| 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 | 867* | 2019 |
| Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr K Pierloot, B Dumez, PO Widmark, BO Roos Theoretica chimica acta 90, 87-114, 1995 | 683 | 1995 |
| Multiconfigurational perturbation theory: Applications in electronic spectroscopy BO Roos, K Andersson, MP Fulscher, PA Malmqvist, L Serrano Andres, ... Advances in Chemical Physics 93, 219-331, 1996 | 645 | 1996 |
| The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems PÅ Malmqvist, K Pierloot, ARM Shahi, CJ Cramer, L Gagliardi The Journal of chemical physics 128 (20), 2008 | 544 | 2008 |
| The active site of low-temperature methane hydroxylation in iron-containing zeolites BER Snyder, P Vanelderen, ML Bols, SD Hallaert, LH Böttger, L Ungur, ... Nature 536 (7616), 317-321, 2016 | 434 | 2016 |
| 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 | 410 | 2020 |
| Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations M Radon, K Pierloot The Journal of Physical Chemistry A 112 (46), 11824-11832, 2008 | 261 | 2008 |
| The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes∗ K Pierloot Molecular physics 101 (13), 2083-2094, 2003 | 254 | 2003 |
| Relative energy of the high-(T2g5) and low-(A1g1) spin states of [Fe (H2O) 6] 2+,[Fe (NH3) 6] 2+, and [Fe (bpy) 3] 2+: CASPT2 versus density functional theory K Pierloot, S Vancoillie The Journal of chemical physics 125 (12), 2006 | 231 | 2006 |
| Applications of level shift corrected perturbation theory in electronic spectroscopy BO Roos, K Andersson, MP Fülscher, L Serrano-Andrés, K Pierloot, ... Journal of Molecular Structure: THEOCHEM 388, 257-276, 1996 | 230 | 1996 |
| Multiconfigurational second-order perturbation theory restricted active space (RASPT2) method for electronic excited states: a benchmark study V Sauri, L Serrano-Andrés, ARM Shahi, L Gagliardi, S Vancoillie, ... Journal of chemical theory and computation 7 (1), 153-168, 2011 | 205 | 2011 |
| The cupric geometry of blue copper proteins is not strained U Ryde, MHM Olsson, K Pierloot, BO Roos Journal of molecular biology 261 (4), 586-596, 1996 | 193 | 1996 |
| Relation between the structure and spectroscopic properties of blue copper proteins K Pierloot, JOA De Kerpel, U Ryde, MHM Olsson, BO Roos Journal of the American Chemical Society 120 (50), 13156-13166, 1998 | 184 | 1998 |
| Electronic Structure of Selected {FeNO}7 Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study M Radon, E Broclawik, K Pierloot The Journal of Physical Chemistry B 114 (3), 1518-1528, 2010 | 180 | 2010 |
| Performance of CASPT2 and DFT for relative spin-state energetics of heme models S Vancoillie, H Zhao, M Radon, K Pierloot Journal of chemical theory and computation 6 (2), 576-582, 2010 | 169 | 2010 |
| 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 | 156 | 2017 |
| Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe (L)(NHS4)]: CASPT2 versus density functional theory K Pierloot, S Vancoillie The Journal of chemical physics 128 (3), 2008 | 155 | 2008 |
| Multiconfigurational second-order perturbation theory restricted active space (RASPT2) studies on mononuclear first-row transition-metal systems S Vancoillie, H Zhao, VT Tran, MFA Hendrickx, K Pierloot Journal of Chemical Theory and Computation 7 (12), 3961-3977, 2011 | 152 | 2011 |
| Electronic structure and spectrum of UO22+ and UO2Cl42− K Pierloot, E van Besien The Journal of chemical physics 123 (20), 2005 | 143 | 2005 |
| 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 | 139 | 2018 |
Quan PhungNagoya universityAdresse e-mail validée de chem.nagoya-u.ac.jp