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2018
Mark A correlation-hole approach to the electric double layer with counter-ions only
Palaia, Ivan ; Trulsson, Martin ^LU ; Šamaj, Ladislav and Trizac, Emmanuel (2018) In Molecular Physics 116(21-22). p.3134-3146
- Contribution to journal › Article
2012
Mark The binatural orbitals of electronic transitions
Malmqvist, Per-Åke ^LU and Veryazov, Valera ^LU (2012) In Molecular Physics 110(19-20). p.2455-2464
- Contribution to journal › Article
Mark Direct ab initio dynamics study of rate constants and kinetic isotope effects for C-2(A(3)Pi(u)) + CH3OH reaction
Huo, Rui-Ping ; Zhang, Xiang ; Huang, Xu-Ri ; Li, Jilai ^LU and Sun, Chia-Chung (2012) In Molecular Physics 110(18). p.2205-2217
- Contribution to journal › Article
2011
Mark Anisotropic electric fluctuations in polar liquids under spherical confinement
Stenhammar, Joakim ^LU ; Linse, Per ^LU and Karlström, Gunnar ^LU (2011) 8th Liblice Conference on the Statistical Mechanics of LIquids 109(1). p.11-20
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
2010
Mark Temperature-controlled kinetics of the growth and relaxation of alcohol clusters in an argon matrix
Pogorelov, Valeriy ; Doroshenko, Iryna ; Uvdal, Per ^LU ; Balevicius, Vytautas and Sablinskas, Valdas (2010) In Molecular Physics 108(17). p.2165-2170
- Contribution to journal › Article
2009
Mark Electronic structure and chemical bonding in the ground states of Tc-2 and Re-2
Borin, Antonio Carlos ; Gobbo, Joao Paulo and Roos, Björn ^LU (2009) In Molecular Physics 107(8-12). p.1035-1040
- Contribution to journal › Article
2008
Mark Theoretical pressure and dielectric second virial coefficients of CO-Ar
Lopez Cacheiro, Javier ; Fernandez, Berta ; Rizzo, Antonio ; Jansik, Branislav and Pedersen, Thomas ^LU (2008) In Molecular Physics 106(7). p.881-892
- Contribution to journal › Article
2006
Mark A theoretical study of the solvent shift to the n -> pi* transition in formaldehyde with an effective discrete quantum chemical solvent model including non-electrostatic perturbation
Öhrn, Anders ^LU and Karlström, Gunnar ^LU (2006) In Molecular Physics 104(19). p.3087-3099
- Contribution to journal › Article
Mark Characterization of the conical intersection of the visual pigment rhodopsin at the CASPT2//CASSCF/AMBER level of theory
Coto, PB ; Sinicropi, A ; De Vico, Luca ^LU ; Ferre, N and Olivucci, M (2006) In Molecular Physics 104(5-7). p.983-991
- Contribution to journal › Article
Mark A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
Tsuchiya, Takashi ^LU and Roos, Björn ^LU (2006) In Molecular Physics 104(5-7). p.1123-1131
- Contribution to journal › Article

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