| OpenMolcas: From source code to insight I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ... Journal of chemical theory and computation 15 (11), 5925-5964, 2019 | 746 | 2019 |
| Modern quantum chemistry with [Open] Molcas F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ... The Journal of chemical physics 152 (21), 2020 | 342 | 2020 |
| Spin state energetics in first-row transition metal complexes: Contribution of (3s3p) correlation and its description by second-order perturbation theory K Pierloot, QM Phung, A Domingo Journal of chemical theory and computation 13 (2), 537-553, 2017 | 147 | 2017 |
| Toward highly accurate spin state energetics in first-row transition metal complexes: a combined CASPT2/CC approach QM Phung, M Feldt, JN Harvey, K Pierloot Journal of chemical theory and computation 14 (5), 2446-2455, 2018 | 122 | 2018 |
| Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study QM Phung, S Wouters, K Pierloot Journal of Chemical Theory and Computation, 2016 | 113 | 2016 |
| The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ... Journal of Chemical Theory and Computation 19 (20), 6933-6991, 2023 | 69 | 2023 |
| Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase MG Delcey, K Pierloot, QM Phung, S Vancoillie, R Lindh, U Ryde Physical Chemistry Chemical Physics 16 (17), 7927-7938, 2014 | 67 | 2014 |
| Limits of coupled-cluster calculations for non-heme iron complexes M Feldt, QM Phung, K Pierloot, RA Mata, JN Harvey Journal of chemical theory and computation 15 (2), 922-937, 2019 | 63 | 2019 |
| A multiconfigurational perturbation theory and density functional theory study on the heterolytic dissociation enthalpy of first-row metallocenes QM Phung, S Vancoillie, K Pierloot Journal of Chemical Theory and Computation 8 (3), 883-892, 2012 | 54 | 2012 |
| Atomic layer deposition of ruthenium thin films from (ethylbenzyl)(1-ethyl-1, 4-cyclohexadienyl) Ru: Process characteristics, surface chemistry, and film properties M Popovici, B Groven, K Marcoen¶, QM Phung, S Dutta, J Swerts, ... Chemistry of Materials 29 (11), 4654-4666, 2017 | 53 | 2017 |
| Spin state energetics and oxyl character of Mn-oxo porphyrins by multiconfigurational ab initio calculations: implications on reactivity SA Venturinelli Jannuzzi, QM Phung, A Domingo, ALB Formiga, K Pierloot Inorganic chemistry 55 (11), 5168-5179, 2016 | 48 | 2016 |
| H 2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods G Dong, QM Phung, SD Hallaert, K Pierloot, U Ryde Physical Chemistry Chemical Physics 19 (16), 10590-10601, 2017 | 47 | 2017 |
| Ab initio calculations for spin-gaps of non-heme iron complexes QM Phung, C Martin-Fernandez, JN Harvey, M Feldt Journal of chemical theory and computation 15 (8), 4297-4304, 2019 | 35 | 2019 |
| Low-lying electromeric states in chloro-ligated iron (IV)-oxo porphyrin as a model for compound I, studied with second-order perturbation theory based on density matrix … QM Phung, K Pierloot Journal of Chemical Theory and Computation 15 (5), 3033-3043, 2019 | 33 | 2019 |
| The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy QM Phung, K Pierloot Physical Chemistry Chemical Physics 20 (25), 17009-17019, 2018 | 30 | 2018 |
| Atomic layer deposition of ruthenium on ruthenium surfaces: A theoretical study QM Phung, G Pourtois, J Swerts, K Pierloot, A Delabie The Journal of Physical Chemistry C 119 (12), 6592-6603, 2015 | 27 | 2015 |
| Reaction mechanism of [NiFe] hydrogenase studied by computational methods G Dong, QM Phung, K Pierloot, U Ryde Inorganic chemistry 57 (24), 15289-15298, 2018 | 25 | 2018 |
| Dinuclear Iron (II) Spin‐Crossover Compounds: A Theoretical Study QM Phung, A Domingo, K Pierloot Chemistry–A European Journal 24 (20), 5183-5190, 2018 | 25 | 2018 |
| Switching the spin-crossover phenomenon by ligand design on imidazole–diazineiron (II) complexes N Bibi, EGR de Arruda, A Domingo, AA Oliveira, C Galuppo, QM Phung, ... Inorganic chemistry 57 (23), 14603-14616, 2018 | 20 | 2018 |
| Combination of a Voronoi-type complex absorbing potential with the XMS-CASPT2 method and pilot applications QM Phung, Y Komori, T Yanai, T Sommerfeld, M Ehara Journal of Chemical Theory and Computation 16 (4), 2606-2616, 2020 | 18 | 2020 |
