Article
Chemistry, Inorganic & Nuclear
Xuewen Zhang, Longfei Li, Zeyu Wu, Huajie Zhu, Yaoming Xie, Henry F. Schaefer
Summary: Recent experimental studies have allowed for isomer-selective identification of picolyl radicals and their congeners, with theoretical ionization potentials showing good agreement with experimental results. Rules for predicting vertical ionization potentials and relative energies have been proposed, indicating higher E-VIE values for radicals with a larger percentage of SOMO orbitals on atoms with greater electronegativities. The structures of isomers are highly dependent on heteroatoms, with variations in C-C bond distances and bonding patterns noted as heteroatoms become heavier.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Benjamin A. Laws, Zachariah D. Levey, Timothy W. Schmidt, Stephen T. Gibson
Summary: In this study, a multifaceted approach was used to investigate the CH2CN- dipole-bound state, leading to precise numerical values and a complete model for further astronomical implications, showing good agreement with the diffuse interstellar band at wavelength 8040.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Spectroscopy
Min Zhou, Mei-Qi Guo, Jie Yu, Shuo Chai, Shu-Lin Cong
Summary: The study investigates the influence of molecular alignment and orientation on the photoelectron characteristics in the resonance-enhanced multiphoton ionization process, revealing that molecular pre-alignment and pre-orientation have different effects on photoionization.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Oliver J. Harper, Berenger Gans, Jean-Christophe Loison, Gustavo A. Garcia, Helgi R. Hrodmarsson, Severine Boye-Peronne
Summary: The absolute photoionization cross section of NH2 radical has been measured for the first time in this study at two photon energies, which will aid in refining current astrophysical models by scaling the total ion yield and providing valuable insight into the photochemical processes.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Particles & Fields
L. Cardani, I. Colantoni, A. Cruciani, F. De Dominicis, G. D'Imperio, M. Laubenstein, A. Mariani, L. Pagnanini, S. Pirro, C. Tomei, N. Casali, F. Ferroni, D. Frolov, L. Gironi, A. Grassellino, M. Junker, C. Kopas, E. Lachman, C. R. H. McRae, J. Mutus, M. Nastasi, D. P. Pappas, R. Pilipenko, M. Sisti, V. Pettinacci, A. Romanenko, D. Van Zanten, M. Vignati, J. D. Withrow, N. Z. Zhelev
Summary: Researchers discovered that radioactivity can cause decoherence and errors in the implementation of superconducting quantum processors. They measured the levels of radioactivity in a typical laboratory environment and in commonly used materials for superconducting qubits. Through simulation, they predicted the impact rate and energy release in qubit chips from different sources, and proposed strategies to mitigate these effects in a radio-pure environment.
EUROPEAN PHYSICAL JOURNAL C
(2023)
Article
Chemistry, Physical
Schuyler P. Lockwood, Ricardo B. Metz
Summary: The bond strength and photodissociation dynamics of MgI+ are studied using theory, photodissociation spectroscopy, and photofragment velocity map imaging. The photodissociation spectrum of MgI+ shows a broad and unstructured profile from 17,000 to 21,500 cm(-1), with perpendicular anisotropy observed in the photofragment images. Bond dissociation energy is determined to be 203.0 +/- 1.8 kJ/mol (2.10 +/- 0.02 eV) at 17,000 +/- 150 cm(-1). Resonance enhanced two-photon dissociation is observed at photon energies of 33,000-41,000 cm(-1), leading to the formation of exclusively I+ fragments.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, Nina Ignatova, Alexander Foehlisch, Faris Gelmukhanov, Victor Kimberg
