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The 50 latest publications

M. Sriubas et al., "Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films," Nanomaterials, vol. 12, no. 7, pp. 1190, 2022.
G. Li, "Computational Studies on Homogeneous Water Oxidation Catalysts," Doctoral thesis Stockholm : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:31, 2022.
Y. R. Liu et al., "Electron-rotation coupling in UV photodissociation of aligned diatomics," Physical Review Research, vol. 4, no. 1, 2022.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
J.-X. Wang, X. Li and C. Li, "Constructing photochromic diarylethene with NIR-absorption beyond 800 nm," Dyes and pigments, vol. 189, 2021.
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.
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.
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.
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.
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.
F. Gel'mukhanov et al., "Dynamics of resonant x-ray and Auger scattering," Reviews of Modern Physics, vol. 93, no. 3, 2021.
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.
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.
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.
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.
J. Shen et al., "First-Principles Observation of Bonded 2D B4C3 Bilayers," ACS Omega, vol. 6, no. 20, pp. 13218-13224, 2021.
M. Sriubas et al., "Formation of Au nanostructures on the surfaces of annealed TiO2 thin films," Surfaces and interfaces, vol. 25, 2021.
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.
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.
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