Jeremy Rundall, Alex Finer, Terry Delaney, Richard Buckle, James Margach, John Biffen, John Fryer, Brian Walkden, Harold Hobson, Chris Ryder, John Lambert, John Bratby, Berry Ritchie, Graham Rose, James Poole, Muriel Bowen, Lesley Flemming, George Bruce, Henry Brandon, E W Hepher, John Russell, Richard Milner, Brian James, Lord Reid, R N Fryer, Robert Lindley, Philip Clarke, Wendy Hughes, John Ballantine, Norman Harris, David Blundy, Paul Eddy, Bill Glenton, Robin Marlar, Hugh Somerville, Roger Eglin, John Bonar, Peter Lennon, Lorana Sullivan, Raymond Mortimer, Boris Schapiro, David Holden, Robin Howard, Maxwell Boyd, Anthony Storr, P. J. Millin, Denis Herbstein, Robert Lacey, Peter Wilsher, Peter Cranmer, Bryan Silcock, Roger Mortimer, Malcolm Winton, Patricia Wilson, Jordan Valley, John Raymond, John Damya, Mark Cox, Brooke Shearer, Mary Conroy, Philip Ookes, Roger Taylor, Gwen Nuttall, Michael Bateman, John Bell, Patrick Rowley, Dilys Powell, Oliver Gillie, Dudley Doust, Henry Longhurst, Ivor Herbert, Peter Pringle, Michael Argy, Tony Crook, Michael Moynihan, Brian Glanville, Michael Booth, Vikram Malhotra, Graham Searjeant, Anthony Holden, R E J Dawson, Euryl Thomas, Maureen Walker, C. H. O'd. Alexander, Raymond Brooks-Ward, Atticus, Terry Preston, Asa Briggs, Allan Hall, Malcolm Crawford, M A Binks,
... to clean up its image. Richard Milner reports Iglo melts French femmes Banco Di Roma Feedex Limited ...
1973 - Gale Group | Sunday Times HA GDA
Alexanda K. Ling, Meagan Munro, Natasha Chaudhary, Conglei Li, Maribel Berrú, Brendan W. Wu, Daniel Durocher, Alberto Martín,
... in vivo CSR. A significant and heretofore undescribed Iglo population presents during CSR in Shieldin- and other DNA repair-deficient B-cells. Iglo cells are Ig-negative as a result of ... analysis shows that a large proportion of these Iglo CH12 cells have undergone CSR to IgA, however ... measured 3 days post-transfection. The percent of Iglo cells is also reported. Transfection with the empty ... complex and other NHEJ factors exhibit a permanent Iglo population upon CSR In carrying out the ex ... have reduced CSR to IgA and an increased Iglo population (Fig 3B and C). The presence of ...
Tópico(s): Transgenic Plants and Applications
2020 - Springer Nature | EMBO Reports
Christoph van Wüllen, Werner Kutzelnigg,
The MC-IGLO method for the calculation of NMR chemical shifts and magnetic susceptibilities with inclusion of electron correlation effects is presented. It is a generalization of the IGLO (individual gauge for localized orbitals) approach to multiconfiguration ... double bonds. In those cases where the conventional IGLO method (SCF-IGLO) - like all comparable methods - fails, MC-IGLO improves the results considerably, although the correlation effects ... closed-shell systems like H2O and CH4 MC-IGLO results differ little from SCF-IGLO, and to ...
Tópico(s): Molecular spectroscopy and chirality
1993 - Elsevier BV | Chemical Physics Letters
Julio C. Facelli, David M. Grant, Josef Michl,
... A new method is presented to analyze the IGLO (individual gauge for localized orbitals) bond contributions in 13 C chemical shielding. The IGLO bond contributions calculated in the molecular frame are ... procedure removes the explicit angular dependence of the IGLO bond contributions and allows a comparison of the ... with the multiple gauge origins used in the IGLO method are discussed in their relationship to the ...
