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2010
Mark Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
Boström, Jonas ^LU ; Delcey, Mickael ^LU ; Aquilante, Francesco ; Serrano-Andres, Luis ; Pedersen, Thomas Bondo and Lindh, Roland ^LU (2010) In Journal of Chemical Theory and Computation 6(3). p.747-754
- Contribution to journal › Article
Mark Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions
Reis Teixeira, Andre Azevedo ; Lund, Mikael ^LU and Barroso da Silva, Fernando Luis (2010) In Journal of Chemical Theory and Computation 6(10). p.3259-3266
- Contribution to journal › Article
Mark Ligand affinities estimated by quantum chemical calculations
Söderhjelm, Pär ^LU ; Kongsted, Jacob ^LU and Ryde, Ulf ^LU (2010) In Journal of Chemical Theory and Computation 6(5). p.1726-1737
- Contribution to journal › Article
2009
Mark Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde
De Vico, Luca ^LU and Lindh, Roland ^LU (2009) In Journal of Chemical Theory and Computation 5(1). p.186-191
- Contribution to journal › Article
Mark Protein Influence on Electronic Spectra Modeled by Multipoles and Polarizabilities
Söderhjelm, Pär ^LU ; Husberg, Charlotte ; Strambi, Angela ; Olivucci, Massimo and Ryde, Ulf ^LU (2009) In Journal of Chemical Theory and Computation 5(3). p.649-658
- Contribution to journal › Article
Mark Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
Boström, Jonas ^LU ; Aquilante, Francesco ^LU ; Bondo Pedersen, Thomas and Lindh, Roland ^LU (2009) In Journal of Chemical Theory and Computation 5(6). p.1545-1553
- Contribution to journal › Article
2008
Mark Transition-state docking of flunitrazepam and progesterone in cytochrome P450
Rydberg, Patrik ^LU ; Hansen, Sine Myrup ; Kongsted, Jacob ^LU ; Norrby, Per-Ola ; Olsen, Lars and Ryde, Ulf ^LU (2008) In Journal of Chemical Theory and Computation 4(4). p.673-681
- Contribution to journal › Article
Mark Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
Aquilante, Francesco ^LU ; Malmqvist, Per-Åke ^LU ; Pedersen, Thomas ^LU ; Ghosh, Abhik and Roos, Björn ^LU (2008) In Journal of Chemical Theory and Computation 4(5). p.694-702
- Contribution to journal › Article
Mark Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids: Implementation and applications
Swerts, Ben ; Chibotaru, Liviu F. ; Lindh, Roland ^LU ; Seijo, Luis ; Barandiaran, Zoila ; Clima, Sergiu ; Pierloot, Kristin and Hendrickx, Marc F. A. (2008) In Journal of Chemical Theory and Computation 4(4). p.586-594
- Contribution to journal › Article
Mark Sulfoxide, sulfur, and nitrogen oxidation and dealkylation by cytochrome P450
Rydberg, Patrik ; Ryde, Ulf ^LU and Olsen, Lars (2008) In Journal of Chemical Theory and Computation 4(8). p.1369-1377
- Contribution to journal › Article

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