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Journal Articles

⁵⁷Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study

Jacques K. Desmarais, Wenli Bi, Jiyong Zhao, Michael Y. Hu, Esen Alp, John S. Tse

J. Chem. Phys. 154, 214104 (2021)

https://doi.org/10.1063/5.0048141

Published: June 2021

View articletitled, 57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study

Includes: Supplementary data

Journal Articles

Complex structure and Mössbauer effect observed in the course of phase transitions in PbZr_0.72Sn_0.28O₃ single crystal

Irena Jankowska-Sumara, Mariola Kądziołka-Gaweł, Maria Podgórna, Andrzej Majchrowski, Krystian Roleder

J. Chem. Phys. 153, 224202 (2020)

https://doi.org/10.1063/5.0032957

Published: December 2020

View articletitled, Complex structure and Mössbauer effect observed in the course of phase transitions in PbZr0.72Sn0.28O3 single crystal

Journal Articles

⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Dipayan Datta, Masaaki Saitow, Barbara Sandhöfer, Frank Neese

J. Chem. Phys. 153, 204101 (2020)

https://doi.org/10.1063/5.0022215

Published: November 2020

View articletitled, 57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

Includes: Supplementary data

Journal Articles

New direct method for evaluating recoilless f-factors of two iron-sites in Fe-bearing compounds using Mössbauer spectrometry

C. A. Barrero, K. E. García

J. Chem. Phys. 139, 034703 (2013)

https://doi.org/10.1063/1.4813282

Published: July 2013

View articletitled, New direct method for evaluating recoilless f-factors of two iron-sites in Fe-bearing compounds using Mössbauer spectrometry

Journal Articles

Basis set representation of the electron density at an atomic nucleus

Remigius Mastalerz, Per-Olof Widmark, Björn Olof Roos, Roland Lindh, Markus Reiher

J. Chem. Phys. 133, 144111 (2010)

https://doi.org/10.1063/1.3491239

Published: October 2010

View articletitled, Basis set representation of the electron density at an atomic nucleus

Journal Articles

Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study

Minori Abe, Tatsuya Suzuki, Yasuhiko Fujii, Masahiko Hada, Kimihiko Hirao

J. Chem. Phys. 133, 044309 (2010)

https://doi.org/10.1063/1.3463797

Published: July 2010

View articletitled, Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study

Includes: Supplementary data

Journal Articles

Calibration of S 119 n isomer shift using ab initio wave function methods

Reshmi Kurian, Michael Filatov

J. Chem. Phys. 130, 124121 (2009)

https://doi.org/10.1063/1.3094259

Published: March 2009

View articletitled, Calibration of S 119 n isomer shift using ab initio wave function methods

Journal Articles

Calibration of the isomer shift for the 77.34 keV transition in A 197 u using the full-potential linearized augmented plane-wave method

U. D. Wdowik, K. Ruebenbauer

J. Chem. Phys. 129, 104504 (2008)

https://doi.org/10.1063/1.2973558

Published: September 2008

View articletitled, Calibration of the isomer shift for the 77.34 keV transition in A 197 u using the full-potential linearized augmented plane-wave method

Journal Articles

On the calculation of Mössbauer isomer shift

Michael Filatov

J. Chem. Phys. 127, 084101 (2007)

https://doi.org/10.1063/1.2761879

Published: August 2007

View articletitled, On the calculation of Mössbauer isomer shift

Journal Articles

Comparison of ab initio and density functional calculations of electric field gradients: The Fe 57 nuclear quadrupole moment from Mössbauer data

Peter Schwerdtfeger, Tilo Söhnel, Markus Pernpointner, Jon K. Laerdahl, Friedrich E. Wagner

J. Chem. Phys. 115, 5913–5924 (2001)

https://doi.org/10.1063/1.1398095

Published: October 2001

View articletitled, Comparison of ab initio and density functional calculations of electric field gradients: The Fe 57 nuclear quadrupole moment from Mössbauer data

Journal Articles

Lattice dynamics and hyperfine interactions of C₆₀Fe(CO)₄

R. H. Herber, E. Bauminger, I. Felner

J. Chem. Phys. 104, 7–10 (1996)

https://doi.org/10.1063/1.470869

Published: January 1996

View articletitled, Lattice dynamics and hyperfine interactions of C60Fe(CO)4

Journal Articles

Electronic structure determination and dynamical properties of iron (II)‐guanosine‐5′‐monophosphate complex via mossbauer and magnetic susceptibility measurements

J. R. Alabart, V. Moreno, A. Labarta, J. Tejada, E. Molins

J. Chem. Phys. 92, 6131–6139 (1990)

https://doi.org/10.1063/1.458336

Published: May 1990

View articletitled, Electronic structure determination and dynamical properties of iron (II)‐guanosine‐5′‐monophosphate complex via mossbauer and magnetic susceptibility measurements

Journal Articles

Theoretical study of the interaction of Fe, Fe⁺, and FeCO with Ar

M. Braga, A. L. Almeida, C. A. Taft, B. L. Hammond, W. A. Lester, Jr.

J. Chem. Phys. 89, 4867–4870 (1988)

https://doi.org/10.1063/1.455682

Published: October 1988

View articletitled, Theoretical study of the interaction of Fe, Fe+, and FeCO with Ar

