Publications

Since 2004 we have published more than 1000 papers

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

[1]
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.
[2]
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.
[3]
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.
[4]
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.
[6]
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.
[7]
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.
[8]
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.
[9]
[11]
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.
[12]
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.
[14]
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.
[16]
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.
[17]
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.
[18]
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.
[19]
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.
[21]
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.
[23]
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.
[24]
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.
[25]
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.
[26]
J. Bergstrand et al., "On the decay time of upconversion luminescence," Nanoscale, vol. 11, no. 11, pp. 4959-4969, 2019.
[27]
X. Li et al., "On the Mechanism for the Extremely Efficient Sensitization of Yb3+ Luminescence in CsPbCl3 Nanocrystals," Journal of Physical Chemistry Letters, vol. 10, no. 3, pp. 487-492, 2019.
[28]
I. Urbanaviciute et al., "Suppressing depolarization by tail substitution in an organic supramolecular ferroelectric," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 4, pp. 2069-2079, 2019.
[29]
M. Linares et al., "Elucidating DNA binding of dithienylethenes from molecular dynamics and dichroism spectra," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 7, pp. 3637-3643, 2019.
[31]
J. Niskanen et al., "Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions," Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 10, pp. 4058-4063, 2019.
[32]
V. A. Litvin, B. F. Minaev and G. V. Baryshnikov, "Experimental and theoretical study of the mechanism formation of silver nanoclusters in the reduction reaction of Ag+ ions by alizarin solution," Colloid and Interface Science Communications, vol. 29, pp. 47-54, 2019.
[33]
X. Chen et al., "A unimolecular platform based on diarylethene with multiple stimuli-gated photochromism," Dyes and pigments, vol. 164, pp. 91-96, 2019.
[34]
D. Ceolin et al., "Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect," Proceedings of the National Academy of Sciences of the United States of America, vol. 116, no. 11, pp. 4877-4882, 2019.
[36]
V. V. da Cruz et al., "Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering," Nature Communications, vol. 10, 2019.
[37]
H. Ågren, I. Harczuk and O. Vahtras, "Decomposition of molecular properties," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 5, pp. 2251-2270, 2019.
[38]
Y. Fu et al., "Duet of Acetate and Water at the Defects of Metal-Organic Frameworks," Nano letters (Print), vol. 19, no. 3, pp. 1618-1624, 2019.
[41]
H. Wu et al., "Crystal Multi-Conformational Control Through Deformable Carbon-Sulfur Bond for Singlet-Triplet Emissive Tuning," Angewandte Chemie International Edition, vol. 58, no. 13, pp. 4328-4333, 2019.
[42]
Y. Wang, S. Zhan and M. S. G. Ahlquist, "Nucleophilic Attack by OH2 or OH- : A Detailed Investigation on pH Dependent Performance of a Ru Catalyst," Organometallics, vol. 38, no. 6, pp. 1264-1268, 2019.
[43]
S. Osella and S. Knippenberg, "Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces," International Journal of Quantum Chemistry, vol. 119, no. 10, 2019.
[44]
R. Zou et al., "Free Energy Profile for Penetration of Pittsburgh Compound-B into the Amyloid beta Fibril," ACS Chemical Neuroscience, vol. 10, no. 3, pp. 1783-1790, 2019.
[45]
[47]
I. Brumboiu et al., "Ligand Effects on the Linear Response Hubbard U : The Case of Transition Metal Phthalocyanines," Journal of Physical Chemistry A, vol. 123, no. 14, pp. 3214-3222, 2019.
[48]
W. Zhang et al., "Mechanistic Insights from Functional Group Exchange Surface Passivation : A Combined Theoretical and Experimental Study," ACS APPLIED ENERGY MATERIALS, vol. 2, no. 4, pp. 2723-2733, 2019.
[49]
Q. Li et al., "Skeletal Rearrangement of Twisted Thia-Norhexaphyrin : Multiply Annulated Polypyrrolic Aromatic Macrocycles," Angewandte Chemie International Edition, vol. 58, no. 18, pp. 5925-5929, 2019.
[50]
M. Natarajan Arul et al., "Cross-interaction of tau PET tracers with monoamine oxidase B : evidence from in silico modelling and in vivo imaging," European Journal of Nuclear Medicine and Molecular Imaging, vol. 46, no. 6, pp. 1369-1382, 2019.
Page responsible:Mårten Ahlquist
Belongs to: Theoretical Chemistry and Biology
Last changed: Feb 27, 2018