atomic, Molecular and Optical Physics. 21: 1303-1313. DOI: 10.1088/0953-4075/21/8/004  1
1988 Grein F. Electronic states of PN+ obtained by configuration-interaction studies Chemical Physics. 120: 383-388. DOI: 10.1016/0301-0104(88)87224-0  1
1988 Karna SP, Bruna PJ, Grein F. Electronic states of PS+ obtained by configuration-interaction studies Chemical Physics. 123: 85-89. DOI: 10.1016/0301-0104(88)87034-4  1
1988 Karna SP, Grein F. High-multiplicity states of BN and BN+ obtained by configuration-interaction studies Chemical Physics Letters. 144: 149-152. DOI: 10.1016/0009-2614(88)87107-0  1
1988 Karna SP, Grein F. Franck-Condon factors for the ionization process SiF(X 2Π)→SiF+(X 1Σ+) Chemical Physics Letters. 150: 171-173. DOI: 10.1016/0009-2614(88)80416-0  1
1988 Darvesh KV, Grein F. Configuration selection in the MC SCF method. The van der Waals X2Σ+ state of LiHe Chemical Physics Letters. 147: 105-110. DOI: 10.1016/0009-2614(88)80232-X  1
1988 Engels B, Peyerimhoff SD, Karna SP, Grein F. The hyperfine coupling constants of the five lowest states of CH: An ab initio MRDCI study Chemical Physics Letters. 152: 397-401. DOI: 10.1016/0009-2614(88)80113-1  1
1987 Bruna PJ, Grein F. The low-lying electronic states X 3Σ-, a 1Δ and b 1Σ+ of PO-, NS- and PS- according to MRD-CI calculations Journal of Physics B: Atomic and Molecular Physics. 20: 5967-5986. DOI: 10.1088/0022-3700/20/22/010  1
1987 Karna SP, Grein F. Configuration-interaction study of low-lying valence states of Bo+ Molecular Physics. 61: 1055-1062. DOI: 10.1080/00268978700101651  1
1987 Karna SP, Grein F. Electronic states of SiF and SiF+: Configuration-interaction studies Journal of Molecular Spectroscopy. 122: 28-40. DOI: 10.1016/0022-2852(87)90216-5  1
1987 Karna SP, Grein F. BO: Low-lying electronic states obtained by configuration-interaction studies Journal of Molecular Spectroscopy. 122: 356-364. DOI: 10.1016/0022-2852(87)90010-5  1
1987 Grein F, Peyerimhoff SD, Klotz R. Theoretical studies on excited states of Ne2 - III. Ab initio spin-orbit studies at large separations for states dissociating to Ne + Ne (3 s) Theoretica Chimica Acta. 72: 403-409. DOI: 10.1007/Bf01192232  1
1987 Grein F, Peyerimhoff SD. Theoretical studies on excited states of Ne2. II. Potential curves for states dissociating to Ne+Ne*(3s) with semiempirical spin-orbit interaction, and comparison with spectroscopic results The Journal of Chemical Physics. 87: 4664-4692.  1
1986 Karna SP, Grein F. On the planarity of the Ã1A2(n, π*) and ã3A2(n, π*) states of thioformaldehyde: Improved configuration interaction studies Molecular Physics. 57: 939-946. DOI: 10.1080/00268978600100681  1
1986 Carnell MM, Grein F, Murchie M, Passmore J, Wong CM. The identification in solution by 77Se n.m.r. spectroscopy of the novel Se4I4 2+ cation and the study of its equilibrium with Se6I2 2+ and SeI 3 + Journal of the Chemical Society, Chemical Communications. 225-227. DOI: 10.1039/C39860000225  1
1986 Lavallée JF, Berthiaume G, Deslongchamps P, Grein F. Intramolecular Michael addition of cyclic β-ketoester on conjugated acetylenic ketone Tetrahedron Letters. 27: 5455-5458. DOI: 10.1016/S0040-4039(00)85236-3  1
1986 Karna SP, Grein F. Electronic states of NS+. A configuration-interaction study Chemical Physics. 109: 35-38. DOI: 10.1016/0301-0104(86)80182-3  1
