| Year |
Citation |
Score |
| 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 |
0.411 |
|
| 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 |
0.351 |
|
| 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 |
0.347 |
|
| 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 |
0.381 |
|
| 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 |
0.363 |
|
| 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 |
0.439 |
|
| 2009 |
Grein F. The ClO4 radical: A theoretical study on ground and excited states Molecular Physics. 107: 2005-2013. DOI: 10.1080/00268970903084979 |
0.346 |
|
| 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 |
0.346 |
|
| 2009 |
Darvesh KV, Grein F. Configuration selection in the MCSCF method. I. Application to the B1∑+ state of HF International Journal of Quantum Chemistry. 28: 247-256. DOI: 10.1002/Qua.560280824 |
0.507 |
|
| 2009 |
Grein F, Banerjee A. A multiconfiguration method for excited states of atoms and molecules International Journal of Quantum Chemistry. 9: 147-154. DOI: 10.1002/Qua.560090821 |
0.496 |
|
| 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 |
0.323 |
|
| 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 |
0.331 |
|
| 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 |
0.366 |
|
| 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 |
0.374 |
|
| 2007 |
Burrill S, Grein F. MRCI studies on ground and excited states of CBr Molecular Physics. 105: 1891-1901. DOI: 10.1080/00268970701452121 |
0.35 |
|
| 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 |
0.389 |
|
| 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 |
0.328 |
|
| 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 |
0.384 |
|
| 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 |
0.33 |
|
| 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 |
0.315 |
|
| 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 |
0.514 |
|
| 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 |
0.569 |
|
| 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 |
0.312 |
|
| 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 |
0.341 |
|
| 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 |
0.348 |
|
| 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 |
0.38 |
|
| 1998 |
Woeller M, Mühlhäuser M, Peyerimhoff SD, Grein F. Chemisorption of ethylene on Si5+ cluster ions. A theoretical study Chemical Physics Letters. 288: 603-608. DOI: 10.1016/S0009-2614(98)00359-5 |
0.47 |
|
| 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 |
0.394 |
|
| 1996 |
Lushington GH, Bruna PJ, Grein F. Ab initio calculations of electron-spin magnetic moments for Li, Be and B hydrides inX 2?+ states Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 36: 301-309. DOI: 10.1007/Bf01426416 |
0.383 |
|
| 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 |
0.337 |
|
| 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 |
0.423 |
|
| 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 |
0.437 |
|
| 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 |
0.464 |
|
| 1995 |
Hachey MRJ, Grein F. The spectroscopy of H2CS. 1. CS stretch potential curves for singlet states of planar H2CS, obtained by ab initio multireference CI methods Canadian Journal of Physics. 73: 18-34. DOI: 10.1139/p95-004 |
0.352 |
|
| 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 |
0.358 |
|
| 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(.pi.,.pi.) and 1(.sigma.,.pi.) The Journal of Physical Chemistry. 99: 8050-8057. DOI: 10.1021/j100020a031 |
0.34 |
|
| 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 |
0.484 |
|
| 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 |
0.361 |
|
| 1995 |
B�ndgen P, Lushington GH, Grein F. Configuration interaction study of relativistic corrections to the zeeman effect in diatomic molecules International Journal of Quantum Chemistry. 56: 283-288. DOI: 10.1002/Qua.560560831 |
0.334 |
|
| 1995 |
Lushington GH, Bündgen P, Grein F. Ab initio study of molecularg-tensors International Journal of Quantum Chemistry. 55: 377-392. DOI: 10.1002/Qua.560550503 |
0.327 |
|
