| Year |
Citation |
Score |
| 2011 |
Aamouche A, Stephens PJ. Conformational Analysis in Solution of a Chiral Bisoxazoline
Molecule: Vibrational Circular Dichroism Spectroscopy and Density
Functional Theory Study International Journal of Spectroscopy. 2011: 1-11. DOI: 10.1155/2011/905045 |
0.31 |
|
| 2010 |
Lattanzi A, Scettri A, Zanasi R, Devlin FJ, Stephens PJ. Absolute configuration assignment of norcamphor-derived furyl hydroperoxide using density functional theory calculations of optical rotation and vibrational circular dichroism. Journal of Organic Chemistry. 75: 2179-2188. PMID 20201598 DOI: 10.1021/Jo902472B |
0.41 |
|
| 2010 |
Pan JJ, Kashemirov BA, Lee J, McKenna CE, Devlin FJ, Stephens PJ. Electronic circular dichroism of monomethyl [16O,17O,18O]-phosphate and [16O,17O,18O]-thiophosphate revisited. Bioorganic Chemistry. 38: 7-16. PMID 20018339 DOI: 10.1016/J.Bioorg.2009.02.001 |
0.625 |
|
| 2010 |
Stephens PJ. Vibrational CD, Theory Encyclopedia of Spectroscopy and Spectrometry. 2910-2915. DOI: 10.1016/B978-0-12-374413-5.00307-9 |
0.305 |
|
| 2009 |
Devlin FJ, Stephens PJ, Figadère B. Determination of the absolute configuration of the natural product klaivanolide via density functional calculations of vibrational circular dichroism (VCD) Chirality. 21. PMID 19743486 DOI: 10.1002/Chir.20776 |
0.43 |
|
| 2008 |
Figadère B, Devlin FJ, Millar JG, Stephens PJ. Determination of the absolute configuration of the sex pheromone of the obscure mealybug by vibrational circular dichroism analysis. Chemical Communications (Cambridge, England). 1106-8. PMID 18292905 DOI: 10.1039/B717440C |
0.411 |
|
| 2008 |
Stephens PJ, Pan JJ, Devlin FJ, Cheeseman JR. Determination of the absolute configurations of natural products using TDDFT optical rotation calculations: the iridoid oruwacin. Journal of Natural Products. 71: 285-8. PMID 18211006 DOI: 10.1021/Np070502R |
0.527 |
|
| 2008 |
Crawford TD, Stephens PJ. Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules. The Journal of Physical Chemistry. A. 112: 1339-45. PMID 18198852 DOI: 10.1021/Jp0774488 |
0.394 |
|
| 2008 |
Stephens PJ, Devlin FJ, Pan JJ. The determination of the absolute configurations of chiral molecules using vibrational circular dichroism (VCD) spectroscopy. Chirality. 20: 643-63. PMID 17955495 DOI: 10.1002/Chir.20477 |
0.587 |
|
| 2008 |
Stephens PJ, Pan JJ, Devlin FJ, Urbanová M, Julínek O, Hájícek J. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: the iso-schizozygane alkaloids isoschizogaline and isoschizogamine. Chirality. 20: 454-70. PMID 17853399 DOI: 10.1002/Chir.20466 |
0.599 |
|
| 2008 |
Drabowicz J, Zajac A, Lyzwa P, Stephens PJ, Pan JJ, Devlin FJ. Determination of the absolute configurations of isotopically chiral molecules using vibrational circular dichroism (VCD) spectroscopy: the isotopically chiral sulfoxide, perdeuteriophenyl-phenyl-sulfoxide Tetrahedron Asymmetry. 19: 288-294. DOI: 10.1016/J.Tetasy.2007.12.014 |
0.58 |
|
| 2008 |
Stephens PJ, Devlin FJ, Villani C, Gasparrini F, Mortera SL. Determination of the absolute configurations of chiral organometallic complexes via density functional theory calculations of their vibrational circular dichroism spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline Inorganica Chimica Acta. 361: 987-999. DOI: 10.1016/J.Ica.2007.06.010 |
0.422 |
|
| 2008 |
Stephens PJ, Devlin FJ, Schürch S, Hulliger J. Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans- perhydrotriphenylene Theoretical Chemistry Accounts. 119: 19-28. DOI: 10.1007/S00214-006-0245-7 |
0.443 |
|
| 2007 |
Stephens PJ, Pan JJ, Krohn K. Determination of the absolute configurations of pharmacological natural products via density functional theory calculations of vibrational circular dichroism: the new cytotoxic iridoid prismatomerin. The Journal of Organic Chemistry. 72: 7641-9. PMID 17784774 DOI: 10.1021/Jo071183B |
0.577 |
|
| 2007 |
Krohn K, Gehle D, Dey SK, Nahar N, Mosihuzzaman M, Sultana N, Sohrab MH, Stephens PJ, Pan JJ, Sasse F. Prismatomerin, a new iridoid from Prismatomeris tetrandra. Structure elucidation, determination of absolute configuration, and cytotoxicity. Journal of Natural Products. 70: 1339-43. PMID 17665951 DOI: 10.1021/Np070202+ |
0.583 |
|
| 2007 |
