Publications

[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]
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.
[3]
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.
[4]
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.
[5]
[8]
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.
[10]
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.
[11]
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.
[12]
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.
[14]
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.
[15]
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.
[16]
X. Chen et al., "A unimolecular platform based on diarylethene with multiple stimuli-gated photochromism," Dyes and pigments, vol. 164, pp. 91-96, 2019.
[17]
H. Ågren, I. Harczuk and O. Vahtras, "Decomposition of molecular properties," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 5, pp. 2251-2270, 2019.
[18]
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.
[21]
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.
[22]
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.
[23]
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.
[24]
[25]
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.
[26]
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.
[27]
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.
[31]
Y. Xue et al., "Computational insights into the different catalytic activities of CYP3A4 and CYP3A5 toward schisantherin E," Chemical Biology and Drug Design, vol. 93, no. 5, pp. 854-864, 2019.
[32]
V. Zakomirnyi et al., "Collective lattice resonances in disordered and quasi-random all-dielectric metasurfaces," Journal of the Optical Society of America. B, Optical physics, vol. 36, no. 7, pp. E21-E29, 2019.
[33]
G. V. Baryshnikov et al., "Aromaticity and photophysics of tetrasila- and tetragerma-annelated tetrathienylenes as new representatives of the hetero[8]circulene family," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 18, pp. 9246-9254, 2019.
[34]
T. Chen and Y. Luo, "Formation of polyynes and ring-polyyne molecules following fragmentation of polycyclic aromatic hydrocarbons," Monthly notices of the Royal Astronomical Society, vol. 486, no. 2, pp. 1875-1881, 2019.
[35]
T. Zhang et al., "Electronic structure modifications induced by increased molecular complexity : from triphenylamine to m-MTDATA," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 32, pp. 17959-17970, 2019.
[36]
S. Osella et al., "Conformational Changes as Driving Force for Phase Recognition : The Case of Laurdan," Langmuir, vol. 35, no. 35, pp. 11471-11481, 2019.
[37]
Y. Zhou et al., "Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes," Journal of Chemical Information and Modeling, vol. 59, no. 9, pp. 3910-3918, 2019.
[38]
Q. Liu et al., "Microlens array enhanced upconversion luminescence at low excitation irradiance," Nanoscale, vol. 11, no. 29, pp. 14070-14078, 2019.
[39]
N. N. Karaush-Karmazin et al., "Impact of heteroatoms (S, Se, and Te) on the aromaticity of heterocirculenes," New Journal of Chemistry, vol. 43, no. 30, pp. 12178-12190, 2019.
[40]
V. A. Litvin et al., "Growth of silver nanoparticles using polythiocyanatohydroquinone in aqueous solution," Acta Chimica Slovenica, vol. 66, no. 2, pp. 427-434, 2019.
[41]
M. Paloncyova et al., "Cyanine dyes with tail length asymmetry enhance photoselection : A multiscale study on DiD probes in a liquid disordered membrane," Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, vol. 224, 2020.
[42]
Z. Xie, "High Resolution Tip-Enhanced Raman Images of Single Molecules from First Principles Simulations," Doctoral thesis : Kungliga Tekniska högskolan, TRITA-CBH-FOU, 67, 2019.
[43]
J.-R. Zhang et al., "Accurate K-edge X-ray photoelectron and absorption spectra of g-C3N4 nanosheets by first-principles simulations and reinterpretations," Physical Chemistry, Chemical Physics - PCCP, vol. 21, no. 41, pp. 22819-22830, 2019.
[44]
S. Nag et al., "Development of novel C-11- labeled ASEM analogs for detection of neuronal nicotinic acetylcholine receptors (alpha 7-nAChR)," European Journal of Nuclear Medicine and Molecular Imaging, vol. 46, no. SUPPL 1, pp. S228-S228, 2019.
[45]
V. Zakomirnyi et al., "Collective lattice resonances in arrays of dielectric nanoparticles : a matter of size," Optics Letters, vol. 44, no. 23, pp. 5743-5746, 2019.
[47]
G. V. Baryshnikov et al., "Cyclo[18]carbon : Insight into Electronic Structure, Aromaticity, and Surface Coupling," Journal of Physical Chemistry Letters, vol. 10, no. 21, pp. 6701-6705, 2019.
[48]
N. Rolland, J. F. Franco-Gonzalez and I. Zozoulenko, "Can Mobility Negative Temperature Coefficient Be Reconciled with the Hopping Character of Transport in Conducting Polymers?," ACS APPLIED POLYMER MATERIALS, vol. 1, no. 11, pp. 2833-2839, 2019.
[49]
S. Masys, Z. Rinkevicius and J. Tamuliene, "Electronic g-tensors of nanodiamonds : Dependence on the size, shape, and surface functionalization," Journal of Chemical Physics, vol. 151, no. 14, 2019.
[50]
S. Masys, Z. Rinkevicius and J. Tamuliene, "Electronic g-tensors of nanodiamonds : Dependence on the size, shape, and surface functionalization," Journal of Chemical Physics, vol. 151, no. 14, 2019.
Page responsible:Mårten Ahlquist
Belongs to: Department of Theoretical Chemistry and Biology
Last changed: Nov 14, 2019