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2016
Mark Catalytic mechanism of human glyoxalase i studied by quantum-mechanical cluster calculations
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2016) In Journal of Molecular Catalysis B: Enzymatic 131. p.18-30
- Contribution to journal › Article
Mark Activity of phenoxy-imine titanium catalysts in ethylene polymerization : A quantum chemical approach
Nikitin, Sergey V. ; Nikitin, Viktor V. ^LU ; Oleynik, Ivan I. ; Oleynik, Irina V. and Bagryanskaya, Elena G. (2016) In Journal of Molecular Catalysis A: Chemical 423. p.285-292
- Contribution to journal › Article
2014
Mark Synthesis of [Ru-3(CO)(9)(mu-dppf){P(C4H3E)(3)}] (E = O, S) and thermally induced cyclometalation to form [(mu-H)Ru-3(CO)(7)(mu-dppf){mu(3)-( C4H3E)(2)P(C4H2E)}] (dppf=1,1 '-bis(diphenylphosphino) ferrocene)
Hossain, Kamal ^LU ; Rajbangshi, Subas ; Rahaman, Ahibur ^LU ; Chowdhury, Md Arshad H. ; Siddiquee, Tasneem A. ; Ghosh, Shishir ; Richmond, Michael G. ; Nordlander, Ebbe ^LU ; Hogarth, Graeme and Kabir, Shariff E. (2014) In Journal of Organometallic Chemistry 760. p.231-239
- Contribution to journal › Article
Mark Quantum chemical characterization of oxide nanoparticles and interactions on their surfaces
Galynska, Marta ^LU (2014)
- Thesis › Doctoral thesis (compilation)
Mark Analytical and Numerical Developments in Strongly Correlated Systems: Perspectives from TDDFT and Green's Functions
Karlsson, Daniel ^LU (2014)
- Thesis › Doctoral thesis (compilation)
2013
Mark Emerging Polymorphism in Nanostructured TiO2: Quantum Chemical Comparison of Anatase, Rutile, and Brookite Clusters
Galynska, Marta ^LU and Persson, Petter ^LU (2013) In International Journal of Quantum Chemistry 113(24). p.2611-2620
- Contribution to journal › Article
Mark Area and Power Reduction in DFT Based Channel Estimators for OFDM Systems
Stala, Michal ^LU ; Gangarajaiah, Rakesh ^LU ; Edfors, Ove ^LU and Öwall, Viktor ^LU (2013) NORCHIP Conference, 2013
- Contribution to conference › Paper, not in proceeding
2010
Mark The solvent shell structure of aqueous iodide : X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations
Tavernelli, I. ; Milne, C. J. ; van der Veen, R. M. ; D'Angelo, P. ; Bressler, Ch ; Chergui, M. and Pham, Van-Thai ^LU (2010) In Chemical Physics 371(1-3). p.24-29
- Contribution to journal › Article
2009
Mark Cobalamins uncovered by modern electronic structure calculations
Jensen, Kasper ^LU and Ryde, Ulf ^LU (2009) In Coordination Chemistry Reviews 253(5-6). p.769-778
- Contribution to journal › Scientific review
2008
Mark Ab initio investigation on the chemical origin of the firefly bioluminescence
Liu, Ya-Jun ; De Vico, Luca ^LU and Lindh, Roland ^LU (2008) In Journal of Photochemistry and Photobiology, A: Chemistry 194. p.261-267
- Contribution to journal › Article

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