Stephens PJ, Devlin FJ, Gasparrini F, Ciogli A, Spinelli D, Cosimelli B. Determination of the absolute configuration of a chiral oxadiazol-3-one calcium channel blocker, resolved using chiral chromatography, via concerted density functional theory calculations of its vibrational circular dichroism, electronic circular dichroism, and optical rotation. Journal of Organic Chemistry. 72: 4707-4715. PMID 17516678 DOI: 10.1021/Jo070302K |
0.411 |
|
| 2007 |
Stephens PJ, Pan JJ, Devlin FJ, Krohn K, Kurtán T. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism, and optical rotation: The iridoids plumericin and isoplumericin Journal of Organic Chemistry. 72: 3521-3536. PMID 17388636 DOI: 10.1021/jo070155q |
0.552 |
|
| 2007 |
Stephens PJ, Pan JJ, Devlin FJ, Urbanová M, Hájícek J. Determination of the absolute configurations of natural products via density functional theory calculations of vibrational circular dichroism, electronic circular dichroism and optical rotation: the schizozygane alkaloid schizozygine. The Journal of Organic Chemistry. 72: 2508-24. PMID 17338574 DOI: 10.1021/Jo062567P |
0.6 |
|
| 2007 |
Aamouche A, Stephens PJ. Molecular chirality analysis using emergent spectroscopic technique Aip Conference Proceedings. 935: 151-156. DOI: 10.1063/1.2795406 |
0.33 |
|
| 2007 |
Delarue-Cochin S, Pan JJ, Dauteloup A, Hendra F, Angoh RG, Joseph D, Stephens PJ, Cavé C. Asymmetric Michael reaction: novel efficient access to chiral β-ketophosphonates Tetrahedron Asymmetry. 18: 685-691. DOI: 10.1016/J.Tetasy.2007.02.023 |
0.452 |
|
| 2006 |
Stephens PJ, McCann DM, Devlin FJ, Smith AB. Determination of the absolute configurations of natural products via density functional theory calculations of optical rotation, electronic circular dichroism, and vibrational circular dichroism: The cytotoxic sesquiterpene natural products quadrone, suberosenone, suberosanone, and suberosenol A acetate Journal of Natural Products. 69: 1055-1064. PMID 16872144 DOI: 10.1021/Np060112P |
0.416 |
|
| 2006 |
McCann DM, Stephens PJ. Determination of absolute configuration using density functional theory calculations of optical rotation and electronic circular dichroism: Chiral alkenes Journal of Organic Chemistry. 71: 6074-6098. DOI: 10.1021/Jo060755+ |
0.383 |
|
| 2005 |
Stephens PJ, McCann DM, Devlin FJ, Flood TC, Butkus E, Stoncius S, Cheeseman JR. Determination of molecular structure using vibrational circular dichroism spectroscopy: the keto-lactone product of Baeyer-Villiger oxidation of (+)-(1R,5S)-bicyclo[3.3.1]nonane-2,7-dione. The Journal of Organic Chemistry. 70: 3903-13. PMID 15876078 DOI: 10.1021/Jo047906Y |
0.374 |
|
| 2005 |
Devlin FJ, Stephens PJ, Besse P. Conformational rigidification via derivatization facilitates the determination of absolute configuration using chiroptical spectroscopy: A case study of the chiral alcohol endo-borneol Journal of Organic Chemistry. 70: 2980-2993. PMID 15822957 DOI: 10.1021/Jo0478611 |
0.388 |
|
| 2005 |
Stephens PJ, McCann DM, Cheeseman JR, Frisch MJ. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: how reliable are absolute configurations obtained for molecules with small rotations? Chirality. 17: S52-64. PMID 15747317 DOI: 10.1002/Chir.20109 |
0.386 |
|
| 2005 |
Cerè V, Peri F, Pollicino S, Ricci A, Devlin FJ, Stephens PJ, Gasparrini F, Rompietti R, Villani C. Synthesis, chromatographic separation, vibrational circular dichroism spectroscopy, and ab initio DFT studies of chiral thiepane tetraol derivatives. The Journal of Organic Chemistry. 70: 664-9. PMID 15651815 DOI: 10.1021/Jo048629Y |
0.38 |
|
| 2005 |
Urbanová M, Setnička V, Devlin FJ, Stephens PJ. Determination of molecular structure in solution using vibrational circular dichroism spectroscopy: The supramolecular tetramer of S-2,2′-dimethyl- biphenyl-6,6′-dicarboxylic acid Journal of the American Chemical Society. 127: 6700-6711. DOI: 10.1021/Ja050483C |
0.397 |
|
| 2005 |
Devlin FJ, Stephens PJ, Bortolini O. Determination of absolute configuration using vibrational circular dichroism spectroscopy: Phenyl glycidic acid derivatives obtained via asymmetric epoxidation using oxone and a keto bile acid Tetrahedron Asymmetry. 16: 2653-2663. DOI: 10.1016/J.Tetasy.2005.06.035 |
0.305 |
|
| 2005 |
