| Quantitative assessment of tetrel bonding utilizing vibrational spectroscopy D Sethio, V Oliveira, E Kraka Molecules 23 (11), 2763, 2018 | 87 | 2018 |
| From strong to weak NF bonds: on the design of a new class of fluorinating agents D Setiawan, D Sethio, D Cremer, E Kraka Physical Chemistry Chemical Physics 20 (37), 23913-23927, 2018 | 49 | 2018 |
| New insights into Fe–H and Fe–H bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study MZ Makoś, M Freindorf, D Sethio, E Kraka Theoretical Chemistry Accounts 138 (6), 76, 2019 | 39 | 2019 |
| Quantitative Assessment of B-B-B, B-Hb-B, and B-Ht Bonds: From BH3 to B12H12^2- D Sethio, LML Daku, H Hagemann, E Kraka ChemPhysChem 20, 1967-1977, 2019 | 36 | 2019 |
| In situ measure of intrinsic bond strength in crystalline structures: Local vibrational mode theory for periodic systems Y Tao, W Zou, D Sethio, N Verma, Y Qiu, C Tian, D Cremer, E Kraka Journal of Chemical Theory and Computation 15 (3), 1761-1776, 2019 | 35 | 2019 |
| 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− D Sethio, LML Daku, H Hagemann International Journal of Hydrogen Energy 41 (16), 6814-6824, 2016 | 34 | 2016 |
| New mechanistic insights into the Claisen rearrangement of chorismate–a Unified Reaction Valley Approach study M Freindorf, Y Tao, D Sethio, D Cremer, E Kraka Molecular Physics 117 (9-12), 1172-1192, 2019 | 27 | 2019 |
| Dual functional high donor electrolytes for lithium–sulfur batteries under lithium nitrate free and lean electrolyte conditions A Elabd, J Kim, D Sethio, S Kang, T Kang, JW Choi, A Coskun ACS Energy Letters 7 (8), 2459-2468, 2022 | 23 | 2022 |
| Quantitative assessment of intramolecular hydrogen bonds in neutral histidine SF Yannacone, D Sethio, E Kraka Theoretical Chemistry Accounts 139 (7), 125, 2020 | 23 | 2020 |
| Theoretical study of B12HnF (12− n) 2− species M Sharma, D Sethio, V D'Anna, H Hagemann International Journal of Hydrogen Energy 40 (37), 12721-12726, 2015 | 20 | 2015 |
| Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts D Sethio, G Raggi, R Lindh, M Erdélyi Journal of Chemical Theory and Computation 16, 7690-7701, 2020 | 18 | 2020 |
| Isotope Exchange Reactions in Ca(BH4)2 M Sharma, D Sethio, V D’Anna, JC Fallas, P Schouwink, R Černý, ... The Journal of Physical Chemistry C 119 (1), 29-32, 2015 | 18 | 2015 |
| Local vibrational mode analysis of ion–solvent and solvent–solvent interactions for hydrated Ca2+ clusters AAA Delgado, D Sethio, I Munar, V Aviyente, E Kraka The Journal of Chemical Physics 153 (22), 2020 | 17 | 2020 |
| Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg (B3H8) 2, CB9H10− and CB11H12− D Sethio, LML Daku, H Hagemann international journal of hydrogen energy 42 (35), 22496-22501, 2017 | 17 | 2017 |
| Mechanosynthesis of a Coamorphous Formulation of Creatine with Citric Acid and Humidity-Mediated Transformation into a Cocrystal KB Pekar, JB Lefton, CA McConville, J Burleson, D Sethio, E Kraka, ... Crystal Growth & Design 21, 1297-1306, 2021 | 16 | 2021 |
| Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD (T) JBL Martins, RP Quintino, JRS Politi, D Sethio, R Gargano, E Kraka Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 239, 118540, 2020 | 16 | 2020 |
| Theoretical Study of Halogenated B12HnX(12–n)2– (X = F, Cl, Br) M Sharma, D Sethio, LM Lawson Daku, H Hagemann The Journal of Physical Chemistry A 123 (9), 1807-1813, 2019 | 15 | 2019 |
| Halogen bond activation in gold catalysis HF Jónsson, D Sethio, J Wolf, SM Huber, A Fiksdahl, M Erdelyi ACS Catalysis 12 (12), 7210-7220, 2022 | 13 | 2022 |
| Accurate Computational Thermodynamics Using Anharmonic Density Functional Theory Calculations: The Case Study of B–H Species R Maillard, D Sethio, H Hagemann, LM Lawson Daku ACS omega 4 (5), 8786-8794, 2019 | 11 | 2019 |
| Do 2-coordinate iodine (I) and silver (I) complexes form Nucleophilic Iodonium Interactions (NIIs) in solution? S Wilcox, D Sethio, JS Ward, A Frontera, R Lindh, K Rissanen, M Erdelyi Chemical Communications 58, 4977-4980, 2022 | 8 | 2022 |
Mate ErdelyiProfessor, Uppsala University確認したメール アドレス: kemi.uu.se
