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Page 1
The DIRAC code for relativistic molecular calculations.
Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, Jacob CR, Knecht S, Laerdahl JK, Vidal ML, Nayak MK, Olejniczak M, Olsen JMH, Pernpointner M, Senjean B, Shee A, Sunaga A, van Stralen JNP. Saue T, et al. Among authors: van stralen jnp. J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844. J Chem Phys. 2020. PMID: 32486677
C-X Bond Activation by Palladium: Steric Shielding versus Steric Attraction.
Hansen T, Sun X, Dalla Tiezza M, van Zeist WJ, van Stralen JNP, Geerke DP, Wolters LP, Poater J, Hamlin TA, Bickelhaupt FM. Hansen T, et al. Among authors: van stralen jnp. Chemistry. 2022 Aug 4;28(44):e202201093. doi: 10.1002/chem.202201093. Epub 2022 Jun 16. Chemistry. 2022. PMID: 35420229 Free PMC article.
Nuclear electric quadrupole moment of gold.
Belpassi L, Tarantelli F, Sgamellotti A, Quiney HM, van Stralen JN, Visscher L. Belpassi L, et al. Among authors: van stralen jn. J Chem Phys. 2007 Feb 14;126(6):064314. doi: 10.1063/1.2436881. J Chem Phys. 2007. PMID: 17313222
A new ab initio ground-state dipole moment surface for the water molecule.
Lodi L, Tolchenov RN, Tennyson J, Lynas-Gray AE, Shirin SV, Zobov NF, Polyansky OL, Császár AG, van Stralen JN, Visscher L. Lodi L, et al. Among authors: van stralen jn. J Chem Phys. 2008 Jan 28;128(4):044304. doi: 10.1063/1.2817606. J Chem Phys. 2008. PMID: 18247946 Free article.
Hypervalent carbon atom: "freezing" the S(N)2 transition state.
Pierrefixe SC, van Stralen SJ, van Stralen JN, Fonseca Guerra C, Bickelhaupt FM. Pierrefixe SC, et al. Among authors: van stralen jn. Angew Chem Int Ed Engl. 2009;48(35):6469-71. doi: 10.1002/anie.200902125. Angew Chem Int Ed Engl. 2009. PMID: 19623591 No abstract available.