Devlin FJ, Stephens PJ, Besse P. Are the absolute configurations of 2-(1-hydroxyethyl)-chromen-4-one and its 6-bromo derivative determined by X-ray crystallography correct? A vibrational circular dichroism study of their acetate derivatives Tetrahedron Asymmetry. 16: 1557-1566. DOI: 10.1016/J.Tetasy.2005.02.033 |
0.402 |
|
| 2004 |
McCann DM, Stephens PJ, Cheeseman JR. Determination of absolute configuration using density functional theory calculation of optical rotation: chiral alkanes. The Journal of Organic Chemistry. 69: 8709-17. PMID 15575747 DOI: 10.1021/Jo048571N |
0.388 |
|
| 2004 |
Stephens PJ, McCann DM, Devlin FJ, Cheeseman JR, Frisch MJ. Determination of the absolute configuration of [3(2)](1,4)barrelenophanedicarbonitrile using concerted time-dependent density functional theory calculations of optical rotation and electronic circular dichroism. Journal of the American Chemical Society. 126: 7514-21. PMID 15198598 DOI: 10.1021/Ja049185Q |
0.408 |
|
| 2004 |
Stephens PJ, McCann DM, Butkus E, Stoncius S, Cheeseman JR, Frisch MJ. Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones. The Journal of Organic Chemistry. 69: 1948-58. PMID 15058939 DOI: 10.1021/Jo0357061 |
0.425 |
|
| 2003 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Bortolini O, Besse P. Determination of absolute configuration using ab initio calculation of optical rotation. Chirality. 15: S57-64. PMID 12884375 DOI: 10.1002/Chir.10270 |
0.356 |
|
| 2003 |
Ruud K, Stephens PJ, Devlin FJ, Taylor PR, Cheeseman JR, Frisch MJ. Coupled-cluster calculations of optical rotation Chemical Physics Letters. 373: 606-614. DOI: 10.1016/S0009-2614(03)00667-5 |
0.345 |
|
| 2002 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Rosini C. Determination of absolute configuration using optical rotation calculated using density functional theory. Organic Letters. 4: 4595-8. PMID 12489938 DOI: 10.1021/Ol0201714 |
0.388 |
|
| 2002 |
Devlin FJ, Stephens PJ, Osterle C, Wiberg KB, Cheeseman JR, Frisch MJ. Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate. The Journal of Organic Chemistry. 67: 8090-6. PMID 12423137 DOI: 10.1021/Jo020225N |
0.4 |
|
| 2002 |
Devlin FJ, Stephens PJ, Scafato P, Superchi S, Rosini C. Determination of absolute configuration using vibrational circular dichroism spectroscopy: The chiral sulfoxide 1-thiochromanone S-oxide Chirality. 14: 400-406. PMID 11984755 DOI: 10.1002/Chir.10103 |
0.443 |
|
| 2002 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ. Ab initio prediction of optical rotation: comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes. Chirality. 14: 288-96. PMID 11968068 DOI: 10.1002/Chir.10039 |
0.353 |
|
| 2002 |
Devlin FJ, Stephens PJ, Scafato P, Superchi S, Rosini C. Conformational analysis using infrared and vibrational circular dichroism spectroscopies: The chiral cyclic sulfoxides 1-thiochroman-4-one S-oxide, 1-thiaindan S-oxide and 1-thiochroman S-oxide Journal of Physical Chemistry A. 106: 10510-10524. DOI: 10.1021/Jp021225U |
0.419 |
|
| 2002 |
Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ. Polarizable continuum model (PCM) calculations of solvent effects on optical rotations of chiral molecules Journal of Physical Chemistry A. 106: 6102-6113. DOI: 10.1021/Jp020124T |
0.354 |
|
| 2001 |
Stephens PJ, Aamouche aA, Devlin FJ, Superchi S, Donnoli aMI, Rosini C. Determination of absolute configuration using vibrational circular dichroism spectroscopy: the chiral sulfoxide 1-(2-methylnaphthyl) methyl sulfoxide. Journal of Organic Chemistry. 66: 3671-3677. PMID 11374983 DOI: 10.1021/Jo001403K |
0.413 |
|
| 2001 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ. Calculation of optical rotation using density functional theory Journal of Physical Chemistry A. 105: 5356-5371. DOI: 10.1021/Jp0105138 |
0.353 |
|
| 2001 |
Devlin FJ, Stephens PJ, Scafato P, Superchi S, Rosini C. Determination of absolute configuration using vibrational circular dichroism spectroscopy: The chiral sulfoxide 1-thiochroman S-oxide Tetrahedron Asymmetry. 12: 1551-1558. DOI: 10.1016/S0957-4166(01)00235-X |
0.393 |
|
| 2000 |