| 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. |
0.354 |
|
| 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. |
0.41 |
|
| 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. |
0.33 |
|
| 1993 |
Hachey M, Grein F, Steer RP. The structure and vertical excitation energies of the chlorothioformyl radical, ClCS: implications for the photofragmentation of thiophosgene Canadian Journal of Chemistry. 71: 112-117. DOI: 10.1139/V93-016 |
0.514 |
|
| 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 |
0.573 |
|
| 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 |
0.45 |
|
| 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 |
0.359 |
|
| 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 |
0.306 |
|
| 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 2B1 ground state and the A 2A1 excited state The Journal of Chemical Physics. 96: 4526-4535. DOI: 10.1063/1.462814 |
0.697 |
|
| 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 |
0.577 |
|
| 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. |
0.348 |
|
| 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 |
0.318 |
|
| 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 |
0.555 |
|
| 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 |
0.539 |
|
| 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 |
0.666 |
|
| 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 |
0.647 |
|
| 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 |
0.599 |
|
| 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 |
0.425 |
|
| 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 |
0.513 |
|
| 1990 |
Anglada J, Bruna PJ, Grein F. Theoretical study of low-lying electronic states of CoH+ The Journal of Chemical Physics. 92: 6732-6741. |
0.318 |
|
| 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 |
0.648 |
|
| 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 |
0.627 |
|
| 1989 |
Karna SP, Grein F. Ab initioMO calculations of hyperfine coupling constants. A basis set study for19F,35Cl,19F2?, and35Cl2? International Journal of Quantum Chemistry. 36: 265-275. DOI: 10.1002/Qua.560360310 |
0.356 |
|
| 1989 |
Karna SP, Grein F, Engels B, Peyerimhoff SD. The hyperfine coupling constants of19F?2: An ab initioMRD-CI basis set study International Journal of Quantum Chemistry. 36: 255-263. DOI: 10.1002/Qua.560360309 |
0.613 |
|
| 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 |
0.323 |
|
| 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 |
0.316 |
|
| 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 |
0.52 |
|
| 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 |
0.705 |
|
| 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 |
0.675 |
|
| 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 |
0.357 |
|
| 1987 |
Karna SP, Grein F. Configuration-interaction study of low-lying valence states of Bo+ Molecular Physics. 61: 1055-1062. DOI: 10.1080/00268978700101651 |
0.33 |
|
| 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 |
0.311 |
|
| 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 |
0.324 |
|
| 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 |
0.543 |
|
| 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. |
0.359 |
|
| 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 |
0.561 |
|
| 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 |
0.388 |
|
| 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 |
0.35 |
|
| 1986 |
Karna SP, Grein F. Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest2?+ and2? states of NS, SiF, and CCI International Journal of Quantum Chemistry. 30: 449-449. DOI: 10.1002/qua.560300313 |
0.357 |
|
| 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 |
0.364 |
|
| 1985 |
Grein F, Peyerimhoff SD, Buenker RJ. Theoretical studies on excited states of Ne2. I. MRD‐CI potential energy curves The Journal of Chemical Physics. 82: 353-363. DOI: 10.1063/1.448753 |
0.562 |
|
| 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 |
0.348 |
|
| 1985 |
Grein F. Barrier to internal rotation in hydrogen persulfide Chemical Physics Letters. 116: 323-325. DOI: 10.1016/0009-2614(85)80177-9 |
0.378 |
|
