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Assessment of higher-order spin-orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistitc two- and four-component methods
Názov Assessment of higher-order spin-orbit effects on electronic g-tensors of d1 transition-metal complexes by relativistitc two- and four-component methods Autor Hrobárik Peter SAVANOCH - Ústav anorganickej chémie SAV Spoluautori Repiský Michal SAVANOCH - Ústav anorganickej chémie SAV Komorovský Stanislav 1982 SAVANOCH - Ústav anorganickej chémie SAV ORCID Hrobáriková Veronika Kaupp Martin Zdroj.dok. Theoretical Chemistry Accounts. Vol. 129, no 3-5 (2011), p. 715-725 Jazyk dok. eng - angličtina Druh dok. rozpis článkov z periodík (rbx) Ohlasy AQUINO, Fredy - GOVIND, Niranjan - AUTSCHBACH, Jochen. Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, vol.7, no.10, 3278. AUTSCHBACH, Jochen. Perspective: Relativistic effects. In JOURNAL OF CHEMICAL PHYSICS, 2012, vol.136, no.15. PRITCHARD, Ben - AUTSCHBACH, Jochen. Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand-Metal Bonding. In INORGANIC CHEMISTRY, 2012, vol.51, no.15, 8340. VERMA, Prakash - AUTSCHBACH, Jochen. Relativistic Density Functional Calculations of Hyperfine Coupling with Variational versus Perturbational Treatment of Spin-Orbit Coupling. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 4, pp. 1932. VERMA, Prakash - AUTSCHBACH, Jochen. Variational versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2013, vol. 9, no. 2, pp. 1052. PIETRZYK, Piotr - PODOLSKA, Katarzyna - SOJKA, Zbigniew - GILBERT, BC - CHECHIK - MURPHY, DM. Molecular interpretation of EPR parameters computational spectroscopy approaches. In ELECTRON PARAMAGNETIC RESONANCE, VOL 23. ISSN 1464-4622, 2013, vol. 23, no., pp. 264. VAD, Mads S. - PEDERSEN, Morten N. - NORAGER, Anette - JENSEN, Hans Jorgen Aa. Correlated four-component EPR g-tensors for doublet molecules. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2013, vol. 138, no. 21, pp. AUTSCHBACH, Jochen. Relativistic calculations of magnetic resonance parameters: background and some recent developments. In PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. ISSN 1364-503X, 2014, vol. 372, no. 2011, pp. GENDRON, Frederic - PAEZ-HERNANDEZ, Dayan - NOTTER, FrancoisPaul - PRITCHARD, Ben - BOLVIN, Helene - AUTSCHBACH, Jochen. Magnetic Properties and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models. In CHEMISTRY-A EUROPEAN JOURNAL. ISSN 0947-6539, 2014, vol. 20, no. 26, pp. 7994-8011. AUTSCHBACH, Jochen - GOVIND, Niranjan - ATTA-FYNN, Raymond - BYLASKA, Eric J. - WEARE, John W. - DE JONG, Wibe A. Computational Tools for Predictive Modeling of Properties in Complex Actinide Systems. In COMPUTATIONAL METHODS IN LANTHANIDE AND ACTINIDE CHEMISTRY, 2015, vol., no., pp. 299-342. DOONAN, Christian J. - GOURLAY, Craig - NIELSEN, David J. - NG, Victor W. L. - SMITH, Paul D. - EVANS, David J. - GEORGE, Graham N. - WHITE, Jonathan M. - YOUNG, Charles G. d(1) Oxosulfido-Mo(V) Compounds: First Isolation and Unambiguous Characterization of an Extended Series. In INORGANIC CHEMISTRY. ISSN 0020-1669, 2015, vol. 54, no. 13, pp. 6386-6396. TRAN NGUYEN LAN - CHALUPSKY, Jakub - YANAI, Takeshi. Molecular g-tensors from analytical response theory and quasi-degenerate perturbation theory in the framework of complete active space self-consistent field method. In MOLECULAR PHYSICS. ISSN 0026-8976, 2015, vol. 113, no. 13-14, pp. 1750-1767. CHERRY, Peter J. - MALKIN, Vladimir G. - MALKINA, Olga L. - ASHER, James R. Energy anisotropy as a function of the direction of spin magnetization for a doublet system. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2016, vol. 145, no. 17, pp. YOUNG, Charles G. Chemical systems modeling the d(1) Mo(V) states of molybdenum enzymes. In JOURNAL OF INORGANIC BIOCHEMISTRY. ISSN 0162-0134, 2016, vol. 162, no., pp. 238-252. GRIMALDI, Stephane - BIASO, Frederic - BURLAT, Benedicte - GUIGLIARELI, Bruno. Electron Paramagnetic Resonance Studies of Molybdenum Enzymes. In MOLYBDENUM AND TUNGSTEN ENZYMES: SPECTROSCOPIC AND THEORETICAL INVESTIGATIONS, 2017, vol. 7, no., pp. 68-120. SINGH, Saurabh Kumar - ATANASOV, Mihail - NEESE, Frank. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 9, pp. 4662-4677. FERNANDEZ, Estefania - MORENO-GONZALEZ, Marta - MOLINER, Manuel - BLASCO, Teresa - BORONAT, Mercedes - CORMA, Avelino. Modeling of EPR Parameters for Cu(II): Application to the Selective Reduction of NOx Catalyzed by Cu-Zeolites. In TOPICS IN CATALYSIS. ISSN 1022-5528, 2018, vol. 61, no. 9-11, pp. 810-832. SUN, Qiming - ZHANG, Xing - BANERJEE, Samragni - BAO, Peng - BARBRY, Marc - BLUNT, Nick S. - BOGDANOV, Nikolay A. - BOOTH, George H. - CHEN, Jia - CUI, Zhi-Hao - ERIKSEN, Janus Juul - GAO, Yang - GUO, Sheng - HERMANN, Jan - HERMES, Matthew R. - KOH, Kevin - KOVAL, Peter - LEHTOLA, Susi - LI, Zhendong - LIU, Junzi - MARDIROSSIAN, Narbe - MCCLAIN, James D. - MOTTA, Mario - MUSSARD, Bastien - PHAM, Hung Q. - PULKIN, Artem - PURWANTO, Wirawan - ROBINSON, Paul J. - RONCA, Enrico - SAYFUTYAROVA, Elvira - SCHEURER, Maximilian - SCHURKUS, Henry F. - SMITH, James E. T. - SUN, Chong - SUN, Shi-Ning - UPADHYAY, Shiv - WAGNER, Lucas K. - WANG, Xiao - WHITE, Alec - WHITFIELD, James Daniel - WILLIAMSON, Mark J. - WOUTERS, Sebastian - YANG, Jun - YU, Jason M. - ZHU, Tianyu - BERKELBACH, Timothy C. - SHARMA, Sandeep - SOKOLOV, Alexander - CHAN, Garnet Kin-Lic. Recent developments in the PySCF program package. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 2, pp. Dostupné na: https://doi.org/10.1063/5.0006074. MARTIN, Inocencio - MARTIN, Leo - DAS, Anwesha - GROOTVELD, Martin - RADU, Valentin - MATHERC, Melissa L. - WILSON, Philippe B. Electron Spin Resonance for the Detection of Paramagnetic Species: From Fundamentals to Computational Methods for Simulation and Interpretation. In COMPUTATIONAL TECHNIQUES FOR ANALYTICAL CHEMISTRY AND BIOANALYSIS, 2021, vol. 20, no., pp. 335-361. DANIEL, C. Density functional theories and coordination chemistry. In Comprehensive Coordination Chemistry III, 2021-07-21, 1-9, pp. 256-275. Dostupné na: https://doi.org/10.1016/B978-0-12-409547-2.14828-0. Kategória ADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných Kategória (od 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Typ výstupu článok Rok vykazovania 2011 Registrované v WOS WOS Registrované v SCOPUS DOI 10.1007/s00214-011-0951-7 
článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2011 2010 2.903 Q2 1.320 Q1
Počet záznamov: 1