Aamouche A, Devlin FJ, Stephens PJ, Drabowicz J, Bujnicki B, Mikołajczyk M. Vibrational circular dichroism and absolute configuration of chiral sulfoxides: tert-butyl methyl sulfoxide. Chemistry: a European Journal. 6: 4479-4486. PMID 11192080 DOI: 10.1002/1521-3765(20001215)6:24<4479::Aid-Chem4479>3.0.Co;2-2 |
0.465 |
|
| 2000 |
Stephens PJ, Devlin FJ. Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy Chirality. 12: 172-179. PMID 10790187 DOI: 10.1002/(Sici)1520-636X(2000)12:4<172::Aid-Chir3>3.0.Co;2-6 |
0.444 |
|
| 2000 |
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ. Hartree-Fock and density functional theory ab initio calculation of optical rotation using GIAOs: Basis set dependence Journal of Physical Chemistry A. 104: 1039-1046. DOI: 10.1021/Jp993424S |
0.333 |
|
| 2000 |
Aamouche A, Devlin FJ, Stephens PJ. Structure, vibrational absorption and circular dichroism spectra, and absolute configuration of Tröger's base Journal of the American Chemical Society. 122: 2346-2354. DOI: 10.1021/Ja993678R |
0.421 |
|
| 2000 |
Aamouche A, Devlin FJ, Stephens PJ. Conformations of chiral molecules in solution: Ab initio vibrational absorption and circular dichroism studies of 4,4a,5,6,7,8-hexahydro-4a-methyl-2(3H)-naphthalenone and 3,4,8,8a-tetrahydro-8a-methyl-1,6(2H,7H)-naphthalenedione Journal of the American Chemical Society. 122: 7358-7367. DOI: 10.1021/Ja000522E |
0.373 |
|
| 2000 |
Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Mennucci B, Tomasi J. Prediction of optical rotation using density functional theory: 6,8-Dioxabicyclo[3.2.1]octanes Tetrahedron Asymmetry. 11: 2443-2448. DOI: 10.1016/S0957-4166(00)00178-6 |
0.369 |
|
| 1999 |
Aamouche A, Devlin FJ, Stephens PJ. Determination of absolute configuration using circular dichroism: Troger's Base revisited using vibrational circular dichroism Chemical Communications. 361-362. DOI: 10.1039/A808677J |
0.431 |
|
| 1999 |
Devlin FJ, Stephens PJ. Ab Initio Density Functional Theory Study of the Structure and Vibrational Spectra of Cyclohexanone and its Isotopomers Journal of Physical Chemistry A. 103: 527-538. DOI: 10.1021/Jp983267H |
0.431 |
|
| 1999 |
Ashvar CS, Devlin FJ, Stephens PJ. Molecular structure in solution: An ab initio vibrational spectroscopy study of phenyloxirane Journal of the American Chemical Society. 121: 2836-2849. DOI: 10.1021/Ja983302Y |
0.431 |
|
| 1998 |
Ashvar CS, Devlin FJ, Stephens PJ, Bak KL, Eggimann T, Wieser H. Vibrational Absorption and Circular Dichroism of Mono- and Dimethyl Derivatives of 6,8-Dioxabicyclo[3.2.1]octane The Journal of Physical Chemistry A. 102: 6842-6857. DOI: 10.1021/Jp981602W |
0.444 |
|
| 1998 |
Ashvar CS, Stephens PJ, Eggimann T, Wieser H. Vibrational circular dichroism spectroscopy of chiral pheromones: Frontalin (1,5-dimethyl-6,8-dioxabicyclo [3.2.1]octane) Tetrahedron Asymmetry. 9: 1107-1110. DOI: 10.1016/S0957-4166(98)00099-8 |
0.446 |
|
| 1997 |
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ. Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: Camphor and fenchone Journal of Physical Chemistry A. 101: 6322-6333. DOI: 10.1021/Jp971905A |
0.444 |
|
| 1997 |
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ. Ab initio prediction of vibrational absorption and circular dichroism spectra of chiral natural products using density functional theory: α-Pinene Journal of Physical Chemistry A. 101: 9912-9924. |
0.31 |
|
| 1996 |
Ashvar CS, Devlin FJ, Bak KL, Taylor PR, Stephens PJ. Ab initio calculation of vibrational absorption and circular dichroism spectra: 6,8-dioxabicyclo[3.2.1]octane Journal of Physical Chemistry. 100: 9262-9270. DOI: 10.1021/Jp953738P |
0.417 |
|
| 1996 |
Devlin FJ, Stephens PJ, Cheeseman JR, Frisch MJ. Prediction of vibrational circular dichroism spectra using density functional theory: Camphor and fenchone Journal of the American Chemical Society. 118: 6327-6328. DOI: 10.1021/Ja961219+ |
0.393 |
|
| 1996 |
Cheeseman JR, Frisch MJ, Devlin FJ, Stephens PJ. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory Chemical Physics Letters. 252: 211-220. DOI: 10.1016/0009-2614(96)00154-6 |
0.38 |
|
| 1995 |
Bak KL, Hansen AE, Stephens PJ. Ab initio calculations of atomic polar and axial tensors using the localized orbital/local origin (LORG) approach Journal of Physical Chemistry. 99: 17359-17363. DOI: 10.1021/J100048A009 |
0.3 |
|
| 1995 |
