Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Marcos A. S. Francisco, Felipe Fantuzzi, Thiago M. Cardozo, Pierre M. Esteves, Bernd Engels, Ricardo R. Oliveira
Summary: This study discusses the design principles and computational investigation of new organometallic platforms containing stable manganese-manganese bonds. The analysis focuses on the metal-carbene interaction and auxiliary coordination to generate short metal-metal bonds, closed-shell singlet multiplicities, and positive singlet-triplet energy gaps. The research identifies two classes of viable synthetic targets with thoroughly investigated electrostructural properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Di Yang, Chunyu Zhao, Ruqian Lian, Lin Yang, Yizhan Wang, Yu Gao, Xu Xiao, Yury Gogotsi, Xudong Wang, Gang Chen, Yingjin Wei
Summary: A method for achieving planar, dendrite-free Li metal growth on Ti3C2Tx MXene is reported, overcoming the barrier of irregular and nonplanar electrodeposition of Li. The prepared Li metal anode demonstrates stable cycling and high capacity retention, making it promising for application in Li metal batteries.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Multidisciplinary
Krzesimir Korona, Michal Terlecki, Iwona Justyniak, Michal Magott, Jan Zukrowski, Arkadiusz Kornowicz, Dawid Pinkowicz, Adam Kubas, Janusz Lewinski
Summary: Paddlewheel-type binuclear complexes with metal-metal bonding have attracted widespread interest due to their electronic structures and potential applications. In this study, the molecular and electronic structures of diiron(II,II) complexes with different ligands were explored, providing insight into the factors controlling their ground-state electronic configuration and structural diversity.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Fedor Y. Naumkin
Summary: Complexes of metal atoms with organic molecules are a class of systems with numerous applications, such as in metal-organic interfaces and organometallic chemistry. This study systematically investigates complexes with second-group metals, focusing on their structure, stability, charge distribution, polarity, and IR spectra. Three groups of isomers with different stability and physisorption or chemisorption characteristics are identified. Nonadditive stabilization in ternary systems and shape alterations of the aromatic component for different isomers and system sizes are also observed.
Article
Green & Sustainable Science & Technology
Shuai Gu, Jiao Kong, Lei Xing, Xiaoran Zhu, Jun Xu, Canyu Chen, Ziyang Zhang
Summary: This study proposes an economically feasible process for regenerating Li-ion battery materials from spent portable electronics batteries. By introducing oxygen nano-bubbles, faster leaching kinetics and higher leaching capacities are achieved. The regenerated cathode material exhibits an ordered structure and excellent electrochemical performance.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Chemistry, Multidisciplinary
Oskar Cheong, Thomas Bornhake, Xinwei Zhu, Michael H. Eikerling
Summary: A computational study was conducted to investigate the impact of solvation on the reduction reaction of CO2 to formic acid and carbon monoxide on Pb(100) and Ag(100) surfaces. The results provide insights into how solvation affects the adsorption energies of reaction intermediates. By applying an explicit solvation scheme using a combined DFT/microkinetic modeling approach, the study reveals the selectivity for CO formation on Ag and HCOOH formation on Pb, resolving the discrepancy between theoretical calculations and experimental observations. The detailed analysis of adsorption energies highlights the significance of the total number of hydrogen bonds formed by HCOO in determining the adsorption strength of intermediates and the electrocatalytic activity. The findings underscore the importance of explicit solvation for understanding adsorption and electrochemical reaction phenomena on metal surfaces.
Article
Electrochemistry
Yin-Ying Ting, Piotr M. Kowalski
Summary: This study tests the performance of the parameter-free DFT+U method in predicting the structural parameters and electronic configuration of three materials. The obtained results are consistent with more computationally demanding methods. The study emphasizes the importance of using a realistic representation of the d orbitals to obtain accurate occupancies and improve the description of the electronic structure.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Valentina Migliorati, Giuseppe Fazio, Simone Pollastri, Alessandra Gentili, Pierpaolo Tomai, Francesco Tavani, Paola D'Angelo
Summary: This study utilizes a synergic approach combining XANES, EXAFS spectroscopies, and QM calculations to investigate the solvation properties of HgCl2 and HgO in DESs. The experimental results show that Hg2+ forms a tetrahedral complex with four chloride ions in DESs, indicating strong interactions between Cl- anions and Hg2+.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Fabio Pichierri
Summary: This study investigates the molecular complex between the auride ion and borane using ab initio calculations and the quantum theory of atoms in molecules (QTAIM). The results show that about 1/3 of the negative charge of Au- is transferred to borane, establishing a mainly covalent shared interaction. The replacement of BH3 by BF3 weakens the interaction strength. Similar trends are observed in isoelectronic complexes with mercury, which are stabilized by weaker interactions. The interaction of AuBH3- with alkali metal ions (Li+ to Cs+) results in neutral complexes stabilized by electrostatic effects.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Multidisciplinary Sciences
Xing-Yu Ma, Hou-Yi Lyu, Kuan-Rong Hao, Yi-Ming Zhao, Xiaofeng Qian, Qing-Bo Yan, Gang Su
Summary: The study discovered 60 stable ferroelectrics in a large family of 2D bimetal phosphates, including 16 ferroelectric metals and 44 ferroelectric semiconductors, with seven multiferroics. The ferroelectricity originates from opposite displacements of bimetal atoms, with coinage metal elements causing larger displacements and polarization. Van der Waals heterostructures based on ferroelectric metals may lead to changes in transport properties.
