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Publications

The 50 latest publications

[1]
M. Sriubas et al., "Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films," Nanomaterials, vol. 12, no. 7, pp. 1190, 2022.
[2]
[3]
G. Li, "Computational Studies on Homogeneous Water Oxidation Catalysts," Doctoral thesis Stockholm : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:31, 2022.
[4]
Y. R. Liu et al., "Electron-rotation coupling in UV photodissociation of aligned diatomics," Physical Review Research, vol. 4, no. 1, 2022.
[5]
S. Osella et al., "Exhibiting environment sensitive optical properties through multiscale modelling : A study of photoactivatable probes," Journal of Photochemistry and Photobiology A : Chemistry, vol. 425, 2022.
[6]
I. Timofejeva et al., "Finite-Time Stabilization of the Fractional Model of the Driven Dissipative Nonlinear Pendulum," International Journal of Bifurcation and Chaos in Applied Sciences and Engineering, vol. 32, no. 04, 2022.
[7]
A. T. Castner et al., "Microscopic Insights into Cation-Coupled Electron HoppingTransport in a Metal-Organic Framework br," Journal of the American Chemical Society, vol. 144, no. 13, pp. 5910-5920, 2022.
[9]
M. van Horn, T. Saue and N. Holmgaard List, "Probing chirality across the electromagnetic spectrum with the full semi-classical light-matter interaction," Journal of Chemical Physics, vol. 156, no. 5, 2022.
[12]
J. A. De Gracia Triviño and M. S. G. Ahlquist, "The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts," Topics in catalysis, vol. 65, no. 1-4, pp. 383-391, 2022.
[14]
C. Song, "Theoretical Study of Vibronic Spectra of Molecule Systems Generated by Photo- and Electronic Excitations," Licentiate thesis Stockholm : Kungliga Tekniska högskolan, TRITA-CBH-FOU, 2022:15, 2022.
[15]
K. Zhengzhong, "Understanding Defect Structures and Host-guest Interactions in Metal-organic Frameworks," Doctoral thesis : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:34, 2022.
[16]
A. L. Dempwolff, M. Hodecker and A. Dreuw, "Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods," Journal of Chemical Physics, vol. 156, no. 5, pp. 054114, 2022.
[18]
X. Chen, D. Wei and M. S. G. Ahlquist, "Aggregation and Significant Difference in Reactivity Therein : Blocking the CO2-to-CH3OH Reaction," Organometallics, vol. 40, no. 17, pp. 3087-3093, 2021.
[20]
I. E. Brumboiu et al., "Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework," Journal of Chemical Physics, vol. 155, no. 4, 2021.
[21]
C. Muvva, M. Natarajan Arul and V. Subramanian, "Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations," International Journal of Molecular Sciences, vol. 22, no. 6, pp. 3244, 2021.
[22]
R. C. Couto et al., "Breaking inversion symmetry by protonation : Experimental and theoretical NEXAFS study of the diazynium ion, N2H+," Physical Chemistry, Chemical Physics - PCCP, vol. 23, no. 32, pp. 17166-17176, 2021.
[23]
J. Yang et al., "Combined Theoretical and Experimental Studies Unravel Multiple Pathways to Convergent Asymmetric Hydrogenation of Enamides," Journal of the American Chemical Society, vol. 143, no. 51, pp. 21594-21603, 2021.
[24]
S. Osella et al., "Computational modeling reveals the influence of lipid membrane phases on fluorescent probes' optical properties," European Biophysics Journal, vol. 50, no. SUPPL 1, pp. 142-142, 2021.
[25]
X. Lü et al., "Conformers, Properties of the Anticancer Drug Plocabulin, and its Binding Mechanism with p-Glycoprotein : DFT and MD Studies," Australian journal of chemistry (Print), vol. 74, no. 7, pp. 529-539, 2021.
[26]
J.-X. Wang, X. Li and C. Li, "Constructing photochromic diarylethene with NIR-absorption beyond 800 nm," Dyes and pigments, vol. 189, 2021.
[27]
[28]
M. Natarajan Arul, A. Nordberg and H. Ågren, "Cryptic Sites in Tau Fibrils Explain the Preferential Binding of the AV-1451 PET Tracer toward Alzheimer's Tauopathy," ACS Chemical Neuroscience, vol. 12, no. 13, pp. 2437-2447, 2021.
[30]
Y. Fu et al., "Defect-Assisted Loading and Docking Conformations of Pharmaceuticals in Metal–Organic Frameworks," Angewandte Chemie International Edition, vol. 60, no. 14, pp. 7719-7727, 2021.
[31]
S. K. Pedersen et al., "Dianthracenylazatrioxa[8]circulene : Synthesis, Characterization and Application in OLEDs," Chemistry - A European Journal, vol. 27, no. 45, pp. 11609-11617, 2021.
[32]
S. Ganguly et al., "DNA Minor Groove-Induced cis-trans Isomerization of a Near-Infrared Fluorescent Probe," Biochemistry, vol. 60, no. 26, pp. 2084-2097, 2021.
[34]
V. Savchenko et al., "Dynamical phase shift in x-ray absorption and ionization spectra by two delayed x-ray laser fields," Physical Review A: covering atomic, molecular, and optical physics and quantum information, vol. 104, no. 1, 2021.
[35]
F. Gel'mukhanov et al., "Dynamics of resonant x-ray and Auger scattering," Reviews of Modern Physics, vol. 93, no. 3, 2021.
[38]
G. Tian et al., "Electric Field Controlled Single-Molecule Optical Switch by Through-Space Charge Transfer State," Journal of Physical Chemistry Letters, vol. 12, no. 37, pp. 9094-9099, 2021.
[40]
S. N. Masys, V. Jonauskas and Z. Rinkevicius, "Electronic g-Tensor Calculations for Dangling Bonds in Nanodiamonds," Journal of Physical Chemistry A, vol. 125, no. 37, pp. 8249-8260, 2021.
[41]
J. Yi et al., "Electrostatic Interactions Accelerating Water Oxidation Catalysis via Intercatalyst O-O Coupling," Journal of the American Chemical Society, vol. 143, no. 6, pp. 2484-2490, 2021.
[42]
M. M. Juhasz et al., "First spectroscopic study of V-63 at the N=40 island of inversion," Physical Review C : Covering Nuclear Physics, vol. 103, no. 6, 2021.
[43]
J. Shen et al., "First-Principles Observation of Bonded 2D B4C3 Bilayers," ACS Omega, vol. 6, no. 20, pp. 13218-13224, 2021.
[44]
M. Sriubas et al., "Formation of Au nanostructures on the surfaces of annealed TiO2 thin films," Surfaces and interfaces, vol. 25, 2021.
[46]
D. R. Rehn et al., "Gator : A Python-driven program for spectroscopy simulations using correlated wave functions," Wiley Interdisciplinary Reviews. Computational Molecular Science, vol. 11, no. 6, 2021.
[48]
[49]
J. Li et al., "Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4 : Insight from Computational Studies," Journal of Chemical Information and Modeling, vol. 61, no. 5, pp. 2418-2426, 2021.
[50]
V. Savchenko et al., "Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering," Journal of Chemical Physics, vol. 154, no. 21, 2021.
Page responsible:Mårten Ahlquist
Belongs to: Department of Theoretical Chemistry and Biology
Last changed: Feb 16, 2021