Summary: We propose a time-dependent theory for calculating non-resonant x-ray emission spectrum (XES) and normal Auger spectrum (NAS), which is based on a fully quantum description of nuclear dynamics using the vibrational wave packet concept. We compare two formulations of the time-dependent theory and find that spectral integration over the electron energy continuum is more efficient for numerical simulations. We demonstrate the effectiveness of our approach using the example of non-resonant x-ray emission from a water molecule.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
William Z. van Benschoten, James J. Shepherd
Summary: The density matrix quantum Monte Carlo (DMQMC) method stochastically samples the exact N-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC (IP-DMQMC) method that allows for the sampling of a temperature range within a single calculation, reducing the computational cost.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Zhiwen Luan, Yanlin Fu, Yuxin Tan, Yaling Wang, Baokun Shan, Jie Li, Xiaoguo Zhou, Wentao Chen, Lijie Liu, Bina Fu, Dong H. Zhang, Xueming Yang, Xingan Wang
Summary: A comprehensive understanding of dissociation mechanisms is crucial in small molecule photochemistry. This study investigates the photodissociation dynamics of H2S+ near 337 nm and reveals significant changes in product distributions within a small excitation energy range. The analysis based on full-dimensional potential energy surfaces identifies nonadiabatic pathways as responsible for the observed variation in product distributions. This study provides in-depth insight into nonadiabatic dynamics in photochemistry.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Analytical
Xiangkun Wu, Zeyou Pan, Sasa Bjelic, Patrick Hemberger, Andras Bodi
Summary: In this study, the thermal decomposition of vanillin was investigated using photoelectron photoion coincidence spectroscopy. The products and intermediates were identified, and bimolecular reactions were discussed. The findings provide important insights for process design involving vanillin and similar feedstocks.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Biochemistry & Molecular Biology
Bernard Baituti, Sebusi Odisitse
Summary: The S-2 state in the oxygen-evolving complex of photosystem II produces two basic electron paramagnetic resonance signal types, with a focus on determining the spin states of the g4.1 signal at X-band frequencies. The multiline signal arises from a spin 1/2 center, while the g4.1 signal is proposed to originate from a spin 5/2 center with rhombic distortion. The experimental data support the g4.1 signal as originating from a near rhombic spin 5/2 of the S-2 state of the PSII manganese cluster.
Article
Chemistry, Physical
Giuseppe Mattioli, Lorenzo Avaldi, Paola Bolognesi, John D. Bozek, Mattea C. Castrovilli, Jacopo Chiarinelli, Alicja Domaracka, Suvasthika Indrajith, Sylvain Maclot, Aleksandar R. Milosavljevi, Chiara Nicolafrancesco, Patrick Rousseau
Summary: The properties of mixed water-uracil nanoaggregates were investigated through core electron-photoemission measurements and atomistic simulations, revealing a complex atomistic description of the molecular structure and organization. The unique skeletal features of uracil contribute to the core-shell-like structure of the mixed clusters, distinct from typical solid-state hydration or liquid solvation models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Georgi Popov, Goran Bacic, Charlotte Van Dijck, Laura S. Junkers, Alexander Weiss, Miika Mattinen, Anton Vihervaara, Mykhailo Chundak, Pasi Jalkanen, Kenichiro Mizohata, Markku Leskela, Jason D. Masuda, Sean T. Barry, Mikko Ritala, Marianna Kemell
Summary: Atomic layer deposition (ALD) offers excellent film uniformity and conformality for the deposition of mixed-halide perovskite films. However, ALD is only capable of depositing iodine-based halide perovskites and lacks processes for other halides. In this study, six new low temperature ALD processes for PbCl2 and PbBr2 deposition are described, which are crucial steps for depositing mixed-halide perovskites with ALD.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Rajat K. Chaudhuri, Sudip Chattopadhyay