1986 Grein F. Ab initio Cl studies on ground and excited states of thioborine, HBS Journal of Molecular Spectroscopy. 115: 47-57. DOI: 10.1016/0022-2852(86)90274-2  1
1986 Karna SP, Grein F. Low-lying valence and Rydberg states of NS, obtained by configuration-interaction studies Journal of Molecular Spectroscopy. 120: 284-291. DOI: 10.1016/0022-2852(86)90004-4  1
1986 Apblett A, Grein F, Johnson JP, Passmore J, White PS. Preparation and X-ray crystal structure of [I5 +][AsF6 -] and electronic structure of the I5 + cation Inorganic Chemistry. 25: 422-426.  1
1985 Karna SP, Grein F. Ground and low-lying excited states of BN+ and BN- obtained by configuration-interaction methods Molecular Physics. 56: 641-652. DOI: 10.1080/00268978500102581  1
1985 Buck U, Kohlhase A, Secrest D, Phillips T, Scoles G, Grein F. Rotationally inelastic scattering and potential calculations for Ne + CH4 Molecular Physics. 55: 1233-1253. DOI: 10.1080/00268978500102001  1
1985 Karna SP, Grein F. Ground and low-lying valence states of BN: A CI study Chemical Physics. 98: 207-219. DOI: 10.1016/0301-0104(85)80134-8  1
1985 Grein F. Barrier to internal rotation in hydrogen persulfide Chemical Physics Letters. 116: 323-325. DOI: 10.1016/0009-2614(85)80177-9  1
1985 Grein F, Peyerimhoff SD, Buenker RJ. Theoretical studies on excited states of Ne2. I. MRD-Cl potential energy curves The Journal of Chemical Physics. 82: 353-363.  1
1984 Fuchs RR, McCourt FRW, Thakkar AJ, Grein F. Two new anisotropic potential energy surfaces for N2-He: The use of hartree-fock SCF calculations and a combining rule for anisotropic long-range dispersion coefficients Journal of Physical Chemistry. 88: 2036-2045.  1
1983 Grein F, Kapur A. The electronic spectrum of PN. A configuration interaction study Journal of Molecular Spectroscopy. 99: 25-34. DOI: 10.1016/0022-2852(83)90289-8  1
1983 Grein F, Lawlor LJ. Ab initio studies on ONH3, ONF3 and OCF3 -, using polarization functions and configuration interaction methods Theoretica Chimica Acta. 63: 161-175. DOI: 10.1007/BF00548018  1
1983 Este GO, Knight DG, Scoles G, Valbusa U, Grein F. Interaction of hydrogen atoms with polyatomic molecules studied by means of scattering experiments and hybrid Hartree-Fock plus damped dispersion calculations Journal of Physical Chemistry. 87: 2772-2780.  1
1983 Lefebvre-Brion H, Grein F. Comment on "Configuration interaction studies on low-lying valence and Rydberg states of PO" The Journal of Chemical Physics. 79: 1102.  1
1982 Grein F, Kapur A. Low-lying valence and Rydberg states of nitric oxide NO. Configuration interaction studies The Journal of Chemical Physics. 77: 415-423.  1
1982 Grein F, Kapur A. Configuration interaction studies on low-lying valence and Rydberg states of PO The Journal of Chemical Physics. 78: 339-346.  1
1982 Bottomley F, Grein F. Electronic and molecular structures of the octahedral Cp6M6A8, trigonal-bipyramidal Cp5M5A6, and tetrahedral Cp4M4A4 clusters Inorganic Chemistry. 21: 4170-4178.  1
1981 Vasudevan K, Grein F. Configuration interaction studies on low-lying excited states of acetyl fluoride Chemical Physics Letters. 83: 526-528. DOI: 10.1016/0009-2614(81)85515-7  1
1980 Bottomley F, Grein F. Structure and reactivities of six-co-ordinate first-row transition-metal nitrosyl complexes Journal of the Chemical Society, Dalton Transactions. 1359-1367. DOI: 10.1039/DT9800001359  1