| 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. |
0.374 |
|
| 1984 |
Grein F, Peyerimhoff SD, Buenker RJ. Ab initio studies on the oscillator strength of the spin-forbidden transition in Cl2 Canadian Journal of Physics. 62: 1928-1932. DOI: 10.1139/P84-235 |
0.515 |
|
| 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. |
0.343 |
|
| 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. |
0.341 |
|
| 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 |
0.488 |
|
| 1980 |
Lawlor L, Vasudevan K, Grein F. Bond functions and 3d polarization functions for fluorine bonded molecules Chemical Physics Letters. 75: 79-83. DOI: 10.1016/0009-2614(80)80468-4 |
0.32 |
|
| 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 |
0.409 |
|
| 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 |
0.319 |
|
| 1977 |
Banerjee A, Grein F. Multiconfiguration wavefunctions for excited states. Selection of optimal configurations: The b 1Σ+ and d 1Σ+ states of NH The Journal of Chemical Physics. 66: 1054-1062. DOI: 10.1063/1.434061 |
0.516 |
|
| 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. |
0.346 |
|
| 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 |
0.467 |
|
| 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 |
0.356 |
|
| 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 |
0.492 |
|
| 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 |
0.444 |
|
| 1973 |
Tseng TJ, Grein F. Low‐lying valence states of the PO molecule according to configuration‐interaction calculations The Journal of Chemical Physics. 59: 6563-6569. DOI: 10.1063/1.1680035 |
0.363 |
|
| 1971 |
Young WF, Grein F, Passmore J, Unger I. The Triplet State of Borazine Canadian Journal of Chemistry. 49: 233-235. DOI: 10.1139/v71-040 |
0.363 |
|
| 1971 |
Grein F, Chang TC. Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem Chemical Physics Letters. 12: 44-48. DOI: 10.1016/0009-2614(71)80612-7 |
0.38 |
|
| 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 |
0.417 |
|
| 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 |
0.348 |
|
| Low-probability matches (unlikely to be authored by this person) |
| 2018 |
Grein F. High-level ab initio studies of NO(X2Π)–O2(X3Σg −) van der Waals complexes in quartet states Molecular Physics. 116: 1251-1257. DOI: 10.1080/00268976.2017.1420831 |
0.289 |
|
| 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 |
0.289 |
|
| 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 |
0.287 |
|
| 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 |
0.286 |
|
| 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 |
0.283 |
|
| 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 |
0.283 |
|
| 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. |
0.281 |
|
| 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 |
0.279 |
|
| 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 |
0.279 |
|
| 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 |
0.278 |
|
| 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. |
0.274 |
|
| 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 |
0.274 |
|
| 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 |
0.268 |
|
| 2019 |
Grein F. Ab initio studies on the NO(X2II) − O2(X3 Σg−) van der Waals complexes in the doublet state Molecular Physics. 118: e1606463. DOI: 10.1080/00268976.2019.1606463 |
0.266 |
|
| 1982 |
Valenta K, Grein F. Excited states of acrolein: abinitio model studies on α,β-unsaturated carbonyl compounds Canadian Journal of Chemistry. 60: 601-606. DOI: 10.1139/v82-089 |
0.261 |
|
| 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 |
0.26 |
|
| 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 |
0.259 |
|
| 1997 |
Bruna PJ, Hachey MRJ, Grein F. Benchmark ab initio calculations of formaldehyde, H2CO Journal of Molecular Structure: Theochem. 400: 177-221. |
0.258 |
|
| 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 |
0.258 |
|
| 1962 |
Grein F. Die Anwendbarkeit von Ein-Zentrum-Wellenfunktionen mit sph�rischer Symmetrie beiBH 4 ?,CH 4 undNH 4 + Theoretica Chimica Acta. 1: 52-65. DOI: 10.1007/Bf01151138 |
0.257 |
|
| 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 |