Devlin FJ, Finley JW, Stephens PJ, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields: A comparison of local, nonlocal, and hybrid density functionals Journal of Physical Chemistry. 99: 16883-16902. DOI: 10.1021/J100046A014 |
0.404 |
|
| 1995 |
Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ, Stephens PJ. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals The Journal of Physical Chemistry. 99: 14918-14922. DOI: 10.1021/j100041a004 |
0.303 |
|
| 1995 |
Bak KL, Devlin FJ, Ashvar CS, Taylor PR, Frisch MJ, Stephens PJ. Ab initio calculation of vibrational circular dichroism spectra using gauge-invariant atomic orbitals Journal of Physical Chemistry. 99: 14918-14922. DOI: 10.1021/J100041A004 |
0.416 |
|
| 1995 |
Finley JW, Stephens PJ. Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals Journal of Molecular Structure: Theochem. 357: 225-235. DOI: 10.1016/0166-1280(95)04333-8 |
0.35 |
|
| 1994 |
Stephens PJ, Devlin FJ, Ashvar CS, Chabalowski CF, Frisch MJ. Theoretical calculation of vibrational circular dichroism spectra Faraday Discussions. 99: 103-119. DOI: 10.1039/Fd9949900103 |
0.439 |
|
| 1994 |
Devlin FJ, Stephens PJ. Ab initio calculation of vibrational circular dichroism spectra of chiral natural products using MP2 force fields: Camphor Journal of the American Chemical Society. 116: 5003-5004. DOI: 10.1021/Ja00090A062 |
0.408 |
|
| 1994 |
Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields The Journal of Physical Chemistry. 98: 11623-11627. DOI: 10.1021/J100096A001 |
0.392 |
|
| 1994 |
Stephens PJ, Chabalowski CF, Devlin FJ, Jalkanen KJ. Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields Chemical Physics Letters. 225: 247-257. DOI: 10.1016/0009-2614(94)00605-9 |
0.414 |
|
| 1994 |
Alagna L, Di Fonzo S, Prosperi T, Turchini S, Lazzeretti P, Malagoli M, Zanasi R, Natoli C, Stephens P. Random phase approximation calculations of K-edge rotational strengths of chiral molecules: propylene oxide Chemical Physics Letters. 223: 402-410. DOI: 10.1016/0009-2614(94)00485-4 |
0.37 |
|
| 1993 |
Stephens PJ, Jalkanen KJ, Devlin FJ, Chabalowski CF. Ab Initio calculation of vibrational circular dichroism spectra using accurate post-self-consistent-field force fields: Trans-2,3-dideuteriooxirane Journal of Physical Chemistry. 97: 6107-6110. DOI: 10.1021/J100125A003 |
0.374 |
|
| 1991 |
Stephens PJ, Jensen GM, Devlin FJ, Morgan TV, Stout CD, Martin AE, Burgess BK. Circular dichroism and magnetic circular dichroism of Azotobacter vinelandii ferredoxin I. Biochemistry. 30: 3200-9. PMID 2009261 DOI: 10.1021/Bi00227A007 |
0.303 |
|
| 1991 |
Gebhard MS, Koch SA, Millar M, Devlin FJ, Stephens PJ, Solomon EI. Single-crystal spectroscopic studies of Fe(SR)42- (R = 2-(Ph)C6H4): electronic structure of the ferrous site in rubredoxin Journal of the American Chemical Society. 113: 1640-1649. DOI: 10.1021/Ja00005A030 |
0.428 |
|
| 1991 |
Kawiecki RW, Devlin FJ, Stephens PJ, Amos RD. Vibrational circular dichroism of propylene oxide Journal of Physical Chemistry. 95: 9817-9831. DOI: 10.1021/J100177A040 |
0.392 |
|
| 1991 |
Jalkanen KJ, Stephens PJ. Ab initio calculation of force fields and vibrational spectra: 2-Oxetanone Journal of Physical Chemistry. 95: 5446-5454. DOI: 10.1021/J100167A020 |
0.366 |
|
| 1991 |
Hansen AE, Stephens PJ, Bouman TD. Theory of vibrational circular dichroism: Formalisms for atomic polar and axial tensors using noncanonical orbitals Journal of Physical Chemistry. 95: 4255-4262. DOI: 10.1021/J100164A018 |
0.384 |
|
| 1991 |
Stephens PJ. Evaluation of theories of vibrational magnetic dipole transition moments using atomic axial tensor sum rules and paramagnetic susceptibilities Chemical Physics Letters. 180: 472-476. DOI: 10.1016/0009-2614(91)85152-M |
0.412 |
|
| 1990 |
Bursi R, Devlin FJ, Stephens PJ. Vibrationally induced ring currents? The vibrational circular dichroism of methyl lactate Journal of the American Chemical Society. 112: 9430-9432. DOI: 10.1021/Ja00181A076 |
0.322 |
|
| 1990 |
Stephens PJ, Jalkanen KJ, Kawiecki RW. Theory of vibrational rotational strengths: Comparison of a priori theory and approximate models Journal of the American Chemical Society. 112: 6518-6529. DOI: 10.1021/Ja00174A011 |
0.367 |
|
| 1990 |
