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Akira Imamura: a scientific memoir (1950–2011) JOURNAL ARTICLE published December 2011 in Theoretical Chemistry Accounts |
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DFT/TDDFT investigation on the structural and optical properties of Au13L clusters JOURNAL ARTICLE published April 2020 in Theoretical Chemistry Accounts |
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A computational study of the radical–radical reaction of O(3P) + C2H5 with comparisons to gas-phase kinetics and crossed-beam experiments JOURNAL ARTICLE published May 2011 in Theoretical Chemistry Accounts |
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Density-matrix functional theory of strongly correlated fermions on lattice models and minimal-basis Hamiltonians JOURNAL ARTICLE published January 2014 in Theoretical Chemistry Accounts |
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Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method JOURNAL ARTICLE published July 2014 in Theoretical Chemistry Accounts |
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Molecular properties of molecules between electrodes JOURNAL ARTICLE published March 2004 in Theoretical Chemistry Accounts |
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A new equation of state for real gases developed into the framework of Bader’s Theory JOURNAL ARTICLE published July 2018 in Theoretical Chemistry Accounts |
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Polynuclear Li12F13 − anion as a steric shielding agent with respect to selected metal ions JOURNAL ARTICLE published September 2016 in Theoretical Chemistry Accounts Research funded by Polish Ministry of Science and Higher Education (DS 530-8375-D499-16,BMN/538-8375-B025-15,BMN/538-8375-B025-16) |
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Group VB transition metal oxide clusters M4O n −/0 (M = Nb, Ta; n = 8–11): structural evolution and chemical bonding JOURNAL ARTICLE published March 2014 in Theoretical Chemistry Accounts |
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Nuclear magnetic resonance parameters in Zn2, Cd2 and Hg2 dimers: relativistic calculations JOURNAL ARTICLE published March 2021 in Theoretical Chemistry Accounts Research funded by Narodowe Centrum Nauki (DEC-2014/15/B/ST4/05039) |
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Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde JOURNAL ARTICLE published November 2010 in Theoretical Chemistry Accounts |
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From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule JOURNAL ARTICLE published May 2017 in Theoretical Chemistry Accounts Research funded by CSIR-INDIA (09/135(0673)/2012-EMR-I) |
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Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctions JOURNAL ARTICLE published October 2011 in Theoretical Chemistry Accounts |
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Implicit infinite lattice summations for real space ab initio correlation methods JOURNAL ARTICLE published October 2005 in Theoretical Chemistry Accounts |
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Preface JOURNAL ARTICLE published March 2020 in Theoretical Chemistry Accounts |
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NO oxidation catalyzed by Ir4-based nanoclusters: the role of alloying on the catalytic activity JOURNAL ARTICLE published October 2017 in Theoretical Chemistry Accounts |
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The mechanisms of excited states in enzymes JOURNAL ARTICLE published March 2010 in Theoretical Chemistry Accounts |
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Fluorination of benzene with disubstituted N-fluoropyridinium salts in acetonitrile solution: a DFT study JOURNAL ARTICLE published February 2019 in Theoretical Chemistry Accounts Research funded by National Natural Science Foundation of China (51337002,50977019) |
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Mean residence time by hierarchical clustering analysis JOURNAL ARTICLE published April 2016 in Theoretical Chemistry Accounts |
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Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2) JOURNAL ARTICLE published May 2017 in Theoretical Chemistry Accounts Research funded by National Natural Science Foundation of China (21103224,21603052) |