0.253 |
|
| 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. |
0.252 |
|
| 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 |
0.246 |
|
| 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 |
0.241 |
|
| 1992 |
Grein F, Deslongchamps P. The anomeric and reverse anomeric effect. A simple energy decomposition model for acetals and protonated acetals Canadian Journal of Chemistry. 70: 1562-1572. DOI: 10.1139/v92-192 |
0.241 |
|
| 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. |
0.239 |
|
| 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 |
0.238 |
|
| 1988 |
Bayly CI, Grein F. Energy maxima in anionic nucleophilic additions to carbonyl groups: The location of a saddle point for the addition of hydride to formaldehyde Canadian Journal of Chemistry. 66: 149-154. DOI: 10.1139/v88-023 |
0.237 |
|
| 1989 |
Bayly CI, Grein F. Comparison of an intramolecular Michael-type addition with its intermolecular counterpart: an abinitio theoretical study Canadian Journal of Chemistry. 67: 2173-2177. DOI: 10.1139/v89-337 |
0.236 |
|
| 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 |
0.235 |
|
| 1989 |
Bayly CI, Grein F. Alkyl versus hydrogen substitution: an abinitio study of the addition of hydroxide to formaldehyde and to acetone Canadian Journal of Chemistry. 67: 176-182. DOI: 10.1139/v89-029 |
0.228 |
|
| 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 |
0.226 |
|
| 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 |
0.222 |
|
| 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 |
0.216 |
|
| 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. |
0.211 |
|
| 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 |
0.209 |
|
| 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. |
0.208 |
|
| 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 |
0.207 |
|
| 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 |
0.204 |
|
| 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 |
0.204 |
|
| 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 |
0.201 |
|
| 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 |
0.201 |
|
| 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 |
0.201 |
|
| 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 |
0.2 |
|
| 1991 |
Awere E, Brooks W, Cameron T, Grein F, Parsons S, Passmore J. The kinetics and thermodynamics of some halogen facilitated oxidation reactions of AsF5; and the preparation and energetics of formation and x-ray Crystal structure of S3N2(AsF6)2 containing the lattice stabalized S3N22+ Journal of Fluorine Chemistry. 54: 25. DOI: 10.1016/S0022-1139(00)83535-6 |
0.2 |
|
| 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 |
0.197 |
|
| 1996 |
Bruna PJ, Lushington GH, Grein F. Electron-spin g-factors of H- 2. An ab initio study Chemical Physics Letters. 258: 427-430. |
0.197 |
|
| 1992 |
Grein F, Deslongchamps P. On the nature of the anomeric effect in XHn—CH2—OH systems, with X = F, O, N, C Canadian Journal of Chemistry. 70: 604-611. DOI: 10.1139/v92-084 |
0.196 |
|
| 1980 |
Vasudevan K, Grein F. A configuration interaction study on the adiabatic singlet-triplet separation of silaethylene Chemical Physics Letters. 75: 75-78. DOI: 10.1016/0009-2614(80)80467-2 |
0.195 |
|
| 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 |
0.192 |
|
| 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 |
0.19 |
|
| 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 |
0.187 |
|
| 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 |
0.187 |
|
| 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. |
0.186 |
|
| 1985 |
Grein F. Abinitio studies on structures and proton affinities of fluorométhanols Canadian Journal of Chemistry. 63: 1988-1991. DOI: 10.1139/v85-329 |
0.184 |
|
| 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. |
0.184 |
|
| 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 |
0.182 |
|
| 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 |
0.181 |
|
| 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. |
0.181 |
|
| 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 |
0.18 |
|