Jalkanen KJ, Kawiecki RW, Stephens PJ, Amos RD. Basis set and gauge dependence of ab initio calculations of vibrational rotational strengths Journal of Physical Chemistry. 94: 7040-7055. DOI: 10.1021/J100381A023 |
0.374 |
|
| 1990 |
Stephens PJ, Jalkanen KJ, Amos RD, Lazzeretti P, Zanasi R. Ab initio calculations of atomic polar and axial tensors for HF, H2O, NH3, and CH4 Journal of Physical Chemistry. 94: 1811-1830. DOI: 10.1021/J100368A020 |
0.326 |
|
| 1990 |
Stephens PJ, Jalkanen KJ, Amos RD, Lazzeretti P, Zanasi R. Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane The Journal of Physical Chemistry. 94: 1811-1830. DOI: 10.1021/J100368A020 |
0.316 |
|
| 1990 |
Annamalai A, Jalkanen KJ, Narayanan U, Tissot MC, Keiderling TA, Stephens PJ. Theoretical study of the vibrational circular dichroism of 1,3-dideuterioallene: Comparison of methods Journal of Physical Chemistry. 94: 194-199. DOI: 10.1021/J100364A031 |
0.505 |
|
| 1989 |
Jalkanen KJ, Stephens PJ, Lazzeretti P, Zanasi R. Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT The Journal of Chemical Physics. 90: 3204-3213. DOI: 10.1063/1.455872 |
0.406 |
|
| 1989 |
Reem RC, McCormick JM, Richardson DE, Devlin FJ, Stephens PJ, Musselman RL, Solomon EI. Spectroscopic studies of the coupled binuclear ferric active site in methemerythrins and oxyhemerythrin: the electronic structure of each iron center and the iron-oxo and iron-peroxide bonds Journal of the American Chemical Society. 111: 4688-4704. DOI: 10.1021/Ja00195A024 |
0.425 |
|
| 1989 |
Jalkanen KJ, Stephens PJ, Lazzeretti P, Zanasi R. Random phase approximation calculations of vibrational circular dichroism: Trans -2,3-dideuteriooxirane Journal of Physical Chemistry. 93: 6583-6584. DOI: 10.1021/J100355A004 |
0.402 |
|
| 1989 |
Stephens PJ, Jalkanen KJ, Lazzeretti P, Zanasi R. Calculation of paramagnetic susceptibilities using electronic atomic axial tensors (or nuclear shielding tensors) and the distributed origin gauge: Ethylene oxide Chemical Physics Letters. 156: 509-519. DOI: 10.1016/S0009-2614(89)87321-X |
0.33 |
|
| 1988 |
Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane [Erratum to document cited in CA108(17):149832d] Journal of the American Chemical Society. 110: 5598-5598. DOI: 10.1021/Ja00224A070 |
0.322 |
|
| 1988 |
Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane Journal of the American Chemical Society. 110: 2012-2013. DOI: 10.1021/Ja00214A082 |
0.373 |
|
| 1988 |
Amos RD, Jalkanen KJ, Stephens PJ. Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors Journal of Physical Chemistry. 92: 5571-5575. DOI: 10.1021/J100331A009 |
0.309 |
|
| 1988 |
Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Gauge dependence of vibrational rotational strengths: ammonia (NHDT) The Journal of Physical Chemistry. 92: 1781-1785. DOI: 10.1021/J100318A018 |
0.358 |
|
| 1987 |
Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Theory of vibrational circular dichroism: trans-1S,2S-dicyanocyclopropane Journal of the American Chemical Society. 109: 7193-7194. DOI: 10.1021/Ja00257A050 |
0.354 |
|
| 1987 |
Stephens PJ. Gauge dependence of vibrational magnetic dipole transition moments and rotational strengths Journal of Physical Chemistry. 91: 1712-1715. DOI: 10.1021/J100291A009 |
0.345 |
|
| 1987 |
Jalkanen KJ, Stephens PJ, Amos RD, Handy NC. Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT Chemical Physics Letters. 142: 153-158. DOI: 10.1016/0009-2614(87)80913-2 |
0.427 |
|
| 1987 |
Amos RD, Handy NC, Jalkanen KJ, Stephens PJ. Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths Chemical Physics Letters. 133: 21-26. DOI: 10.1016/0009-2614(87)80046-5 |
0.419 |
|
| 1986 |
Lowe MA, Segal GA, Stephens PJ. The Theory of Vibrational Circular Dichroism: trans‐1,2‐Dideuteriocyclopropane Journal of the American Chemical Society. 108: 248-256. DOI: 10.1021/Ja00262A011 |
0.367 |
|
| 1986 |
Lazzeretti P, Zanasi R, Stephens PJ. Magnetic dipole transition moments and rotational strengths of vibrational transitions: An alternative formalism Journal of Physical Chemistry. 90: 6761-6763. DOI: 10.1021/J100284A009 |
0.368 |
|
| 1986 |
Lowe MA, Stephens PJ, Segal GA. The theory of vibrational circular dichroism: trans-1,2-dideuteriocyclobutane and propylene oxide Chemical Physics Letters. 123: 108-116. DOI: 10.1016/0009-2614(86)87023-3 |