Journal Articles

Ab initio RHF and CASSCF studies on Fe–O bond in high‐valent iron‐oxo‐porphyrins

Shigeyoshi Yamamoto, Junji Teraoka, Hiroshi Kashiwagi

J. Chem. Phys. 88, 303–312 (1988)

https://doi.org/10.1063/1.454655

Published: January 1988

View articletitled, Ab initio RHF and CASSCF studies on Fe–O bond in high‐valent iron‐oxo‐porphyrins

Journal Articles

Electronic structure of the MoFe₃S₄(SH)³⁻₆ ion: A broken‐symmetry metal–sulfur cluster

Michael Cook, Martin Karplus

J. Chem. Phys. 83, 6344–6366 (1985)

https://doi.org/10.1063/1.449584

Published: December 1985

View articletitled, Electronic structure of the MoFe3S4(SH)3−6 ion: A broken‐symmetry metal–sulfur cluster

Journal Articles

Mössbauer spectroscopy studies of selected conducting polypyrroles

A. Proń, Z. Kucharski, C. Budrowski, M. Zagórska, S. Krichene, J. Suwalski, G. Dehe, S. Lefrant

J. Chem. Phys. 83, 5923–5927 (1985)

https://doi.org/10.1063/1.449624

Published: December 1985

View articletitled, Mössbauer spectroscopy studies of selected conducting polypyrroles

Journal Articles

Iron sulfur and iron molybdenum sulfur compounds: Comparison of molecular orbital calculations and spin‐Hamiltonian analysis of Mössbauer spectra

A. X. Trautwein, E. Bill, R. Bläs, S. Lauer, H. Winkler, A. Kostikas

J. Chem. Phys. 82, 3584–3593 (1985)

https://doi.org/10.1063/1.448916

Published: April 1985

View articletitled, Iron sulfur and iron molybdenum sulfur compounds: Comparison of molecular orbital calculations and spin‐Hamiltonian analysis of Mössbauer spectra

Journal Articles

On the photofragmentation of Fe(CO)₅. II. Molecular orbital studies of Fe(CO)_n, 1≥n≥5

Diana Guenzburger, Elisa Baggio‐Saitovitch, Marco A. De Paoli, Henrique Manela

J. Chem. Phys. 80, 735–744 (1984)

https://doi.org/10.1063/1.446780

Published: January 1984

View articletitled, On the photofragmentation of Fe(CO)5. II. Molecular orbital studies of Fe(CO)n, 1≥n≥5

Journal Articles

EXAFS and Mössbauer studies of iron neutralized Nafion ionomers

H. K. Pan, D. J. Yarusso, G. S. Knapp, M. Pineri, A. Meagher, J. M. D. Coey, S. L. Cooper

J. Chem. Phys. 79, 4736–4745 (1983)

https://doi.org/10.1063/1.445616

Published: November 1983

View articletitled, EXAFS and Mössbauer studies of iron neutralized Nafion ionomers

Journal Articles

Ab initio MO studies of electronic states and Mössbauer spectra of high‐, intermediate‐, and low‐spin Fe(II)‐porphyrin complexes

Shigeru Obara, Hiroshi Kashiwagi

J. Chem. Phys. 77, 3155–3165 (1982)

https://doi.org/10.1063/1.444239

Published: September 1982

View articletitled, Ab initio MO studies of electronic states and Mössbauer spectra of high‐, intermediate‐, and low‐spin Fe(II)‐porphyrin complexes

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⁵⁷Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study

Complex structure and Mössbauer effect observed in the course of phase transitions in PbZr_0.72Sn_0.28O₃ single crystal

⁵⁷Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

New direct method for evaluating recoilless f-factors of two iron-sites in Fe-bearing compounds using Mössbauer spectrometry

Basis set representation of the electron density at an atomic nucleus

Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study

Calibration of S 119 n isomer shift using ab initio wave function methods

Calibration of the isomer shift for the 77.34 keV transition in A 197 u using the full-potential linearized augmented plane-wave method

On the calculation of Mössbauer isomer shift

Comparison of ab initio and density functional calculations of electric field gradients: The Fe 57 nuclear quadrupole moment from Mössbauer data

Lattice dynamics and hyperfine interactions of C₆₀Fe(CO)₄

Electronic structure determination and dynamical properties of iron (II)‐guanosine‐5′‐monophosphate complex via mossbauer and magnetic susceptibility measurements

Theoretical study of the interaction of Fe, Fe⁺, and FeCO with Ar

Ab initio RHF and CASSCF studies on Fe–O bond in high‐valent iron‐oxo‐porphyrins

Electronic structure of the MoFe₃S₄(SH)³⁻₆ ion: A broken‐symmetry metal–sulfur cluster

Mössbauer spectroscopy studies of selected conducting polypyrroles

Iron sulfur and iron molybdenum sulfur compounds: Comparison of molecular orbital calculations and spin‐Hamiltonian analysis of Mössbauer spectra

On the photofragmentation of Fe(CO)₅. II. Molecular orbital studies of Fe(CO)_n, 1≥n≥5

EXAFS and Mössbauer studies of iron neutralized Nafion ionomers

Ab initio MO studies of electronic states and Mössbauer spectra of high‐, intermediate‐, and low‐spin Fe(II)‐porphyrin complexes

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