Since 2004 we have published more than 1000 papers

You can find all our papers with abstracts in the DIVA database .

S. S. Pershoguba et al., "Dirac Magnons in Honeycomb Ferromagnets," Physical Review X, vol. 8, no. 1, 2018.
Y. Ji and Y. Luo, "Direct Donation of Protons from H2O to CO2 in Artificial Photosynthesis on the Anatase TiO2(101) Surface," The Journal of Physical Chemistry C, vol. 123, no. 5, pp. 3019-3023, 2019.
J. Li, Y. Luo and J. Zhang, "A theoretical study on vibronic spectra and photo conversation process of protonated naphthalenes," Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, vol. 205, pp. 520-527, 2018.
I. Brumboiu, O. Eriksson and P. Norman, "Atomic photoionization cross sections beyond the electric dipole approximation," Journal of Chemical Physics, vol. 150, no. 4, 2019.
M. S. G. Ahlquist and R. Marcos-Escartin, "Bicarbonate hydrogenation by iron : Effects of solvent and ligand on the mechanism," Abstract of Papers of the American Chemical Society, vol. 255, 2018.
S. Samuelsen et al., "Development and mechanistic investigation of the manganese(iii) salen-catalyzed dehydrogenation of alcohols," Chemical Science, vol. 10, no. 4, pp. 1150-1157, 2019.
S. Zhan and M. S. G. Ahlquist, "Dynamics and Reactions of Molecular Ru Catalysts at Carbon Nanotube-Water Interfaces," Journal of the American Chemical Society, vol. 140, no. 24, pp. 7498-7503, 2018.
T. D. Cornelissen et al., "Kinetic Monte Carlo simulations of organic ferroelectrics," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 3, pp. 1375-1383, 2019.
T. Fahleson et al., "A QM/MM and QM/QM/MM study of Kerr, Cotton-Mouton and Jones linear birefringences in liquid acetonitrile," Physical Chemistry, Chemical Physics - PCCP, vol. 20, no. 5, pp. 3831-3840, 2018.
C. König et al., "Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations," Chemical Communications, vol. 54, no. 24, pp. 3030-3033, 2018.
J. Rubio-Magnieto et al., "Binding Modes and Selectivity of Ruthenium Complexes to Human Telomeric DNA G-Quadruplexes," Chemistry - A European Journal, vol. 24, no. 58, pp. 15577-15588, 2018.
I. Zhovtobriukh, P. Norman and L. G. M. Pettersson, "X-ray absorption spectrum simulations of hexagonal ice," Journal of Chemical Physics, vol. 150, no. 3, 2019.
X. Zhu et al., "A supramolecular peptide polymer from hydrogen-bond and coordination-driven self-assembly," Polymer Chemistry, vol. 9, no. 1, pp. 69-76, 2018.
M. Hussain et al., "ATAD2 in cancer : a pharmacologically challenging but tractable target," Expert opinion on therapeutic targets, vol. 22, no. 1, pp. 85-96, 2018.
C. Sun et al., "Conformers, properties, and docking mechanism of the anticancer drug docetaxel : DFT and molecular dynamics studies," Journal of Computational Chemistry, vol. 39, no. 15, pp. 889-900, 2018.
G. Grybauskaite-Kaminskiene et al., "Contribution of TADF and exciplex emission for efficient "warm-white" OLEDs," Journal of Materials Chemistry C, vol. 6, no. 6, pp. 1543-1550, 2018.
M. Natarajan Arul, A. Nordberg and H. Ågren, "Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril : Insight from Computational Modeling," ACS Chemical Neuroscience, vol. 9, no. 7, pp. 1757-1767, 2018.
R. R. Valiev et al., "First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions," Physical Chemistry, Chemical Physics - PCCP, vol. 20, no. 9, pp. 6121-6133, 2018.
X. Li et al., "Mechanism for the Extremely Efficient Sensitization of Yb(3+)Luminescence in CsPbCl3 Nanocrystals," Journal of Physical Chemistry Letters, vol. 10, no. 3, pp. 487-492, 2019.
S. K. Mudedla et al., "Destabilization of amyloid fibrils on interaction with MoS2-based nanomaterials," RSC Advances, vol. 9, no. 3, pp. 1613-1624, 2019.
K. Guanglin, N. A. Murugan and H. Ågren, "Mechanistic Insight into the Binding Profile of DCVJ and alpha-Synuclein Fibril Revealed by Multiscale Simulations," ACS Chemical Neuroscience, vol. 10, no. 1, pp. 610-617, 2019.
A. Pidluzhna et al., "Multi-channel electroluminescence of CdTe/CdS core-shell quantum dots implemented into a QLED device," Dyes and pigments, vol. 162, pp. 647-653, 2019.
J. Li, "Theoretical Studies on Vibrationally Resolved Optical Spectra of Polycyclic Aromatic Molecules," Doctoral thesis Stockholm, Sweden : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2019:4, 2019.
N. N. Karaush et al., "A theoretical study of new representatives of closed- and open-circle benzofuran and benzocyclopentadienone oligomers," New Journal of Chemistry, vol. 42, no. 14, pp. 11493-11505, 2018.
D. Madsen, O. Christiansen and C. König, "Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces," Physical Chemistry, Chemical Physics - PCCP, vol. 20, no. 5, pp. 3445-3456, 2018.
V. V. da Cruz et al., "Anomalous polarization dependence in vibrationally resolved resonant inelastic x-ray scattering of H2O," Physical Review A: covering atomic, molecular, and optical physics and quantum information, vol. 98, no. 1, 2018.
Y. Zhou et al., "Anti-Kasha's Rule Emissive Switching Induced by Intermolecular H-Bonding," Chemistry of Materials, vol. 30, no. 21, pp. 8008-8016, 2018.
N. Orms et al., "Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis : A Uniform Approach," Journal of Chemical Theory and Computation, vol. 14, no. 2, pp. 638-648, 2018.
S. Osella et al., "Combining (Non)linear Optical and Fluorescence Analysis of DiD To Enhance Lipid Phase Recognition," Journal of Chemical Theory and Computation, vol. 14, no. 10, pp. 5350-5359, 2018.
T. Fahleson, "Derivation and application of response functions for nonlinear absorption and dichroisms," Doctoral thesis Stockholm : KTH Royal Institute of Technology, TRITA-BIO-Report, 2018:01, 2018.
X. Zhao et al., "Discovery of Highly Potent Pinanamine-Based Inhibitors against Amantadine- and Oseltamivir-Resistant Influenza A Viruses," Journal of Medicinal Chemistry, vol. 61, no. 12, pp. 5187-5198, 2018.
Z. Qian et al., "Divalent Pseudorotaxane with Polarized Plug-Socket and Padlock Functions," Organic Letters, vol. 20, no. 6, pp. 1487-1490, 2018.
X. Peng et al., "Fast upconversion super-resolution microscopy with 10 μs per pixel dwell times," Nanoscale, vol. 11, no. 4, pp. 1563-1569, 2019.
J. Bergstrand et al., "On the decay time of upconversion luminescence," Nanoscale, vol. 11, pp. 4959-4969, 2019.
X. Li et al., "On the Mechanism for the Extremely Efficient Sensitization of Yb3+ Luminescence in CsPbCl3 Nanocrystals," The Journal of Physical Chemistry Letters, vol. 10, no. 3, pp. 487-492, 2019.
Page responsible:Mårten Ahlquist
Belongs to: Theoretical Chemistry and Biology
Last changed: Feb 27, 2018