Kungl. Tekniska Högskolan Royal Institute of Technology
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List of PhD theses

PhD theses from our group can be found on this page: >> link to list of PhD theses >>

List of publications

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The publications are currently ordered by title, yearwise. Click on the publication title to get more information about it.

1. An algorithm for the efficient evaluation of two-electron repulsion integrals over contracted Gaussian-type basis functions
Jaime Axel Rosal Sandberg and Zilvinas Rinkevicius
J. Chem. Phys. 137, 234105 (2012) DOI: 10.1063/1.4769730
2. Location of Trapped Hole on Rutile-TiO2(110) Surface and Its Role in Water Oxidation
Y.F. Ji, B. Wang and Y. Luo ,
J. Phys. Chem. C, 116 (2012) 7863		 
3. Computer Simulations of Aqua Metal Ions for Accurate Reproduction of Hydration Free Energies and Structures
X. Li, Y. Tu, H. Tian and H. Ågren
J. Chem. Phys. 132, 104505 (2010) DOI: 10.1063/1.3352567
4. Modulation of Iridium(III) Phosphorescence via Photochromic Ligands: A Density Functional Theory Study
X. Li, Q. Zhang, Y. Tu, H. Ågren and H. Tian
Phys. Chem. Chem. Phys., 12 (2010) 13730–13736 DOI: 10.1039/c0cp00564a
5. On the Mechanism of Protein Adsorption onto Hydroxylated and Nonhydroxylated TiO2 Surfaces
Y. Kang, X. Li, Y. Tu, Q. Wang and H. Ågren
J. Phys. Chem. C, 114 (2010) 14496–14502. DOI: 10.1021/jp1037156
6. An efficient first-principles approach for electronic structures calculations of nanomaterials
B. Gao, J. Jiang, K. Liu, Z. Wu, W. Lu and Y. Luo
J. Comput. Chem. 29 (2008) 434		 
7. Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification
E.H. Rubensson and S. Zahedi
J. Chem. Phys. 128, 176101 (2008) DOI: 10.1063/1.2913072
8. Density matrix purification with rigorous error control
E.H. Rubensson, E. Rudberg and P. Sałek
J. Chem. Phys. 128, 074106 (2008) DOI: 10.1063/1.2826343
9. Hartree-Fock calculations with linearly scaling memory usage
E. Rudberg, E.H. Rubensson and P. Sałek
J. Chem. Phys. 128, 184106 (2008) DOI: 10.1063/1.2918357
10. Recursive inverse factorization
E.H. Rubensson, N. Bock, E. Holmström and A.M.N. Niklasson
J. Chem. Phys. 128, 104105 (2008) DOI: 10.1063/1.2884921
11. Rotations of occupied invariant subspaces in self-consistent field calculations
E.H. Rubensson, E. Rudberg and P. Sałek
J. Math. Phys. 49, 032103 (2008) DOI: 10.1063/1.2884588
12. Truncation of small matrix elements based on the Euclidean norm for blocked data structures
E.H. Rubensson, E. Rudberg and P. Sałek
J. Comput. Chem., Volume 30 Issue 6, Pages 974 - 977 (2008) DOI: 10.1002/jcc.21120
13. Variational and robust density fitting of four-center two-electron integrals in local metrics
S. Reine, E. Tellgren, A. Krapp, T. Kjaergaard, T. Helgaker, B. Jansik, S. Høst and P. Sałek
J. Chem. Phys. 129, 104101 (2008)		 
14. A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations
E.H. Rubensson, E. Rudberg and P. Sałek
J. Comput. Chem., 28, 2531 (2007) DOI: 10.1002/jcc.20691
15. A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method
Y. Tu, L. Nilsson and A. Laaksonen
LNCS, 4699, 100 (2007)		 
16. A linear-scaling implementation of molecular electronic self-consistent field theory.
P. Sałek, S. Høst, L. Thøgersen, P. Jørgensen, P. Manninen, J. Olsen, B. Jansik, S. Reine, F. Pawlowski, T. Helgaker and S. Coriani.
