Publications

Since 2004 we have published more than 1000 papers

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

[1]
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.
[2]
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]
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.
[5]
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.
[6]
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.
[7]
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.
[8]
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.
[9]
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.
[10]
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.
[12]
S. S. Pershoguba et al., "Dirac Magnons in Honeycomb Ferromagnets," Physical Review X, vol. 8, no. 1, 2018.
[13]
Z. Qian et al., "Divalent Pseudorotaxane with Polarized Plug-Socket and Padlock Functions," Organic Letters, vol. 20, no. 6, pp. 1487-1490, 2018.
[15]
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.
[16]
T. Chen et al., "From planes to bowls : Photodissociation of the bisanthenequinone cation," Chemical Physics Letters, vol. 692, pp. 298-303, 2018.
[17]
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.
[18]
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.
[19]
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.
[20]
[21]
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.
[22]
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.
[24]
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.
[25]
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.
[26]
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.
[27]
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.
[28]
H. Liu et al., "Photon Upconversion Kinetic Nanosystems and Their Optical Response," Laser & Photonics reviews, vol. 12, no. 1, 2018.
[29]
H. Yang et al., "Protic Quaternary Ammonium Ionic Liquids for Catalytic Conversion of CO2 into Cyclic Carbonates : A Combined Ab Initio and MD Study," Industrial & Engineering Chemistry Research, vol. 57, no. 21, pp. 7121-7129, 2018.
[30]
T. Löytynoja, "Quantum and quantum-classical calculations of core-ionized molecules in varied environments," Doctoral thesis : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2018:20, 2018.
[31]
V. Vaz da Cruz, "Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems," Doctoral thesis Stockholm : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2018:24, 2018.
[32]
Y.-P. Sun et al., "Suppression of resonant auger effect with chirped x-ray free-electron laser pulse," Journal of Physics B : Atomic, Molecular and Optical Physics, vol. 51, no. 3, 2018.
[33]
G. V. Baryshnikov et al., "The Electronic Structure and Spectra of Triphenylamines Functionalized by Phenylethynyl Groups," Optics and Spectroscopy, vol. 124, no. 1, pp. 57-64, 2018.
[34]
Y. Ma et al., "Theoretical Identification of the Six Stable C84 Isomers by IR, XPS, and NEXAFS Spectra," Journal of Physical Chemistry A, vol. 122, no. 4, pp. 1019-1026, 2018.
[35]
L. Liang and X. Li, "Theoretical insights into aggregation-induced helicity modulation of a perylene bisimide derivative," Journal of Molecular Modeling, vol. 24, no. 3, 2018.
[36]
Y. Ma et al., "Theoretical N K-edge NEXAFS spectroscopy study for configuration of a dipolar molecule on graphene," Materials Chemistry and Physics, vol. 207, pp. 309-314, 2018.
[37]
L. Zhang et al., "Ultradeep Removal of Moisture in Gases to Parts-per-Billion Levels : The Exploration of Adsorbents," The Journal of Physical Chemistry C, vol. 122, no. 5, pp. 2840-2847, 2018.
[39]
G. V. Baryshnikov et al., "A computational study of aromaticity and photophysical properties of unsymmetrical azatrioxa[8]circulenes," New Journal of Chemistry, vol. 41, no. 7, pp. 2717-2723, 2017.
[42]
S. Chen, X. Li and L. Song, "A fluorescent photochromic diarylethene based on naphthalic anhydride with strong solvatochromism," RSC Advances, vol. 7, no. 47, pp. 29854-29859, 2017.
[44]
S. Luo et al., "A Probe for the Detection of Hypoxic Cancer Cells," ACS SENSORS, vol. 2, no. 8, pp. 1139-1145, 2017.
[45]
[46]
N. Holmgaard List et al., "A quantum-mechanical perspective on linear response theory within polarizable embedding," Journal of Chemical Physics, vol. 146, no. 23, 2017.
[47]
V. Vaz da Cruz et al., "A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering," Physical Chemistry, Chemical Physics - PCCP, vol. 19, no. 30, pp. 19573-19589, 2017.
[48]
A. O. Osikoya et al., "Acetylene-sourced CVD-synthesised catalytically active graphene for electrochemical biosensing," Biosensors and Bioelectronics, vol. 89, pp. 496-504, 2017.
[50]
P. Farahani et al., "Advances in computationalphotochemistry and chemiluminescenceof biological and nanotechnologicalmolecules," in Photochemistry, Elisa Fasani and Angelo Albini Ed., 44th ed. : Royal Society of Chemistry, 2017, pp. 16-60.
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