Tópico(s): Advanced NMR Techniques and Applications
1987 - Wiley | International Journal of Quantum Chemistry
Andrew E. Wille, J. Plešek, Josef Holub, Bohumil Štı́br, Patrick J. Carroll, Larry G. Sneddon,
... single-crystal X-ray study and ab initio/IGLO/NMR calculations. The X-ray study confirms that ... lowest in energy among those investigated. However, the IGLO calculated 11B NMR chemical shifts for this structure ... one hydrogen between two bridging positions. Averaging the IGLO calculated chemical shift values for the borons in ...
Tópico(s): Radiopharmaceutical Chemistry and Applications
1996 - American Chemical Society | Inorganic Chemistry
G. K. Surya Prakash, Golam Rasul, George A. Olah,
... shifts of the cations were also calculated using IGLO and GIAO-MP2 methods. The IGLO calculated data show only a reasonable correlation with ... shifts, however, showed significant improvements over the SCF IGLO calculated chemical shifts. It was also found that ...
Tópico(s): Mass Spectrometry Techniques and Applications
1998 - American Chemical Society | The Journal of Physical Chemistry A
Winnie Wing Yee Lam, Karina Nielsen, Christine A. Sprigg, Ciara Kelly,
... according to the Individual, Group, Leader, and Organisation (IGLO) model. Findings suggested ways that the workplace can ... aspects. Evidence showed that certain levels of the IGLO model, such as the individual, leader, and organisational- ... on one or two specific levels of the IGLO model rather than taking a holistic approach to ... should take into account all levels of the IGLO model to fully capture the dynamics of juggling ...
Tópico(s): Intergenerational Family Dynamics and Caregiving
2022 - Taylor & Francis | Work & Stress
Julio C. Facelli, David M. Grant, Thomas D. Bouman, Aage E. Hansen,
Abstract The individual gauge for localized orbitals (IGLO) and localized orbital/local origin (LORG) methods for the calculation of chemical shieldings are compared from their theoretical and computational viewpoints. A detailed ... of fluoromethanes is given in terms of the IGLO and LORG bond contributions. The performance of both ...
Tópico(s): Lanthanide and Transition Metal Complexes
1990 - Wiley | Journal of Computational Chemistry
Werner Kutzelnigg, Ulrich Fleischer, Michael Schindler,
... problem and its solution by means of the IGLO method is explained. Various methods for the calculation of chemical shifts are compared and the IGLO method is presented in detail both as far ...
Tópico(s): Protein Structure and Dynamics
1990 - Springer Nature | NMR
... problem and its solution by means of the IGLO method is studied in detail. A formal comparison of the individual gauge for localized orbitals (IGLO) and localized orbital, localized origin (LORG) methods is ... are presented that demonstrate the practical usefulness of IGLO calculations, e.g. for the full shift tensors.
Tópico(s): Advanced Chemical Physics Studies
1989 - Elsevier BV | Journal of Molecular Structure THEOCHEM
Ulrich Meier, Christoph van Wüllen, Michael Schindler,
... on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. “Direct” in this context means ... conjunction with the Direct‐SCF package TURBOMOLE Direct IGLO (DIGLO) permits calculation of magnetic second‐order properties ...
Tópico(s): Advanced Chemical Physics Studies
1992 - Wiley | Journal of Computational Chemistry
Ulrich Fleischer, Werner Kutzelnigg,
Abstract The IGLO-method1 (IGLO stands for Individual Gauge for Localized Orbitals) is a coupled Hartree-Fock (CHF) type method for the calculation of NMR ...
Tópico(s): Organoboron and organosilicon chemistry
1993 - Taylor & Francis | Phosphorus, sulfur, and silicon and the related elements
Robert Weber, James A. Slater, E. Fragner, V. D. Glotov, H. Habrich, Ignacio Romero, Stefan Schaer,
... is explained, accompanied by information how all the IGLOS products can be accessed. Taking into consideration the upcoming GALILEO system, IGLOS can pave the way for handling data from ...