1980 Valenta KE, Vasudevan K, Grein F. Ab initio studies of the geometry, electronic spectrum, and vertical ionization potentials of oxygen difluoride (F2O) The Journal of Chemical Physics. 72: 2148-2154.  1
1979 Vasudevan K, Grein F. Ab initio studies of the low-lying π-states of borazine Theoretica Chimica Acta. 52: 219-229. DOI: 10.1007/BF00547680  1
1978 Banerjee A, Grein F. Multiconfiguration wavefunctions and rotation-vibration analysis for the two lowest 3Π states of NH Chemical Physics. 35: 119-127. DOI: 10.1016/0301-0104(78)85198-2  1
1978 Lawlor LJ, Vasudevan K, Grein F. Ab initio studies on the electronic structure of ONF (Nitrosyl Fluoride) and NOF (Nitrogen Hypofluorite) Journal of the American Chemical Society. 100: 8062-8068.  1
1977 Vasudevan K, Grein F. Theoretical study on the vertical electronic spectrum of nitrosyl fluoride (ONF) Journal of Molecular Spectroscopy. 66: 18-29. DOI: 10.1016/0022-2852(77)90315-0  1
1977 Banerjee A, Grein F. Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Sigma;+ and d 1Sigma;+ states of NH The Journal of Chemical Physics. 66: 1054-1062.  1
1977 Vasudevan K, Grein F. Electron affinity of the HC2 radical The Journal of Chemical Physics. 68: 1418-1422.  1
1976 Grabenstetter JE, Grein F. Improved convergence of open-shell scf calculations level-shifting in the double-matrix formalism Molecular Physics. 31: 1469-1477. DOI: 10.1080/00268977600101141  1
1976 Banerjee A, Grein F. Rotation-vibration analysis by finite difference perturbation technique. Application to 1Σ+ states of NH The Journal of Chemical Physics. 66: 2589-2597. DOI: 10.1063/1.434258  1
1976 Bialski M, Grein F. Theoretical studies on low-lying valence states of NS, SiF, and CCl Journal of Molecular Spectroscopy. 61: 321-331. DOI: 10.1016/0022-2852(76)90322-2  1
1975 Grein F, Banerjee A. Variational wavefunctions for low-lying excited states Chemical Physics Letters. 31: 281-285. DOI: 10.1016/0009-2614(75)85021-4  1
1974 Grein F, Banerjee A. A comparison of singly excited and pair-excited multiconfiguration wavefunctions for the ground states of the atoms He to F Chemical Physics Letters. 25: 255-258. DOI: 10.1016/0009-2614(74)89130-X  1
1974 Grein F, Weiss K. π-Molecular complexes: A modified CNDO study of the benzene-borazine system Theoretica Chimica Acta. 34: 315-326. DOI: 10.1007/BF00553756  1
1973 Grein F, Chang TC. Single excitations in multi configuration wavefunctions: ground states of the atoms Be to F Journal of Physics B: Atomic and Molecular Physics. 6: L237-L239. DOI: 10.1088/0022-3700/6/9/004  1
1972 Dejardins CD, Grein F, MacBeath ME, Passmore J, Unger I. Energy transfer processes in N-trimethylborazine Journal of Photochemistry. 1: 153-161. DOI: 10.1016/0047-2670(72)85003-2  1
1970 Grein F, Tseng TJ. Configuration interaction combined with a correlation factor for two-electron atoms Chemical Physics Letters. 7: 506-510. DOI: 10.1016/0009-2614(70)80160-9  1
1969 Grein F, Tseng TJ. Correlated one-center wavefunctions for two-electron molecules Theoretica Chimica Acta. 15: 271-272. DOI: 10.1007/BF00526205  1
1968 Grein F, Tseng TJ. Correlated one-center wavefunctions for two-electron molecules - II. Configuration-interaction functions and application to HeH+ Theoretica Chimica Acta. 12: 57-65. DOI: 10.1007/BF00527007  1
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