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| Title | Published in | Access level | OA Policy | Year | Views | Downloads | |
|---|---|---|---|---|---|---|---|
| Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes | The journal of physical chemistry. A |  | 2024 | 18 | 0 | ||
| Exceptionally Stable Dimers and Trimers of Au25 Clusters Linked with a Bidentate Dithiol: Synthesis, Structure and Chirality Study | Angewandte Chemie |  | 2023 | 99 | 48 | ||
| Complex-as-Ligand Strategy as a Tool for the Design of a Binuclear Nonsymmetrical Chromium(III) Assembly: Near-Infrared Double Emission and Intramolecular Energy Transfer | Inorganic chemistry | | 2022 | 280 | 0 | ||
| Intramolecular Charge‐Transfer Dynamics in Benzodifuran‐Based Triads | Helvetica Chimica Acta | | 2021 | 741 | 121 | ||
| Thiolato Protected Copper Sulfide Cluster with the Tentative Composition Cu74S15(2-PET)45 | Inorganic Chemistry | | 2020 | 342 | 1 | ||
| Ligand exchange reactions on the chiral Au38 cluster: CD modulation caused by the modification of the ligand shell composition | Nanoscale | | 2020 | 372 | 170 | ||
| Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I) | Journal of Physical Chemistry. A | | 2020 | 365 | 0 | ||
| Quantitative Assessment of B−B−B, B−Hb−B, and B−Ht Bonds: From BH3 to B12H122− | ChemPhysChem | | 2019 | 305 | 0 | ||
| Theoretical Study of Halogenated B12H(n)X(12-n)2- (X = F, Cl, Br) | Journal of Physical Chemistry. A | | 2019 | 290 | 65 | ||
| Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species | ACS Omega | | 2019 | 521 | 367 | ||
| Correlating Boron-Hydrogen Stretching Frequencies with Boron-Hydrogen Bond Lengths in Closoboranes: An Approach Using DFT Calculations | Helvetica Chimica Acta | | 2018 | 341 | 0 | ||
| Ultrafast transient IR spectroscopy and DFT calculations of ruthenium(II) polypyridyl complexes | Chemical science | | 2017 | 761 | 253 | ||
| A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes | Journal of the American Chemical Society | | 2017 | 711 | 0 | ||
| Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10− and CB11H12− | International Journal of Hydrogen Energy | | 2017 | 608 | 2 | ||
| Halide Free M(BH4)2 (M = Sr, Ba, and Eu) Synthesis, Structure, and Decomposition | Inorganic chemistry | | 2016 | 731 | 0 | ||
| A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122- | International journal of hydrogen energy | | 2016 | 718 | 1 | ||
| Dynamic Jahn–Teller Effect in the Metastable High-Spin State of Solvated [Fe(terpy)2]2+ | Journal of physical chemistry. C | | 2015 | 876 | 0 | ||
| Pd2Au36(SR)24 cluster: structure studies | Nanoscale | | 2015 | 748 | 1 | ||
| Mapping the Ultrafast Changes of Continuous Shape Measures in Photoexcited Spin Crossover Complexes without Long-Range Order | Journal of physical chemistry. C | | 2015 | 759 | 0 | ||
| On the role of ligand-field states for the photophysical properties of ruthenium(II) polypyridyl complexes | Coordination chemistry reviews | | 2015 | 876 | 0 | ||
| Quantitative Spectra–Structure Relations for Borohydrides | Journal of physical chemistry. C | | 2015 | 822 | 0 | ||
| Probing the Anisotropic Distortion of Photoexcited Spin Crossover Complexes with Picosecond X-ray Absorption Spectroscopy | Journal of physical chemistry. C | | 2014 | 867 | 0 | ||
| Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach | PCCP. Physical chemistry chemical physics | | 2014 | 781 | 0 | ||
| Tetrathiafulvalene-s-tetrazine: versatile platform for donor–acceptor systems and multifunctional ligands | RSC advances | | 2013 | 788 | 0 | ||
| Vibrational spectra and structure of borohydrides | Journal of alloys and compounds | | 2013 | 804 | 0 | ||
| A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+ | Dalton transactions | | 2013 | 905 | 0 | ||
| Experimental Evidence of Ultrafast Quenching of the 3MLCT Luminescence in Ruthenium(II) Tris-bipyridyl Complexes via a 3dd State | Journal of the American Chemical Society | | 2013 | 802 | 0 | ||
| Tetrathiafulvalene-Benzothiadiazoles as Redox-Tunable Donor-Acceptor Systems: Synthesis and Photophysical Study | Chemistry | | 2013 | 794 | 0 | ||
| Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective | Current inorganic chemistry | | 2013 | 689 | 3 | ||
| Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes | PCCP. Physical chemistry chemical physics | | 2013 | 815 | 0 | ||
| Crystal structure solution of an elusive polymorph of Dibenzylsquaramide | Powder diffraction | | 2013 | 764 | 0 | ||
| Bimetallic Borohydrides in the System M(BH4)2–KBH4 (M = Mg, Mn): On the Structural Diversity | Journal of physical chemistry. C | | 2012 | 1,022 | 0 | ||
| Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co) | Journal of chemical theory and computation | | 2012 | 771 | 0 | ||
| Crystal Chemistry in the Barium Fluoride Chloride System | Crystal growth & design | | 2012 | 873 | 0 | ||
| Photophysics of the galvinoxyl free radical revisited | PCCP. Physical chemistry chemical physics | | 2012 | 898 | 521 | ||
| Photoinduced Symmetry-Breaking Charge Separation: The Direction of the Charge Transfer | Angewandte Chemie | | 2011 | 900 | 720 | ||
