Radial Kohn-Sham problem via integral-equation approachWe present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"odinger equation as an integral equation relying heavily on…Jānis Užulis, Andris Gulans·Feb 1, 2022SaveLearn
Phase diagram of the two-component bosonic system with pair hopping in synthetic dimensionWe systematically study the ground-state phase diagrams and the demixing effect of a two-dimensional two-component bosonic system with pair hopping in synthetic dimension by using the cluster…Chenrong Liu, Zhi Lin·Jan 24, 2022SaveLearn
Femtosecond rotational dynamics of D2 molecules in superfluid helium nanodropletsRotational dynamics of D2 molecules inside helium nanodroplets is induced by a moderately intense femtosecond (fs) pump pulse and measured as a function of time by recording the yield of HeD+…Junjie Qiang, Lianrong Zhou, Peifen Lu et al.·Jan 23, 2022SaveLearn
Characterization of the Magnetism and Conformation of Single Porphyrin Molecules Adsorbed on Surfaces, and Artificial Graphene NanoflakesMy thesis mostly focusses on the systems of porphyrin molecules adsorbed on single-crystalline metallic surfaces. Cyclic tetrapyrrole porphyrins play key roles in many important chemical and…Qiushi Zhang·Jan 18, 2022SaveLearn
Polyhedral Metal Nanoparticles with Cubic Lattice: Theory of Structural PropertiesWe examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face centered (fcc) and body centered (bcc) cubic lattices, which are confined by facets characterized by…Klaus E. Hermann·Jan 18, 2022SaveLearn
A versatile setup for studying size and charge-state selected polyanionic nanoparticlesUsing the example of metal clusters, an experimental setup and procedure is presented, which allows for the generation of size and charge-state selected polyanions from monoanions in a molecular…K. Raspe, M. Müller, N. Iwe et al.·Jan 17, 2022SaveLearn
Simulating a Catalyst induced Quantum Dynamical Phase Transition of a Heyrovsky reaction with different models for the environmentThrough an appropriate election of the molecular orbital basis, we show analytically that the molecular dissociation occurring in a Heyrovsky reaction can be interpreted as a Quantum Dynamical Phase…Fabricio S. Lozano-Negro, Marcos A. Ferreyra-Ortega, Denise Bendersky et al.·Jan 7, 2022SaveLearn
Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifsA computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular…Manoj Settem, Riccardo Ferrando, Alberto Giacomello·Dec 24, 2021SaveLearn
Laser-induced fluorescence based characterization method for aggregation behavior of rhodamine B (RhB) in water, ethanol, and propanolIn this work, the aggregation behaviour of RhB has been studied with the change in the concentration of the RhB dye in water, ethanol and propanol using absorption and laser induced fluorescence…Seikh Mustafa Radiul, Jugal Chowdhury, Angana Goswami et al.·Nov 24, 2021SaveLearn
Neutral Helium Microscopy (SHeM): A ReviewNeutral helium atom microscopy, also referred to as scanning helium microscopy and commonly abbreviated SHeM or NAM (neutral atom microscopy), is a novel imaging technique that uses a beam of neutral…Adrià Salvador Palau, Sabrina Daniela Eder, Gianangelo Bracco et al.·Nov 24, 2021SaveLearn
Quantum-State-Sensitive Detection of Alkali Dimers on Helium Nanodroplets by Laser-Induced Coulomb ExplosionRubidium dimers residing on the surface of He nanodroplets are doubly ionized by an intense fs laser pulse leading to fragmentation into a pair of Rb+ ions. We show that the kinetic…Henrik H. Kristensen, Lorenz Kranabetter, Constant A. Schouder et al.·Nov 24, 2021SaveLearn
Photoelectron Circular Dichroism of a Model Anionic SystemPhotoelectron circular dichroism in the one-photon detachment of a model methane-like chiral anionic system is studied theoretically by the single center method. The computed chiral asymmetry,…Anton N. Artemyev, Eric Kutscher, Philipp V. Demekhin·Nov 21, 2021SaveLearn
Calculation of Electric Quadrupole Linestrengths for Diatomic Molecules: Application to the H2, CO, HF and O2 MoleculesWe present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and line strengths for general open-shell diatomic molecules in the general purpose…Wilfrid Somogyi, Sergey N. Yurchenko, Andrey Yachmenev·Nov 10, 2021SaveLearn
