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 | 788* | 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 | 676 | 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 | 642 | 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 | 525 | 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 | 404 | 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 | 368 | 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 | 257 | 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 | 248 | 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 | 227 | 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 | 225 | 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 | 201 | 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 | 183 | 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 | 177 | 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 | 165 | 2010 |
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 | 154 | 2008 |
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 | 151 | 2017 |
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 | 150 | 2011 |
Electronic structure and spectrum of UO22+ and UO2Cl42− K Pierloot, E van Besien The Journal of chemical physics 123 (20), 2005 | 141 | 2005 |
Theoretical study of the electronic spectrum of plastocyanin K Pierloot, JOA De Kerpel, U Ryde, BO Roos Journal of the American Chemical Society 119 (1), 218-226, 1997 | 134 | 1997 |