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Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism.
- Published in:
- Angewandte Chemie, 2016, v. 128, n. 38, p. 11675, doi. 10.1002/ange.201606001
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- Article
Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 38, p. 11503, doi. 10.1002/anie.201606001
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- Article
The aqueous Raman optical activity spectra of 4( R)-hydroxyproline: theory and experiment.
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- Journal of Raman Spectroscopy, 2010, v. 41, n. 10, p. 1200, doi. 10.1002/jrs.2572
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- Article
Differences in Two-Photon and One-Photon Absorption Profiles Induced by Vibronic Coupling: The Case of Dioxaborine Heterocyclic Dye.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3392, doi. 10.1002/cphc.201100500
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- Article
Coupled-Cluster Calculations of Vibrational Raman Optical Activity Spectra.
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- ChemPhysChem, 2011, v. 12, n. 17, p. 3442, doi. 10.1002/cphc.201100547
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- Article
Can Raman Optical Activity Separate Axial from Local Chirality? A Theoretical Study of Helical Deca-Alanine.
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- ChemPhysChem, 2006, v. 7, n. 10, p. 2189, doi. 10.1002/cphc.200600391
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- Article
Absolute Configuration of C76 from Optical Rotatory Dispersion.
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- ChemPhysChem, 2005, v. 6, n. 12, p. 2535, doi. 10.1002/cphc.200500171
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- Article
A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi.
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- Angewandte Chemie, 2012, v. 124, n. 49, p. 12404, doi. 10.1002/ange.201203960
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- Article
Structure and NMR spectra of cyclophanes with unsaturated bridges (cyclophenes).
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- Magnetic Resonance in Chemistry, 2012, v. 50, n. 6, p. 449, doi. 10.1002/mrc.3821
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- Article
Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 3-5, p. 685, doi. 10.1007/s00214-011-0939-3
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- Article
An IEF-PCM study of solvent effects on the Faraday $${\mathcal{B}}$$ term of MCD.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 1-3, p. 231, doi. 10.1007/s00214-006-0235-9
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- Article
Solvent effects on optically detected magnetic resonance in triplet spin labels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2004, v. 111, n. 2-6, p. 168, doi. 10.1007/s00214-003-0532-5
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- Article
Efficient Calculation of ROA Tensors with Analytical Gradients and Fragmentation.
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- Chirality, 2012, v. 24, n. 12, p. 1018, doi. 10.1002/chir.22090
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- Article
Theoretical approaches to the calculation of Raman optical activity spectra.
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- Chirality, 2009, v. 21, n. 1E, p. E54, doi. 10.1002/chir.20777
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- Article
Jones and magnetoelectric birefringence of pure substances — A computational study.
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- Canadian Journal of Chemistry, 2009, v. 87, n. 10, p. 1352, doi. 10.1139/V09-087
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- Article
Darmstadtium, roentgenium, and copernicium form strong bonds with cyanide.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 1, p. n/a, doi. 10.1002/qua.25393
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- Article
FemEx-female excellence in theoretical and computational chemistry.
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- 2015
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- Editorial
The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of MethyloxiraneThis project has benefited from a generous YFF grant to K.R. (Grant No. 162746/V00) as well as through a Strategic University Program in quantum chemistry (Grant No. 154011/420). Generous support from the University of Tromsø is also acknowledged. R.Z. would like to thank Prof. Rosini for helpful discussions.
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- Angewandte Chemie, 2005, v. 117, n. 23, p. 3660, doi. 10.1002/ange.200500642
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- Article
Ab initio calculation of magnetic circular dichroism.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 3, p. 443, doi. 10.1002/wcms.1091
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- Article
Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes.
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- Journal of Physical Organic Chemistry, 2015, v. 28, n. 12, p. 723, doi. 10.1002/poc.3476
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- Article
Four-component relativistic chemical shift calculations of halogenated organic compounds.
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- Journal of Physical Organic Chemistry, 2013, v. 26, n. 8, p. 679, doi. 10.1002/poc.3157
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- Publication type:
- Article
The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of MethyloxiraneThis project has benefited from a generous YFF grant to K.R. (Grant No. 162746/V00) as well as through a Strategic University Program in quantum chemistry (Grant No. 154011/420). Generous support from the University of Tromsø is also acknowledged. R.Z. would like to thank Prof. Rosini for helpful discussions.
- Published in:
- Angewandte Chemie International Edition, 2005, v. 44, n. 23, p. 3594, doi. 10.1002/anie.200500642
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- Publication type:
- Article
Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.
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- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 326, doi. 10.1002/jcc.20343
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- Article
New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model.
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- Journal of Computational Chemistry, 2004, v. 25, n. 3, p. 375
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- Article
Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1314, doi. 10.1002/(SICI)1096-987X(199909)20:12<1314::AID-JCC12>3.0.CO;2-0
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- Article
Solvent effects on the NMR parameters of H<sub>2</sub>S and HCN.
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- Journal of Computational Chemistry, 1999, v. 20, n. 12, p. 1281, doi. 10.1002/(SICI)1096-987X(199909)20:12<1281::AID-JCC8>3.0.CO;2-C
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- Publication type:
- Article
Pyrrolo[3,2- b]pyrroles-From Unprecedented Solvatofluorochromism to Two-Photon Absorption.
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- Chemistry - A European Journal, 2015, v. 21, n. 50, p. 18364, doi. 10.1002/chem.201502762
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- Article
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 4, p. 858, doi. 10.1002/qua.22886
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- Article
Ab initio calculation of vibrational Raman optical activity.
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- International Journal of Quantum Chemistry, 2005, v. 104, n. 5, p. 816, doi. 10.1002/qua.20601
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- Publication type:
- Article
A Combined Atomic Force Microscopy and Computational Approach for the Structural Elucidation of Breitfussin A and B: Highly Modified Halogenated Dipeptides from Thuiaria breitfussi.
- Published in:
- Angewandte Chemie International Edition, 2012, v. 51, n. 49, p. 12238, doi. 10.1002/anie.201203960
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- Publication type:
- Article
A general, recursive, and open-ended response code.
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- Journal of Computational Chemistry, 2014, v. 35, n. 8, p. 622, doi. 10.1002/jcc.23533
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- Article
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model.
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- Journal of Computational Chemistry, 2014, v. 35, n. 8, p. 611, doi. 10.1002/jcc.23492
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- Article