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Department of Theoretical Chemistry and Biology

Publications

The 50 latest publications

[1]

Y. Todarwal, "Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures," Doktorsavhandling Stockholm : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2024:2, 2024.

[2]

X. Guo et al., "Achieving low-power single-wavelength-pair nanoscopy with NIR-II continuous-wave laser for multi-chromatic probes," Nature Communications, vol. 13, no. 1, 2022.

[3]

M. Sriubas et al., "Antibacterial Activity of Silver and Gold Particles Formed on Titania Thin Films," Nanomaterials, vol. 12, no. 7, s. 1190, 2022.

[4]

W. Blachucki et al., "Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy," Applied Sciences, vol. 12, no. 3, 2022.

[5]

X. X. Dong et al., "Carrier-envelope-phase measurement of sub-cycle UV pulses using angular photofragment distributions," Communications Physics, vol. 5, no. 1, 2022.

[6]

Y. P. Zhu et al., "Coincidence spectroscopy of molecular normal Auger decay by ultrashort x-ray pulses," Physical Review A: covering atomic, molecular, and optical physics and quantum information, vol. 106, no. 2, 2022.

[7]

D. G. T. Juan Angel och M. S. G. Ahlquist, "Combining intramolecular radical coupling with the Oxide Relay mechanism: Radical Oxide Relay mechanism," (Manuskript).

[8]

T. Fransson et al., Computational Chemistry from Laptop to HPC : A notebook exploration of quantum chemistry. 1. uppl. Stockholm : KTH Royal Institute of Technology, 2022.

[9]

G. Li, "Computational Studies on Homogeneous Water Oxidation Catalysts," Doktorsavhandling Stockholm : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:31, 2022.

[10]

I. E. Brumboiu och T. Fransson, "Core-hole delocalization for modeling x-ray spectroscopies : A cautionary tale," Journal of Chemical Physics, vol. 156, no. 21, 2022.

[11]

T. Wang et al., "Dual-ionic imidazolium salts to promote synthesis of cyclic carbonates at atmospheric pressure," Green Energy and Environment, vol. 7, no. 6, s. 1327-1339, 2022.

[12]

Y. R. Liu et al., "Electron-rotation coupling in UV photodissociation of aligned diatomics," Physical Review Research, vol. 4, no. 1, 2022.

[13]

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.

[14]

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.

[15]

D. G. T. Juan Angel, "From Molecular Catalysts to Hybrid Electrodes: A Theoretical Guide," Doktorsavhandling : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:46, 2022.

[16]

H. Yang et al., "Intramolecular hydroxyl nucleophilic attack pathway by a polymeric water oxidation catalyst with single cobalt sites," Nature Catalysis, vol. 5, no. 5, s. 414-429, 2022.

[17]

T. Liu et al., "Isolation and Identification of Pseudo Seven-Coordinate Ru(III) Intermediate Completing the Catalytic Cycle of Ru-bda Type of Water Oxidation Catalysts," CCS Chemistry, vol. 4, no. 7, s. 2481-2490, 2022.

[18]

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, s. 5910-5920, 2022.

[19]

M. Brand och P. Norman, "Nontrivial spectral band progressions in electronic circular dichroism spectra of carbohelicenes revealed by linear response calculations," Physical Chemistry, Chemical Physics - PCCP, vol. 24, no. 32, s. 19321-19332, 2022.

[20]

D. G. T. Juan Angel och M. S. G. Ahlquist, "Operando condition reaction modeling shows highly dynamic attachment of oligomeric ruthenium catalysts," , 2022.

[21]

F. Qiu et al., "Optical Images of Molecular Vibronic Couplings from Tip-Enhanced Fluorescence Excitation SpectroscopyY," JACS Au, vol. 2, no. 1, s. 150-158, 2022.

[22]

M. van Horn, T. Saue och 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.

[23]

T. Liu et al., "Promoting Proton Transfer and Stabilizing Intermediates in Catalytic Water Oxidation via Hydrophobic Outer Sphere Interactions," Chemistry - A European Journal, 2022.

[24]

A. C. F. Santos et al., "Resonant Auger decay induced by the symmetry-forbidden 1a(1g)? : 6a(1g) transition of the SF6 molecule," Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, vol. 40, no. 4, s. 042801, 2022.

[25]

G. L. S. Rodrigues et al., "Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches," Structural Dynamics, vol. 9, no. 1, 2022.

