Since 2004 we have published more than 1000 papers

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

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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
S. S. Pershoguba et al., "Dirac Magnons in Honeycomb Ferromagnets," Physical Review X, vol. 8, no. 1, 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.
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.
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.
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.
T. Chen et al., "From planes to bowls : Photodissociation of the bisanthenequinone cation," Chemical Physics Letters, vol. 692, pp. 298-303, 2018.
C. J. Mackie et al., "Fully anharmonic infrared cascade spectra of polycyclic aromatic hydrocarbons," Journal of Chemical Physics, vol. 149, no. 13, 2018.
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.
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.
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.
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.
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.
A. J. Zavaraki et al., "Low toxic Cu2GeS3/InP quantum dot sensitized infrared solar cells," Journal of Renewable and Sustainable Energy, vol. 10, no. 4, 2018.
M. Ahlquist and S. Zhan, "Modeling molecular water oxidation catalysts at interfaces," Abstract of Papers of the American Chemical Society, vol. 255, 2018.
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.
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.
Q. Zhang et al., "Muscle-like Artificial Molecular Actuators for Nanoparticles," CHEM, vol. 4, no. 11, pp. 2670-2684, 2018.
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.
Page responsible:Mårten Ahlquist
Belongs to: Theoretical Chemistry and Biology
Last changed: Feb 27, 2018