Planar Hexacoordinate SiliconThe occurrence of planar hexacoordination is very rare in cluster chemistry, particularly for main group elements. We report here a class of planar hexacoordinate silicon (phSi) in the global minimum…Chen Chen, Meng-hui Wang, Sudip Pan et al.·Nov 8, 2021SaveLearn
Rigorous electron affinity determination of complex heavy atoms and fullerene moleculesRegge-pole calculated low-energy electron elastic total cross sections (TCSs) for complex heavy atoms and fullerene molecules are characterized generally by ground, metastable, and excited…Zineb Felfli, Alfred Z. Msezane·Nov 5, 2021SaveLearn
Wafer-scale, full-coverage, acoustic self-limiting assembly of particles on flexible substratesSelf-limiting assembly of particles represents the state-of-the-art controllability in nanomanufacturing processes where the assembly stops at a designated stage1,2, providing a desirable platform…Liang Zhao, Bchara Sidnawi, Jichao Fan et al.·Oct 31, 2021SaveLearn
New infrared spectra of CO2-Ne: fundamental for CO2-22Ne isotopologue, intermolecular bend, and symmetry breaking of the intramolecular CO2 bendThe infrared spectrum of the weakly-bound CO2-Ne complex is studied in the region of the carbon dioxide nu3 fundamental vibration (~2350 cm-1), using a tunable OPO laser source to probe a pulsed…A. J. Barclay, A. R. W. McKellar, N. Moazzen-Ahmadi·Oct 31, 2021SaveLearn
M(BO)k+1- Anions: Novel Superhalogens Based on Boronyl LigandsSuperhalogens have been a subject of continuous attraction for the last four decades due to their unusual structures and interesting applications. In the quest for new superhalogens based on boronyl…Ambrish Kumar Srivastava·Oct 7, 2021SaveLearn
Real space visualization of entangled excitonic states in charged molecular assembliesEntanglement of excitons holds great promise for the future of quantum computing, which would use individual molecular dyes as building blocks of their circuitry. Even though entangled excitonic…Jiří Doležal, Sofia Canola, Prokop Hapala et al.·Oct 1, 2021SaveLearn
The MC-QTAIM: A framework for extending the atoms in molecules analysis beyond purely electronic systemsThe quantum theory of atoms in molecules, QTAIM, is employed to identify AIM and quantify their interactions through the partitioning of molecule into atomic basins in the real space and it is…Shant Shahbazian·Sep 30, 2021SaveLearn
Kinetics and Nucleation Dynamics in Ion-Seeded Atomic ClustersThe time-dependent kinetics of formation and evolution of nano-size atomic clusters is investigated and illustrated with the nucleation dynamics of ion-seed ArnH+ particles. The rates of growth…M. G. Rozman, M. Bredice, J. Smucker et al.·Sep 19, 2021SaveLearn
Time-Resolved Vibrational Spectroscopy to Measure Lifetime of the E3g(v=3) state of Molecular IodineThe lifetime of the E3g(v=3) state of molecular iodine was measured in the gas phase at room temperature. The E3g state was selectively populated by two sequential nanosecond pulse…Sanjib Thapa, Lok Pant, Briana Vamosi et al.·Sep 6, 2021SaveLearn
3-Aminopropanol: polymolecular structures that determine unique solvation motifsIntermolecular bonding of 3-aminopropanol (3-AP) molecules is discussed in comparison to 2-aminopropanol (2-AP) and 2-aminoethamol (2-AE). The consideration is based on the results of nonempirical…Yulia V. Novakovskaya·Sep 4, 2021SaveLearn
A New "Non-energetic" Route to Complex Organic Molecules in Astrophysical Environments: The C + H2O → H2CO Solid-state ReactionThe solid-state reaction C + H2O → H2CO was studied experimentally following the codeposition of C atoms and H2O molecules at low temperatures. In spite of the reaction barrier…Alexey Potapov, Serge Krasnokutski, Cornelia Jäger et al.·Aug 14, 2021SaveLearn
Investigation of the Carbon Monoxide Dication Lifetime Using (CO)2 Dimer FragmentationThe fragmentation of carbon monoxide dimers induced by collisions with low energy Ar9+ ions is investigated using the COLTRIMS technique. The presence of a neighbor molecule in the dimer serves…A. Méry, X. Fléchard, S. Guillous et al.·Jul 19, 2021SaveLearn