Publications

Since 2004 we have published more than 1000 papers

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

[2]
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.
[3]
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.
[4]
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.
[5]
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.
[7]
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.
[9]
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.
[10]
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.
[12]
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.
[13]
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.
[14]
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.
[15]
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.
[16]
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.
[17]
[18]
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.
[19]
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.
[20]
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.
[22]
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.
[23]
S. S. Pershoguba et al., "Dirac Magnons in Honeycomb Ferromagnets," Physical Review X, vol. 8, no. 1, 2018.
[24]
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.
[25]
Z. Qian et al., "Divalent Pseudorotaxane with Polarized Plug-Socket and Padlock Functions," Organic Letters, vol. 20, no. 6, pp. 1487-1490, 2018.
[26]
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.
[29]
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.
[31]
S. K. Mudedla, M. Natarajan Arul and H. Ågren, "Free Energy Landscape for Alpha-Helix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement," Journal of Physical Chemistry B, vol. 122, no. 42, pp. 9654-9664, 2018.
[32]
T. Chen et al., "From planes to bowls : Photodissociation of the bisanthenequinone cation," Chemical Physics Letters, vol. 692, pp. 298-303, 2018.
[33]
C. J. Mackie et al., "Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons," Journal of Chemical Physics, vol. 149, no. 13, 2018.
[34]
Y. Ma et al., "Identification of Four C-40 Isomers by Means of a Theoretical XPS/ NEXAFS Spectra Study," Journal of Physical Chemistry A, vol. 122, no. 20, pp. 4750-4755, 2018.
[35]
N. N. Karaush et al., "Identification of tautomeric intermediates of a novel thiazolylazonaphthol dye - A density functional theory study," Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, vol. 203, pp. 324-332, 2018.
[36]
V. Poongavanam et al., "Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design," Wiley Interdisciplinary Reviews. Computational Molecular Science, vol. 8, no. 1, 2018.
[37]
J. Zhen, T. Chen and A. G. G. M. Tielens, "Laboratory Photochemistry of Pyrene Clusters : An Efficient Way to Form Large PAHs," Astrophysical Journal, vol. 863, no. 2, 2018.
[38]
T. Zhang et al., "Lone-Pair Delocalization Effects within Electron Donor Molecules : The Case of Triphenylamine and Its Thiophene-Analog," The Journal of Physical Chemistry C, vol. 122, no. 31, pp. 17706-17717, 2018.
[40]
[41]
J. Wang et al., "Modulating a D-Π-A type diarylethene for on-demand Cu2+ check via photo-switchable detection range and sensitivity," Sensors and actuators. B, Chemical, vol. 257, pp. 77-86, 2018.
[42]
N. Ignatova, "Multimode resonant X-ray scattering of free molecules," Doctoral thesis Stockholm, Sweden : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2018:23, 2018.
[43]
Q. Zhang et al., "Muscle-like Artificial Molecular Actuators for Nanoparticles," CHEM, vol. 4, no. 11, pp. 2670-2684, 2018.
[44]
D. Li, H. Ågren and G. Chen, "Near infrared harvesting dye-sensitized solar cells enabled by rare-earth upconversion materials," Dalton Transactions, vol. 47, no. 26, pp. 8526-8537, 2018.
[46]
S. Eckert et al., "One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays," Physical Review A: covering atomic, molecular, and optical physics and quantum information, vol. 97, no. 5, 2018.
[47]
P. Zhao et al., "One-step solvothermal synthesis of high-emissive amphiphilic carbon dots via rigidity derivation," Chemical Science, vol. 9, no. 5, pp. 1323-1329, 2018.
[48]
G. V. Baryshnikov et al., "Optical tuning of tetrabenzo[8]circulene derivatives through pseudorotational conformational isomerization," Dyes and pigments, vol. 151, pp. 372-379, 2018.
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