| 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 |
0.18 |
|
| 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. |
0.178 |
|
| 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. |
0.173 |
|
| 2000 |
Bruna PJ, Grein F. Theoretical study of the electron-spin magnetic moment (g-tensor) of FCl- Chemical Physics Letters. 318: 263-269. |
0.171 |
|
| 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. |
0.167 |
|
| 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 |
0.166 |
|
| 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. |
0.166 |
|
| 1978 |
Vasudevan K, Grein F. Theoretical study on the vertical electronic spectrum of carbonyl fluoride, F2CO International Journal of Quantum Chemistry. 14: 717-726. DOI: 10.1002/qua.560140603 |
0.165 |
|
| 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 |
0.163 |
|
| 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. |
0.163 |
|
| 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 |
0.162 |
|
| 1997 |
Lushington GH, Bruna PJ, Grein F. Electron-spin magnetic moments of the2?+ ions Li2+, Li2?, and Be2+: An ab initio ROHF study International Journal of Quantum Chemistry. 63: 511-521. DOI: 10.1002/(SICI)1097-461X(1997)63:2<511::AID-QUA20>3.0.CO;2-9 |
0.16 |
|
| 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 |
0.159 |
|
| 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. |
0.159 |
|
| 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. |
0.158 |
|
| 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. DOI: 10.1002/(SICI)1097-461X(2000)76:3<447::AID-QUA13>3.0.CO;2-N |
0.158 |
|
| 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. |
0.158 |
|
| 1979 |
Doiron CE, Grein F, McMahon TB, Vasudevan K. An abinitio and ion cyclotron resonance study of the protonation of borazine Canadian Journal of Chemistry. 57: 1751-1757. DOI: 10.1139/v79-280 |
0.157 |
|
| 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 |
0.155 |
|
| 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 |
0.153 |
|
| 1988 |
Bruna PJ, Grein F. MRD-CI study on the isomers SiOH and HSiO Molecular Physics. 63: 329-349. DOI: 10.1080/00268978800100241 |
0.15 |
|
| 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 |
0.15 |
|
| 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. |
0.145 |
|
| 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 |
0.145 |
|
| 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 |
0.144 |
|
| 1997 |
Hachey MRJ, Grein F. Multireference configuration-interaction studies on the UV and photoelectron spectrum of phosgene, Cl2CO Chemical Physics. 224: 19-31. |
0.142 |
|
| 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 |
0.142 |
|
| 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 |
0.141 |
|
| 1970 |
Chang TC, Grein F. Correlated one-center wavefunctions for two-electron molecules Theoretica Chimica Acta. 17: 371-376. DOI: 10.1007/bf00528572 |
0.141 |
|
| 1969 |
Grein F, Tseng TJ. Correlated one-center wavefunctions for two-electron molecules Theoretica Chimica Acta. 15: 271-272. DOI: 10.1007/BF00526205 |
0.141 |
|
| 1968 |
Grein F, Chang T-. Correlated one-center wavefunctions for two-electron molecules Theoretica Chimica Acta. 12: 243-246. DOI: 10.1007/bf00528271 |
0.141 |
|
| 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 |
0.139 |
|
| 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 |
0.134 |
|
| 1994 |
Scott C, Grein F. The anomeric effect in anionic systems XHm-CH2-NH− and XHm-CH2-CH2−, with XHm = F, OH, NH2 and CH3 Canadian Journal of Chemistry. 72: 2521-2530. DOI: 10.1139/v94-319 |
0.134 |
|
| 1998 |
Bruna PJ, Grein F. Stability, properties, and electronic g tensors of the H2COH radical Journal of Physical Chemistry A. 102: 3141-3150. |
0.134 |
|
| 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 |
0.133 |
|
| 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 |
0.132 |
|
| 2018 |
Grein F. Ab initio studies of the van der Waals complex CH4–O2. CH···O and CX···O interactions in halomethane X
n
CH4−n–O2 complexes (X = F, Cl; n = 1, 2, 3) Theoretical Chemistry Accounts. 137. DOI: 10.1007/s00214-018-2250-z |
0.129 |
|
| 1999 |