Summary: The study proposes a mechanism for the sequential formation of poly-cyclic aromatic hydrocarbon (PAH) dication in the interstellar medium (ISM) and provides conclusions by measuring single-ionization and double-ionization energies, which are consistent with existing literature findings. It predicts the unlikely formation and fragmentation of dication in systems such as benzene and conjugated polyenes in the ISM H I regions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Michael Epshtein, Bruno Nunes Cabral Tenorio, Marta L. Vidal, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Anna I. Krylov, Sonia Coriani, Stephen R. Leone
Summary: Tabletop X-ray spectroscopy measurements and ab initio calculations are used to investigate the influence of the bromine atom on carbon core-valence transitions in the bromobenzene cation. The results show that replacing a hydrogen atom with a bromine atom in benzene shifts the transition energy in the X-ray spectrum. Moreover, the X-ray spectrum of the bromobenzene cation is dominated by two intense transitions, which are enhanced compared to the neutral bromobenzene.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Stephanie N. Choing, Aaron J. Francis, Graham Clendenning, Michael S. Schuurman, Roger D. Sommer, Isaac Tamblyn, Walter W. Weare, Tanja Cuk
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Simon P. Neville, Vitali Averbukh, Serguei Patchkovskii, Marco Ruberti, Renjie Yun, Majed Chergui, Albert Stolow, Michael S. Schuurman
FARADAY DISCUSSIONS
(2016)
Article
Chemistry, Physical
Ryan J. MacDonell, Oliver Schalk, Ting Geng, Richard D. Thomas, Raimund Feifel, Tony Hansson, Michael S. Schuurman
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Simon P. Neville, Vitali Averbukh, Marco Ruberti, Renjie Yun, Serguei Patchkovskii, Majed Chergui, Albert Stolow, Michael S. Schuurman
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Simon P. Neville, Yanmei Wang, Andrey E. Boguslavskiy, Albert Stolow, Michael S. Schuurman
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Physical
Simon P. Neville, Vitali Averbukh, Serguei Patchkovskii, Marco Ruberti, Renjie Yun, Majed Chergui, Albert Stolow, Michael S. Schuurman
FARADAY DISCUSSIONS
(2016)
Article
Physics, Multidisciplinary
Xiaoyan Ding, M. Haertelt, S. Schlauderer, M. S. Schuurman, A. Yu. Naumov, D. M. Villeneuve, A. R. W. McKellar, P. B. Corkum, A. Staudte
PHYSICAL REVIEW LETTERS
(2017)
Article
Chemistry, Physical
Serguei Patchkovskii, Michael S. Schuurman
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Chemistry, Physical
Oliver Schalk, Michael S. Schuurman, Guorong Wu, Peter Lang, Melanie Mucke, Raimund Feifel, Albert Stolow
JOURNAL OF PHYSICAL CHEMISTRY A
(2014)
Article
Physics, Multidisciplinary
Kwanghsi Wang, Vincent McKoy, Paul Hockett, Michael S. Schuurman
PHYSICAL REVIEW LETTERS
(2014)
Article
Multidisciplinary Sciences
Heide Ibrahim, Benji Wales, Samuel Beaulieu, Bruno E. Schmidt, Nicolas Thire, Emmanuel P. Fowe, Eric Bisson, Christoph T. Hebeisen, Vincent Wanie, Mathieu Giguere, Jean-Claude Kieffer, Michael Spanner, Andre D. Bandrauk, Joseph Sanderson, Michael S. Schuurman, Francois Legare
NATURE COMMUNICATIONS
(2014)
Proceedings Paper
Computer Science, Interdisciplinary Applications
H. Ibrahim, S. Beaulieu, V. Wanie, T. Endo, B. Wales, X. -M. Tong, M. S. Schuurman, J. Sanderson, F. Legare
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017)
(2017)
Article
Optics
Serguei Patchkovskii, Michael S. Schuurman
Article
Chemistry, Physical
Kwanghsi Wang, Vincent McKoy, Paul Hockett, Albert Stolow, Michael S. Schuurman
CHEMICAL PHYSICS LETTERS
(2017)
Proceedings Paper
Engineering, Electrical & Electronic
Heide Ibrahim, Benji Wales, Samuel Beaulieu, Bruno E. Schmidt, Nicolas Thire, Eric Bisson, Christoph T. Hebeisen, Vincent Wanie, Mathieu Giguere, Jean-Claude Kieffer, Michael Spanner, Andre D. Bandrauk, Michael S. Schuurman, Joseph Sanderson, Francois Legare
XXIX INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC, AND ATOMIC COLLISIONS (ICPEAC2015), PTS 1-12
(2015)