0.38 |
|
| 1986 |
Lowe MA, Alper JS, Kawiecki R, Stephens PJ. Scaled ab initio force fields for ethylene oxide and propylene oxide Journal of Physical Chemistry. 90: 41-50. DOI: 10.1002/Chin.198619046 |
0.339 |
|
| 1986 |
Lowe MA, Segal GA, Stephens PJ. The theory of vibrational circular dichroism: trans-1,2-dideuteriocyclopropane Journal of the American Chemical Society. 108: 248-256. |
0.312 |
|
| 1985 |
Stephens PJ. Theory of vibrational circular dichroism Journal of Physical Chemistry. 89: 748-752. DOI: 10.1021/J100251A006 |
0.402 |
|
| 1983 |
Browett WR, Fucaloro AF, Morgan TV, Stephens PJ. Magnetic circular dichroism determination of zero-field splitting in chloro(meso-tetraphenylporphinato)iron(III) Journal of the American Chemical Society. 105: 1868-1872. DOI: 10.1021/Ja00345A032 |
0.326 |
|
| 1982 |
Schlosser DW, Devlin F, Jalkanen K, Stephens PJ. Vibrational circular dichroism of matrix-isolated molecules Chemical Physics Letters. 88: 286-291. DOI: 10.1016/0009-2614(82)87089-9 |
0.396 |
|
| 1981 |
Dooley DM, Dawson JH, Stephens PJ, Gray HB. Spectroscopic studies of ascorbate oxidase. Electronic structure of the blue copper sites. Biochemistry. 20: 2024-8. PMID 7225370 DOI: 10.1021/Bi00510A044 |
0.467 |
|
| 1981 |
Stephens PJ, McKenna CE, McKenna MC, Nguyen HT, Devlin F. Circular dichroism and magnetic circular dichroism of reduced molybdenum-iron protein of Azotobacter vinelandii nitrogenase. Biochemistry. 20: 2857-64. PMID 6941811 DOI: 10.1021/Bi00513A023 |
0.54 |
|
| 1980 |
Solomon EI, Hare JW, Dooley DM, Dawson JH, Stephens PJ, Gray HB. Spectroscopic studies of stellacyanin, plastocyanin, and azurin. Electronic structure of the blue copper sites Journal of the American Chemical Society. 102: 168-178. DOI: 10.1021/Ja00521A029 |
0.513 |
|
| 1979 |
Dawson JH, Dooley DM, Clark R, Stephens PJ, Gray HB. Spectroscopic studies of ceruloplasmin. Electronic structures of the copper sites Journal of the American Chemical Society. 101: 5046-5053. DOI: 10.1021/Ja00511A040 |
0.404 |
|
| 1979 |
Dooley DM, Rawlings J, Dawson JH, Stephens PJ, Andreasson L, Malmstrom BG, Gray HB. Spectroscopic studies of Rhus vernicifera and Polyporus versicolor laccase. Electronic structures of the copper sites Journal of the American Chemical Society. 101: 5038-5046. DOI: 10.1021/Ja00511A039 |
0.404 |
|
| 1979 |
Keiderling TA, Stephens PJ. Vibrational circular dichroism of spirononadiene. Fixed partial charge calculations Journal of the American Chemical Society. 101: 1396-1400. DOI: 10.1002/Chin.197926057 |
0.565 |
|
| 1978 |
Stephens PJ, Thomson AJ, Dunn JB, Keiderling TA, Rawlings J, Rao KK, Hall DO. Circular dichroism and magnetic circular dichroism of iron-sulfur proteins. Biochemistry. 17: 4770-8. PMID 728385 DOI: 10.1021/Bi00615A026 |
0.519 |
|
| 1978 |
Stephens PJ, Thomson AJ, Keiderling TA, Rawlings J, Rao KK, Hall DO. Cluster characterization in iron-sulfur proteins by magnetic circular dichroism. Proceedings of the National Academy of Sciences of the United States of America. 75: 5273-5. PMID 281679 DOI: 10.1073/Pnas.75.11.5273 |
0.517 |
|
| 1978 |
Keiderling TA, Stephens PJ. Vibrational circular dichroism of dimethyl tartrate. A coupled oscillator Cheminform. 9. DOI: 10.1002/Chin.197810051 |
0.534 |
|
| 1977 |
Rawlings J, Stephens PJ, Nafie LA, Kamen MD. Near-infrared magnetic circular dichroism of cytochrome c'. Biochemistry. 16: 1725-9. PMID 192272 DOI: 10.1021/Bi00627A032 |
0.553 |
|
| 1977 |
Keiderling TA, Stephens PJ. Vibrational circular dichroism of dimethyl tartrate. A coupled oscillator [10] Journal of the American Chemical Society. 99: 8061-8062. DOI: 10.1021/Ja00466A053 |
0.534 |
|
| 1976 |
Solomon EI, Rawlings J, McMillin DR, Stephens PJ, Gray HB. Infrared and visible circular dichroism and magnetic circular dichroism studies on cobalt (II)-substituted blue copper proteins. Journal of the American Chemical Society. 98: 8046-8. PMID 993516 DOI: 10.1021/Ja00441A028 |
0.535 |
|
| 1976 |
Nafie LA, Keiderling TA, Stephens PJ. Vibrational circular dichroism Journal of the American Chemical Society. 98: 2715-2723. DOI: 10.1021/Ja00426A007 |
0.57 |
|
| 1976 |
Keiderling TA, Stephens PJ. Vibrational circular dichroism of overtone and combination bands Chemical Physics Letters. 41: 46-48. DOI: 10.1016/0009-2614(76)85243-8 |