| Structural and vibrational properties of Ca2FeH6 and Sr2RuH6 | Journal of physics and chemistry of solids | | 2011 | 768 | 0 | ||
| A novel ruthenium(ii) complex for two-photon absorption-based optical power limiting in the near-IR range | PCCP. Physical chemistry chemical physics | | 2011 | 665 | 1 | ||
| Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(II) Complex: A MLCT Pathway in Crystalline Solids | Journal of physical chemistry. C | | 2010 | 880 | 0 | ||
| Ab initio static and molecular dynamics study of the absorption spectra of the 4-styrylpyridine photoswitch in its cis and trans forms | PCCP. Physical chemistry chemical physics | | 2010 | 751 | 0 | ||
| Ionic layered BaFCl and Ba1−xSrxFCl compounds: Physical- and chemical-pressure effects | Physical review. B, Condensed matter and materials physics | | 2010 | 859 | 0 | ||
| Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New Structure | Chemistry | | 2010 | 890 | 0 | ||
| Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States | The journal of physical chemistry letters | | 2010 | 780 | 0 | ||
| Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled Chiroporphyrin | Inorganic chemistry | | 2009 | 791 | 396 | ||
| Spin-transition in nearly cubic site in [FeII(L)3][PF6]2 | Hyperfine interactions | | 2009 | 809 | 342 | ||
| Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2'-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex | Journal of chemical theory and computation | | 2009 | 902 | 865 | ||
| 3MLCT excited states in Ru(II) complexes: Reactivity and related two-photon absorption applications in the near-infrared spectral range | Comptes Rendus Chimie | | 2008 | 872 | 547 | ||
| Spin-crossover in cobalt(II) imine complexes | Coordination chemistry reviews | | 2007 | 999 | 1,243 | ||
| First-principles study of the pressure dependence of the structural and vibrational properties of the ternary metal hydride Ca2RuH6 | Physical review. B, Condensed matter and materials physics | | 2007 | 897 | 627 | ||
| Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state | ChemPhysChem | | 2007 | 741 | 384 | ||
| Investigation of the Influence of Solute-Solvent Interactions on the Vibrational Energy Relaxation Dynamics of Large Molecules in Liquids | The journal of physical chemistry. A | | 2007 | 827 | 538 | ||
| Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes | Journal of the American Chemical Society | 2006 | 657 | 0 | |||
| Photoswitching of the Dielectric Constant of the Spin-Crossover Complex [Fe(L)(CN)2]H2O | Angewandte Chemie. International edition in English | | 2006 | 794 | 847 | ||
| Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule | Coordination chemistry reviews | | 2006 | 844 | 1,028 | ||
| Ab initio calculations of external-field shifts of the 661-nm quadrupolar clock transition in neutral Ag atoms | Physical Review. A | | 2006 | 573 | 414 | ||
| Density-functional theory investigation of the geometric, energetic and optical properties of the cobalt(II)tris(2,2'-bipyridine) complex in the high-spin and in the Jahn-Teller active low-spin state | Journal of chemical theory and computation | | 2006 | 791 | 534 | ||
| Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex | ChemPhysChem | | 2005 | 940 | 925 | ||
| Reactivity of Copper(I) Complexes with Tripodal Ligands towards O2: Structures of a Precursor [L3CuI(NCCH3)](BF4), L3 = Tris(3-isopropyl-4,5-trimethylenepyrazolyl)methane and of its Oxidation Product [L3CuII(-OH)2CuIIL3](BF4)2 with Strong Antiferromagnetic Spin-Spin Coupling | Zeitschrift für anorganische und allgemeine Chemie | | 2005 | 734 | 565 | ||
| Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ | The Journal of chemical physics | | 2005 | 958 | 637 | ||
| Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ | The Journal of chemical physics | | 2004 | 912 | 833 | ||
| Investigation of the Reduced High-Potential Iron-Sulfur Protein from Chromatium vinosum and Relevant Model Compounds: A Unified Picture of the Electronic Structure of [Fe4S4]2+ Systems through Magnetic and Optical Studies | Inorganic chemistry | 2003 | 776 | 0 | |||
| Magnetostructural correlations and spin model of (VO)2P2O7 | Physical review. B, Condensed matter and materials physics | | 2001 | 722 | 373 | ||
| Magnetic Susceptibility Tensor and Heme Contact Shifts Determinations in the Rhodobacter capsulatus Ferricytochrome c': NMR and Magnetic Susceptibility Studies | Journal of the American Chemical Society | 2001 | 722 | 0 | |||
| Theoretical analysis of the vanadyl pyrophosphate (VO)2P2O7 31P NMR spectra | Chemical physics letters | | 2000 | 728 | 396 | ||
| Unusual Contact Shifts and Magnetic Tensor Orientation in Rhodobacter capsulatus Ferrocytochrome c': NMR, Magnetic Susceptibility, and EPR Studies | Journal of the American Chemical Society | 1999 | 659 | 0 | |||
| Paramagnetism of Tetranuclear Complexes between TCNX Ligands (TCNE, TCNQ, TCNB) and Four Pentaammineruthenium or Dicarbonyl(pentamethylcyclopentadienyl)manganese Fragments | Inorganic chemistry | 1997 | 707 | 0 | |||
| Redox behavior of the iron-sulfur cluster [Fe4Cp4S5][PF6]2 in protic organic solvents and aqueous micellar solutions | Inorganica Chimica Acta | 1994 | 633 | 0 |
