Delcey MG - Search Results

1

Communication: theoretical prediction of the structure and spectroscopic properties of the X̃ and Ã states of hydroxymethyl peroxy (HOCH2OO) radical.

Delcey MG, Lindh R, Linguerri R, Hochlaf M, Francisco JS. Delcey MG, et al. J Chem Phys. 2013 Jan 14;138(2):021105. doi: 10.1063/1.4775782. J Chem Phys. 2013. PMID: 23320661

2

Parallelization of a multiconfigurational perturbation theory.

Vancoillie S, Delcey MG, Lindh R, Vysotskiy V, Malmqvist PÅ, Veryazov V. Vancoillie S, et al. Among authors: delcey mg. J Comput Chem. 2013 Aug 15;34(22):1937-48. doi: 10.1002/jcc.23342. Epub 2013 Jun 7. J Comput Chem. 2013. PMID: 23749386

3

Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase.

Delcey MG, Pierloot K, Phung QM, Vancoillie S, Lindh R, Ryde U. Delcey MG, et al. Phys Chem Chem Phys. 2014 May 7;16(17):7927-38. doi: 10.1039/c4cp00253a. Phys Chem Chem Phys. 2014. PMID: 24647807

4

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex.

Delcey MG, Freitag L, Pedersen TB, Aquilante F, Lindh R, González L. Delcey MG, et al. J Chem Phys. 2014 May 7;140(17):174103. doi: 10.1063/1.4873349. J Chem Phys. 2014. PMID: 24811621

5

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states.

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M. Pinjari RV, et al. Among authors: delcey mg. J Chem Phys. 2014 Sep 28;141(12):124116. doi: 10.1063/1.4896373. J Chem Phys. 2014. PMID: 25273421

6

Erratum: "Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states" [J. Chem. Phys. 141, 124116 (2014)].

Pinjari RV, Delcey MG, Guo M, Odelius M, Lundberg M. Pinjari RV, et al. Among authors: delcey mg. J Chem Phys. 2015 Feb 14;142(6):069901. doi: 10.1063/1.4908043. J Chem Phys. 2015. PMID: 25681943 No abstract available.

7

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.

Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Pedersen TB, Lindh R, Reiher M, González L. Freitag L, et al. Among authors: delcey mg. Phys Chem Chem Phys. 2015 Jun 14;17(22):14383-92. doi: 10.1039/c4cp05278a. Epub 2015 Mar 13. Phys Chem Chem Phys. 2015. PMID: 25767830 Free PMC article.

8

Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex.

Freitag L, Knecht S, Keller SF, Delcey MG, Aquilante F, Pedersen TB, Lindh R, Reiher M, Gonzalez L. Freitag L, et al. Among authors: delcey mg. Phys Chem Chem Phys. 2015 May 28;17(20):13769. doi: 10.1039/c5cp90073e. Phys Chem Chem Phys. 2015. PMID: 25933248 Free PMC article.

9

Analytical gradients of the state-average complete active space self-consistent field method with density fitting.

Delcey MG, Pedersen TB, Aquilante F, Lindh R. Delcey MG, et al. J Chem Phys. 2015 Jul 28;143(4):044110. doi: 10.1063/1.4927228. J Chem Phys. 2015. PMID: 26233110

10

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.

Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, Ma D, Malmqvist PÅ, Müller T, Nenov A, Olivucci M, Pedersen TB, Peng D, Plasser F, Pritchard B, Reiher M, Rivalta I, Schapiro I, Segarra-Martí J, Stenrup M, Truhlar DG, Ungur L, Valentini A, Vancoillie S, Veryazov V, Vysotskiy VP, Weingart O, Zapata F, Lindh R. Aquilante F, et al. Among authors: delcey mg. J Comput Chem. 2016 Feb 15;37(5):506-41. doi: 10.1002/jcc.24221. Epub 2015 Nov 12. J Comput Chem. 2016. PMID: 26561362

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