[26]

J. A. De Gracia Triviño och M. S. G. Ahlquist, "The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts," Topics in catalysis, vol. 65, no. 1-4, s. 383-391, 2022.

[27]

M. Hodecker et al., "Theoretical analysis and comparison of unitary coupled-cluster and algebraic-diagrammatic construction methods for ionization," Journal of Chemical Physics, vol. 156, no. 7, 2022.

[28]

C. Song, "Theoretical Study of Vibronic Spectra of Molecule Systems Generated by Photo- and Electronic Excitations," Licentiatavhandling Stockholm : Kungliga Tekniska högskolan, TRITA-CBH-FOU, 2022:15, 2022.

[29]

L. K. Sørensen et al., "Thermal degradation of optical resonances in plasmonic nanoparticles," Nanoscale, vol. 14, no. 2, s. 433-447, 2022.

[30]

K. Zhengzhong, "Understanding Defect Structures and Host-guest Interactions in Metal-organic Frameworks," Doktorsavhandling : KTH Royal Institute of Technology, TRITA-CBH-FOU, 2022:34, 2022.

[31]

A. L. Dempwolff, M. Hodecker och A. Dreuw, "Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods," Journal of Chemical Physics, vol. 156, no. 5, s. 054114, 2022.

[32]

T. Chen et al., "Where have all the interstellar silicon carbides gone?," Monthly notices of the Royal Astronomical Society, vol. 509, no. 4, s. 5231-5236, 2022.

[33]

C. J. Ohmer et al., "XFEL serial crystallography reveals the room temperature structure of methyl-coenzyme M reductase," Journal of Inorganic Biochemistry, vol. 230, s. 111768, 2022.

[34]

V. Carravetta, R. C. Couto och H. Agren, "X-ray absorption of molecular cations-a new challenge for electronic structure theory," Journal of Physics : Condensed Matter, vol. 34, no. 36, s. 363002, 2022.

[35]

M. Scott et al., "Ab Initio Excited-State Electronic Circular Dichroism Spectra Exploiting the Third-Order Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator," Journal of Physical Chemistry Letters, vol. 12, no. 21, s. 5132-5137, 2021.

[36]

X. Chen, D. Wei och M. S. G. Ahlquist, "Aggregation and Significant Difference in Reactivity Therein : Blocking the CO2-to-CH3OH Reaction," Organometallics, vol. 40, no. 17, s. 3087-3093, 2021.

[37]

S. Samanta et al., "An unexpected role of an extra phenolic hydroxyl on the chemical reactivity and bioactivity of catechol or gallol modified hyaluronic acid hydrogels," Polymer Chemistry, vol. 12, no. 20, s. 2987-2991, 2021.

[38]

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.

[39]

C. Muvva, M. Natarajan Arul och 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, s. 3244, 2021.

[40]

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, s. 17166-17176, 2021.

[41]

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, s. 21594-21603, 2021.

[42]

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, s. 142-142, 2021.

[43]

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, s. 529-539, 2021.

[44]

J.-X. Wang, X. Li och C. Li, "Constructing photochromic diarylethene with NIR-absorption beyond 800 nm," Dyes and pigments, vol. 189, 2021.

[45]

Y. Zhu et al., "Core-Excited Molecules by Resonant Intense X-Ray Pulses Involving Electron-Rotation Coupling," Chinese Physics Letters, vol. 38, no. 5, 2021.

[46]

M. Natarajan Arul, A. Nordberg och 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, s. 2437-2447, 2021.

[47]

C. Gustafsson et al., "Deciphering the Electronic Transitions of Thiophene-Based Donor-Acceptor-Donor Pentameric Ligands Utilized for Multimodal Fluorescence Microscopy of Protein Aggregates," ChemPhysChem, vol. 22, no. 3, s. 323-335, 2021.

[48]

Y. Fu et al., "Defect-Assisted Loading and Docking Conformations of Pharmaceuticals in Metal–Organic Frameworks," Angewandte Chemie International Edition, vol. 60, no. 14, s. 7719-7727, 2021.

[49]

S. K. Pedersen et al., "Dianthracenylazatrioxa[8]circulene : Synthesis, Characterization and Application in OLEDs," Chemistry - A European Journal, vol. 27, no. 45, s. 11609-11617, 2021.

[50]

S. Ganguly et al., "DNA Minor Groove-Induced cis-trans Isomerization of a Near-Infrared Fluorescent Probe," Biochemistry, vol. 60, no. 26, s. 2084-2097, 2021.