Hanrath M, Peyerimhoff SD, Grein F. Theoretical studies on the electronic spectrum of linear C6 Chemical Physics. 249: 121-128. |
0.128 |
|
| 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 |
0.126 |
|
| 2008 |
Burrill S, Grein F. Multireference configuration interaction studies of HCBr Canadian Journal of Physics. 86: 1333-1343. DOI: 10.1139/P08-079 |
0.126 |
|
| 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 |
0.123 |
|
| 1984 |
Grein F. On the structure and energies of protonated cations of H2CS, HFCS, and F2CS Canadian Journal of Chemistry. 62: 253-257. DOI: 10.1139/v84-040 |
0.121 |
|
| 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 |
0.119 |
|
| 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 |
0.119 |
|
| 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 |
0.119 |
|
| 2020 |
Grein F. CH4O2, NH3O2, H2O O2 and HF O2 triplet complexes. Ab initio studies and comparisons. From van der Waals to hydrogen bonding Computational and Theoretical Chemistry. 1182: 112834. DOI: 10.1016/j.comptc.2020.112834 |
0.119 |
|
| 1997 |
Sannigrahi M, Grein F. Ab initio studies on the reaction HCN+SNS+ → HCSNSN+ Journal of Molecular Structure: Theochem. 389: 129-138. |
0.118 |
|
| 2015 |
Santos AA, Venceslau SS, Grein F, Leavitt WD, Dahl C, Johnston DT, Pereira IA. A protein trisulfide couples dissimilatory sulfate reduction to energy conservation. Science (New York, N.Y.). 350: 1541-5. PMID 26680199 DOI: 10.1126/Science.Aad3558 |
0.118 |
|
| 2009 |
Grein F. All single excitations in multiconfigurational wave functions International Journal of Quantum Chemistry. 5: 165-167. DOI: 10.1002/qua.560050821 |
0.117 |
|
| 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. |
0.117 |
|
| 2001 |
Bruna PJ, Grein F. The electronic spectrum of H2COH revisited Journal of Physical Chemistry A. 105: 8599-8603. DOI: 10.1021/jp012385t |
0.116 |
|
| 1977 |
Vasudevan K, Grein F. Electron affinity of the HC2 radical The Journal of Chemical Physics. 68: 1418-1422. |
0.115 |
|
| 1995 |
Bruna PJ, Mawhinney RC, Grein F. Stability of BN and its ions, from BN3+ to BN2?: AN ab initioMRD-CI study International Journal of Quantum Chemistry. 56: 455-463. DOI: 10.1002/qua.560560849 |
0.114 |
|
| 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 |
0.109 |
|
| 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 |
0.108 |
|
| 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 |
0.106 |
|
| 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. |
0.1 |
|
| 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 |
0.09 |
|
| 1986 |
APBLETT A, GREIN F, JOHNSON JP, PASSMORE J, WHITE PS. ChemInform Abstract: Preparation and X-Ray Crystal Structure of (I5+)( AsF6-) and Electronic Structure of the I5+Cation. Chemischer Informationsdienst. 17. DOI: 10.1002/Chin.198623033 |
0.09 |
|
| 1976 |
Grabenstetter JE, Tseng TJ, Grein F. Generation of genealogical spin eigenfunctions International Journal of Quantum Chemistry. 10: 143-149. DOI: 10.1002/qua.560100112 |
0.088 |
|
| 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. |
0.088 |
|
| 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 |
0.081 |
|
| 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. |
0.079 |
|
| 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. |
0.079 |
|
| 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 |
0.078 |
|
| 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 |
0.075 |
|
| 2011 |
Pereira IA, Ramos AR, Grein F, Marques MC, da Silva SM, Venceslau SS. A comparative genomic analysis of energy metabolism in sulfate reducing bacteria and archaea. Frontiers in Microbiology. 2: 69. PMID 21747791 DOI: 10.3389/fmicb.2011.00069 |
0.071 |
|
| 1986 |
Apblett A, Grein F, Johnson JP, Passmore J, White PS. Preparation and x-ray crystal structure of pentaiodine(1+) hexafluoroarsenate(1-) and electronic structure of the pentaiodine(1+) cation Inorganic Chemistry. 25: 422-426. DOI: 10.1021/Ic00224A009 |
0.071 |
|
| 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 |
0.067 |
|
| 2015 |