0.563 |
|
| 1976 |
NAFIE LA, KEIDERLING TA, STEPHENS PJ. ChemInform Abstract: VIBRATIONAL CIRCULAR DICHROISM Chemischer Informationsdienst. 7: no-no. DOI: 10.1002/chin.197630061 |
0.523 |
|
| 1975 |
Nafie LA, Cheng JC, Stephens PJ. Vibrational circular dichroism of 2,2,2-trifluoro-1-phenylethanol Journal of the American Chemical Society. 97: 3842-3843. DOI: 10.1021/Ja00846A061 |
0.379 |
|
| 1975 |
Keiderling TA, Stephens PJ, Piepho SB, Slater JL, Schatz PN. Infrared absorption and magnetic circular dichroism of Cs2ZrCl6:Ir4+ Chemical Physics. 11: 343-348. DOI: 10.1016/0301-0104(75)80053-X |
0.576 |
|
| 1975 |
Allen SD, Mason MG, Schnepp O, Stephens PJ. The magnetic circular dichroism spectrum of benzene and toluene and the magnetic moment of the 1E1u state Chemical Physics Letters. 30: 140-142. DOI: 10.1016/0009-2614(75)85517-5 |
0.347 |
|
| 1974 |
Stephens PJ. Magnetic Circular Dichroism Annual Review of Physical Chemistry. 25: 201-232. DOI: 10.1146/Annurev.Pc.25.100174.001221 |
0.341 |
|
| 1974 |
Mann AJ, Stephens PJ. Magnetic circular dichroism of impurities in solids: MgO:Co Physical Review B. 9: 863-874. DOI: 10.1103/Physrevb.9.863 |
0.35 |
|
| 1974 |
Brith M, Schnepp O, Stephens P. Magnetic circular dichroism spectra of the halogen molecules, I2, Br2 and Cl2. Resolution of overlapping O+u (3II) and 1II bands Chemical Physics Letters. 26: 549-552. DOI: 10.1016/0009-2614(74)80412-4 |
0.324 |
|
| 1973 |
Cheng JC, Osborne GA, Stephens PJ, Eaton WA. Infrared magnetic circular dichroism in the study of metalloproteins [7] Nature. 241: 193-194. DOI: 10.1038/241193A0 |
0.307 |
|
| 1972 |
Bird BD, Osborne GA, Stephens PJ. Magnetic circular dichroism of impurities in solids: Vibrationally induced dd transitions in MgO: Ni Physical Review B. 5: 1800-1812. DOI: 10.1103/Physrevb.5.1800 |
0.369 |
|
| 1972 |
Osborne GA, Stephens PJ. Magnetic circular dichroism of impurities in solids: Allowed electronic transitions and the LiF F center The Journal of Chemical Physics. 56: 609-618. DOI: 10.1063/1.1676912 |
0.322 |
|
| 1971 |
Stephens PJ, Mowery RL, Schatz PN. Moment analysis of magnetic circular dichroism: diamagnetic molecular solutions The Journal of Chemical Physics. 55: 224-231. DOI: 10.1063/1.1675512 |
0.348 |
|
| 1971 |
Osborne GA, Bird BD, Stephens PJ, Duffield JJ, Abu-Shumays A. Magnetic circular dichroism of the LiF F center Solid State Communications. 9: 33-36. DOI: 10.1016/0038-1098(71)90047-0 |
0.308 |
|
| 1970 |
Stephens PJ. Theory of magnetic circular dichroism The Journal of Chemical Physics. 52: 3489-3516. DOI: 10.1063/1.1673514 |
0.361 |
|
| 1968 |
Henning GN, McCaffery AJ, Schatz PN, Stephens PJ. Magnetic Circular Dichroism of Charge‐Transfer Transitions: Low‐Spin d5 Hexahalide Complexes Journal of Chemical Physics. 48: 5656-5661. DOI: 10.1063/1.1668652 |
0.309 |
|
| 1968 |
Stephens PJ, Schatz PN, Ritchie AB, McCaffery AJ. Magnetic circular dichroism of benzene, triphenylene, and coronene The Journal of Chemical Physics. 48: 132-138. DOI: 10.1063/1.1664458 |
0.367 |
|
| 1966 |
Stephens PJ, Suëtaak W, Schatz PN. Magneto-optical rotatory dispersion of porphyrins and phthalocyanines The Journal of Chemical Physics. 44: 4592-4602. PMID 5944085 DOI: 10.1063/1.1726677 |
0.363 |
|
| 1966 |
Schatz PN, McCaffery AJ, Suëtaka W, Henning GN, Ritchie AB, Stephens PJ. Faraday Effect of Charge‐Transfer Transitions in Fe(CN)63−, MnO4−, and CrO42− The Journal of Chemical Physics. 45: 722-734. DOI: 10.1063/1.1727633 |
0.328 |
|
| 1964 |
Buckingham AD, Stephens PJ. The stark effect in molecules with strong nuclear quadrupole coupling Molecular Physics. 7: 481-491. DOI: 10.1080/00268976300101271 |
0.309 |
|
| 1964 |
Buckingham AD, Stephens PJ. Proton chemical shifts in the nuclear magnetic resonance spectra of transition-metal hydrides: Square-planar platinum(II) complexes Journal of the Chemical Society (Resumed). 4578-4582. |
0.468 |
|
| 1964 |
Buckingham AD, Stephens PJ. Proton chemical shifts in the nuclear magnetic resonance spectra of transition-metal hydrides: octahedral complexes Journal of the Chemical Society (Resumed). 2740-2746. |
0.494 |
|
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