J. Chem. Phys 126, 114110 (2007)		 
17. A linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
S. Coriani, S. Høst, B. Jansik, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker and P. Sałek.
J. Chem. Phys. 126, 154108 (2007)		 
18. A self-contained and portable density functional theory library for use in ab-initio quantum chemistry programs
P. Sałek and A. Heßelmann
J Comp. Chem, 28, 2569 (2007)		 
19. Non-local exchange interaction removes half-metallicity in graphene nanoribbons
E. Rudberg, P. Sałek and Y. Luo
Nano Letters, 8, 2211 (2007)		 
20. Polarizable Model Potential Function for Nucleic Acid Bases
S. Nakagawa
J Comput Chem. 28(9), 1538-50. (2007)		 
21. Recipe of Polarized One-electron Potential Optimization for Development of Polarizable Force Fields.
S. Nakagawa, P. Mark and H. Ågren.
J. Chem. Theory Comput. (Special Issue on Polarization) 3(6), 1947-1959. (2007)		 
22. Sparse Matrix Algebra for Quantum Modeling of Large Systems
E.H. Rubensson, E. Rudberg and P. Sałek
Lecture Notes in Computer Science, 4699, 90-99 (2007) DOI: 10.1007/978-3-540-75755-9_11
Attached: para06-art.pdf
23. Structural and electronic properties of polyacetylene and polyyne from hybrid and Coulomb-attenuated density functionals
M. J. G. Peach, E. I. Tellgren, P. Sałek, T. Helgaker and D. J. Tozer
J Phys Chem B, 111, 11930 (2007)		 
24. Assessment of a Coulomb-attenuated exchange-correlation energy functional
M. J. G. Peach, T. Helgaker, P. Sałek, T. W Keal, O. B. Lutnæs, D. J. Tozer and N. C Handy
PCCP 2006, 8(5), 558 - 562 DOI: 10.1039/b511865d
Attached: 38-camb3lyp-investigation.pdf
25. Determination of the chemical potential and HOMO/LUMO orbitals in density purification methods
E.H. Rubensson and H.J.Aa. Jensen
Chem. Phys. Lett. 432, 591-594 (2006) DOI: 10.1016/j.cplett.2006.10.090
26. Efficient ab initio tight-binding-like method for electronic structure calculations
Y. Tu, S. P. Jacobsson and A. Laaksonen
Phys. Rev. B 74, 205104 (2006)		 
27. Efficient implementation of the fast multipole method
E. Rudberg and P. Sałek
J. Chem. Phys. 125, 084106 (2006)		 
28. Towards black-box linear scaling optimization in Hartree-Fock and Kohn-Sham theories.
S. Høst, J. Olsen, B. Jansik, P. Jørgensen, S. Reine, T. Helgaker, P. Sałek and S. Coriani
Lecture Series on Computer and Computational Sciences, Vol 1. 2006.
Attached: mau3.pdf
29. Quantum chemical modeling of radiation damage to DNA components during inelastic interaction with slow electrons. Irradiation of deoxyribose.
Minaev B.F., Yevtukhov Y.V. and Minaeva V.A.
Biopolymers and Cell, 21 (4):351-357 (2005)		 
30. Systematic Sparse Matrix Error Control for Linear Scaling Electronic Structure Calculations
E.H. Rubensson and P. Sałek
J. Comp. Chem. 26, 1628-1637 (2005) DOI: 10.1002/jcc.20315
31. The trust-region self-consistent field method in Kohn-­Sham density-functional theory
L. Thøgersen, J. Olsen, A. Köhn, P. Jørgensen, P. Sałek and T. Helgaker
J. Chem. Phys. 123, 074103 (2005)		 
32. Towards Fast and Reliable Quantum Chemical Modelling of Macromolecules
Y. Tu and A. Laaksonen
in "New Algorithms for Macromolecular Simulation" (Springer press), pp. 315-341. (2005)		 
33. Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems
M. Watson, P. Sałek, P. Macak and T. Helgaker
J. Chem. Phys., 121, 2915 (2004)		 

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