Münch D, Engels I, Müller A, Reder-Christ K, Falkenstein-Paul H, Bierbaum G, Grein F, Bendas G, Sahl HG, Schneider T. Structural variations of the cell wall precursor lipid II and their influence on binding and activity of the lipoglycopeptide antibiotic oritavancin. Antimicrobial Agents and Chemotherapy. 59: 772-81. PMID 25403671 DOI: 10.1128/AAC.02663-14 |
0.063 |
|
| 1976 |
Banerjee A, Grein F. Convergence behavior of some multiconfiguration methods International Journal of Quantum Chemistry. 10: 123-134. DOI: 10.1002/qua.560100110 |
0.062 |
|
| 1959 |
Hartmann H, Grein F. Eine Berechnung der Protonenaffinität vonCH4 Zeitschrift FüR Physikalische Chemie. 22: 305-308. DOI: 10.1524/zpch.1959.22.3_4.305 |
0.058 |
|
| 2017 |
Grein F. The CO 2 -O 2 van der Waals complex Computational and Theoretical Chemistry. 1114: 101-105. DOI: 10.1016/j.comptc.2017.05.024 |
0.057 |
|
| 2010 |
Grein F, Venceslau SS, Schneider L, Hildebrandt P, Todorovic S, Pereira IA, Dahl C. DsrJ, an essential part of the DsrMKJOP transmembrane complex in the purple sulfur bacterium Allochromatium vinosum, is an unusual triheme cytochrome c. Biochemistry. 49: 8290-9. PMID 20726534 DOI: 10.1021/Bi1007673 |
0.056 |
|
| 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. |
0.055 |
|
| 1960 |
Hartmann H, Grein F, Zettler-Thieler R. Absolutberechnung der Aktivierungsenergie des ProzessesH+CH4→CH4+H Zeitschrift FüR Physikalische Chemie. 23: 139-140. DOI: 10.1524/zpch.1960.23.1_2.139 |
0.049 |
|
| 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 |
0.048 |
|
| 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 |
0.046 |
|
| 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 |
0.045 |
|
| 1996 |
Lushington GH, Grein F. Complete to second-order Theoretica Chimica Acta. 93: 259. DOI: 10.1007/s002140050151 |
0.041 |
|
| 1967 |
Grein F, Hawton MH. Molecular One‐Center Two‐Electron Integrals Containing a Function of the Interelectronic Distance The Journal of Chemical Physics. 46: 4121-4128. DOI: 10.1063/1.1840494 |
0.041 |
|
| 2015 |
Ramos AR, Grein F, Oliveira GP, Venceslau SS, Keller KL, Wall JD, Pereira IA. The FlxABCD-HdrABC proteins correspond to a novel NADH dehydrogenase/heterodisulfide reductase widespread in anaerobic bacteria and involved in ethanol metabolism in Desulfovibrio vulgaris Hildenborough. Environmental Microbiology. 17: 2288-305. PMID 25367508 DOI: 10.1111/1462-2920.12689 |
0.041 |
|
| 1996 |
Scott C, Grein F. The anomeric effect in first-row/second-row acetal-like systems Canadian Journal of Chemistry. 74: 1221-1228. |
0.037 |
|
| 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 |
0.033 |
|
| 2012 |
Denkmann K, Grein F, Zigann R, Siemen A, Bergmann J, van Helmont S, Nicolai A, Pereira IA, Dahl C. Thiosulfate dehydrogenase: a widespread unusual acidophilic c-type cytochrome. Environmental Microbiology. 14: 2673-88. PMID 22779704 DOI: 10.1111/j.1462-2920.2012.02820.x |
0.031 |
|
| 2010 |
Grein F, Pereira IA, Dahl C. Biochemical characterization of individual components of the Allochromatium vinosum DsrMKJOP transmembrane complex aids understanding of complex function in vivo. Journal of Bacteriology. 192: 6369-77. PMID 20952577 DOI: 10.1128/JB.00849-10 |
0.025 |
|
| 2015 |
Scherer KM, Spille JH, Sahl HG, Grein F, Kubitscheck U. The lantibiotic nisin induces lipid II aggregation, causing membrane instability and vesicle budding. Biophysical Journal. 108: 1114-24. PMID 25762323 DOI: 10.1016/j.bpj.2015.01.020 |
0.01 |
|
| 2013 |
Grein F, Ramos AR, Venceslau SS, Pereira IA. Unifying concepts in anaerobic respiration: insights from dissimilatory sulfur metabolism. Biochimica Et Biophysica Acta. 1827: 145-60. PMID 22982583 DOI: 10.1016/j.bbabio.2012.09.001 |
0.01 |
|
| 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 |
0.01 |
|
| 2000 |
Grein FG, Wiedemann J. Fahrerassistenzsysteme farsighted driving strategies for fuel-efficient driving | Vorausschauende fahrstrategien für verbrauchssenkende Vdi Berichte. 739-756. |
0.01 |
|
| 1958 |
Grein F. Füllkörperkolonnen extremer Trennleistung Zeitschrift FüR Physikalische Chemie. 14: 381-383. DOI: 10.1524/zpch.1958.14.5_6.381 |
0.01 |
|
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