Tópico(s): Inertial Sensor and Navigation
2005 - Elsevier BV | Advances in Space Research
Jerry C. C. Chan, Steve C. F. Au‐Yeung, P.J. Wilson, Graham A. Webb,
... method using individual gauges localized orbital (SOS-DFPT-IGLO). The Co TZVP basis set employed in the ... The results obtained indicate that the SOS-DFT-IGLO method shows promise in the calculation of 59Co ...
Tópico(s): Inorganic Fluorides and Related Compounds
1996 - Elsevier BV | Journal of Molecular Structure THEOCHEM
Mehrdad Arshadi, Dan Johnels, Ulf Edlund, Carl‐Henrik Ottosson, Dieter Cremer,
... between them. In addition, the NMR/ab initio/IGLO method (based on the continuum solvent model PISA and IGLO-PISA chemical shift calculations) was used to determine ...
Tópico(s): Chemical Synthesis and Characterization
1996 - American Chemical Society | Journal of the American Chemical Society
Martin Diaz, Jojo Jaballas, Joachin Arias, Hans C. Lee, Thomas Onak,
... carborane compounds correlate very well with ab-initio/IGLO/NMR calculated values at both the DZ//3-21G and DZ//6-31G* (IGLO-NMR//Gaussian-geometry-optimized) levels of theory as ... in this study, the linear relationships δ(13C-IGLO-DZ//6-31G*) = 0.941δ(13C-exp) − 1. ...
Tópico(s): Radiopharmaceutical Chemistry and Applications
1996 - American Chemical Society | Journal of the American Chemical Society
Carl‐Henrik Ottosson, Dieter Cremer,
... PISA-HF, SCRF, and the NMR/ab initio/IGLO approach in the gas phase and in benzene ... ppm relative to that of TMS according to IGLO/[7s6p2d/5s4p1d/3s1p]//HF/6-31G(d) calculations, ... so far investigated. According to NMR/ab initio/IGLO calculations, complex 3 is characterized by a weak ...
Tópico(s): Organoboron and organosilicon chemistry
1996 - American Chemical Society | Organometallics
Thomas Heine, Michæl Bühl, Patrick W. Fowler, Gotthard Seifert,
... binding (DFTB) and individual gauge for local orbitals (IGLO) methods, are presented. This IGLO–DFTB model incorporates a correction scheme for the ... states together with one empirical scaling factor. The IGLO–DFTB chemical shifts for a large test set ...
Tópico(s): Synthesis and Properties of Aromatic Compounds
2000 - Elsevier BV | Chemical Physics Letters
G. Großmann, H. Beckmann, О. Rademacher, Kerstin Krüger, Gisela Ohms,
... nucleus. Results of individual gauge for localised orbitals (IGLO) calculations of the 31P nuclear shielding of isolated ... the principal axes in the molecular framework. The IGLO calculations indicate that the principal 3 axis for ...
Tópico(s): Magnetism in coordination complexes
1995 - Royal Society of Chemistry | Journal of the Chemical Society. Dalton transactions
... implementing both the individual gauge for localized orbitals (IGLO) and gauge including atomic orbitals (GIAO) concepts, which ... in detail. A comparison of the density functional IGLO and GIAO schemes shows that IGLO is much more efficient if one neglects the ...
Tópico(s): Lanthanide and Transition Metal Complexes
1995 - American Institute of Physics | The Journal of Chemical Physics
Martin Kaupp, Olga L. Malkina, Vladimir G. Malkin,
The performance of different DFT (UDFT-IGLO, UDFT-GIAO, SOS-DFPT-IGLO) and hybrid-DFT approaches, as well as of HF-GIAO and MP2-GIAO methods has been compared ... these terms to an equally large underestimate. DFT-IGLO results for the 3d complexes show an unexpectedly ...
Tópico(s): Inorganic Fluorides and Related Compounds
1997 - American Institute of Physics | The Journal of Chemical Physics
George A. Olah, Arwed Burrichter, Golam Rasul, and Mohammed Hachoumy, G. K. Surya Prakash,
... chemical shifts were also calculated by ab initio/IGLO/GIAO-MP2 method. Excellent agreement were found between ... tetraprotonated guanidines were also studied by ab initio/IGLO/GIAO-MP2 method.
Tópico(s): Chemical Reaction Mechanisms
1997 - American Chemical Society | Journal of the American Chemical Society
Renzo Salzmann, Martin Kaupp, Michael T. McMahon, Eric Oldfield,
... of molecular orbitals. In addition to the common IGLO procedure, these analyses also include "partial IGLO" and IGLO-Pipek-Mezey methods. The results give new insights ...
Tópico(s): Magnetism in coordination complexes
1998 - American Chemical Society | Journal of the American Chemical Society
Jiřı́ Czernek, Vladimı́r Sklenář,
... using CPHF-GIAO, DFT-GIAO, and SOS-DFPT-IGLO methods. Both ab initio optimized and experimentally derived ... obtained with an average rmsd for SOS-DFPT-IGLO, DFT-GIAO, and CPHF-GIAO calculations of 5. ... overall performance was found with the SOS-DFPT-IGLO technique.
Tópico(s): Molecular Spectroscopy and Structure
1999 - American Chemical Society | The Journal of Physical Chemistry A
Adam E. A. Fouda, Nicholas A. Besley,
... values of much larger basis sets, with the IGLO basis sets performing particularly well. Calculations for the ... highly dependent on the basis set, but the IGLO-II, IGLO-III and pcSseg-2 basis sets provide a ...
Tópico(s): Advanced Chemical Physics Studies
2017 - Springer Science+Business Media | Theoretical Chemistry Accounts
Jiří Fukal, Ondřej Páv, Miloš Buděšı́nský, Jakub Šebera, Vladimı́r Sychrovský,
... HF methods, and the 6-31+G(d), Iglo-n (n = II, III), cc-pVnZ (n = D, ... 31P) NMR shift calculated employing the MD/B3LYP/Iglo-III/PCM method differed from the experiment by ... DEP and cDEP calculated employing the MD/B3LYP/Iglo-III(DSO,PSO,SD)/cc-PV5Z(FC)/PCM ...
Tópico(s): Luminescence Properties of Advanced Materials
2017 - Royal Society of Chemistry | Physical Chemistry Chemical Physics
Davide Giusino, Marco De Angelis, Greta Mazzetti, Marit Christensen, Siw Tone Innstrand, Ilaria Rita Faiulo, Rita Chiesa,
... R) model and the Individual-Group-Leader-Organization (IGLO) framework to investigate the pandemic’s impact on ... related job demands and resources were found at IGLO levels. Individual-level demands included emotional load, while ... Conclusions/Application to Practice: Integrating JD-R and IGLO proved feasible, as job demands and resources could ...
Tópico(s): Resilience and Mental Health
2021 - SAGE Publishing | Workplace Health & Safety
J. Hahn, U. Drexler, S. Oimann, G. Großmann, Gisela Ohms, Kerstin Krüger,
... anisotropic shielding tensors are compared with results of IGLO calculations. From a comparison of the experimental values ... shielding tensor in the molecular framework obtained from IGLO calculations and the experimentally determined [sgrave]ii values, ... contributions of localized molecular orbitals (LMO) available from IGLO calculations have also been inspected Principal axis 3, ...
Tópico(s): Organophosphorus compounds synthesis
1996 - Taylor & Francis | Phosphorus, sulfur, and silicon and the related elements
Julio C. Facelli, Anita M. Orendt, David M. Grant, Josef Michl,
... have been performed in several compounds using the IGLO (individual gauge for localized orbitals) method. The results ...
Tópico(s): Enzyme Structure and Function
1984 - Elsevier BV | Chemical Physics Letters
Michæl Bühl, Paul von Ragué Schleyer,
... bestimmte Struktur liefert eine ausgezeichnete Übereinstimmung zwischen berechneten (IGLO) und experimentellen 11 B‐NMR‐chemischen Verschiebungen. Wahrscheinlich ...
Tópico(s): Advanced NMR Techniques and Applications
1990 - Wiley | Angewandte Chemie