Letter
Infectious Diseases
Matthew Kennedy, Amandip Sahota, Martin Wiselka, Jeroen J. A. van Kampen, Marion P. G. Koopmans, Julian W. Tang
JOURNAL OF INFECTION
(2019)
Article
Infectious Diseases
Myriam den Oudsten, Jeroen van Kampen, Bart Rijnders, David van de Vijver, Marchina van der Ende
INFECTIOUS DISEASES
(2019)
Article
Immunology
Stephanie Popping, Virgil A. S. H. Dalm, Nadine Luebke, Veronica di Cristanziano, Rolf Kaiser, Charles A. B. Boucher, Jeroen J. A. van Kampen
OPEN FORUM INFECTIOUS DISEASES
(2019)
Article
Immunology
Dominika Klimczak-Tomaniak, Stefan Roest, Jasper J. Brugts, Kadir Caliskan, Isabella Kardys, Felix Zijlstra, Alina A. Constantinescu, Jolanda J. C. Voermans, Jeroen J. A. van Kampen, Olivier C. Manintveld
Article
Hematology
Sandra Cohen, Jean Roy, Silvy Lachance, Jean-Sebastien Delisle, Anne Marinier, Lambert Busque, Denis-Claude Roy, Frederic Barabe, Imran Ahmad, Nadia Bambace, Lea Bernard, Thomas Kiss, Philippe Bouchard, Pierre Caudrelier, Severine Landais, Fannie Larochelle, Jalila Chagraoui, Bernhard Lehnertz, Sophie Corneau, Elisa Tomellini, Jeroen J. A. van Kampen, Jan J. Cornelissen, Maude Dumont-Lagace, Megane Tanguay, Qi Li, Sebastien Lemieux, Peter W. Zandstra, Guy Sauvageau
LANCET HAEMATOLOGY
(2020)
Article
Biochemical Research Methods
Alessia Bertoldi, Vanessa D'Urbano, Isabella Bon, Annelies Verbon, Casper Rokx, Charles Boucher, Jeroen J. A. van Kampen, Rob A. Gruters, Giorgio Gallinella, Leonardo Calza, Tokameh Mahmoudi, Elisa De Crignis, Maria Carla Re
JOURNAL OF VIROLOGICAL METHODS
(2020)
Letter
Infectious Diseases
Yang Liu, Tommy T. Y. Lam, Florence Y. L. Lai, Mel Krajden, Steven J. Drews, Todd F. Hatchette, Pieter L. A. Fraaij, Jeroen J. A. van Kampen, Darmaa Badarch, Pagbajabyn Nymadawa, Kok Keng Tee, Hong Kai Lee, Evelyn S. C. Koay, Lance Jennings, Marion Koopmans, Julian W. Tang
JOURNAL OF INFECTION
(2020)
Article
Surgery
Rogier A. S. Hoek, Olivier C. Manintveld, Michiel G. H. Betjes, Merel E. Hellemons, Leonard Seghers, Jeroen A. A. Van Kampen, Kadir Caliskan, Jacquelinevan de Wetering, Martijnvan den Hoogen, Herold J. Metselaar, Dennis A. Hesselink
TRANSPLANT INTERNATIONAL
(2020)
Article
Virology
Alina Kirichenko, Ilya Lapovok, Pavel Baryshev, David A. M. C. van de Vijver, Jeroen J. A. van Kampen, Charles A. B. Boucher, Dimitrios Paraskevis, Dmitry Kireev
Article
Multidisciplinary Sciences
Corine H. GeurtsvanKessel, Nisreen M. A. Okba, Zsofia Igloi, Susanne Bogers, Carmen W. E. Embregts, Brigitta M. Laksono, Lonneke Leijten, Casper Rokx, Bart Rijnders, Janette Rahamat-Langendoen, Johannes P. C. van den Akker, Jeroen J. A. van Kampen, Annemiek A. van der Eijk, Rob S. van Binnendijk, Bart Haagmans, Marion Koopmans
NATURE COMMUNICATIONS
(2020)
Article
Medicine, Research & Experimental
Werner J. D. Ouwendijk, Henk-Jan Van den Ham, Mark W. Delany, Jeroen J. A. van Kampen, Gijsbert P. van Nierop, Tamana Mehraban, Fatiha Zaaraoui-Boutahar, Wilfred F. J. van IJcken, Judith M. A. van den Brand, Rory D. de Vries, Arno C. Andeweg, Georges M. G. M. Verjans
Article
Microbiology
Ivo Hoefnagels, Josephine van de Maat, Jeroen J. A. van Kampen, Annemarie van Rossum, Charlie Obihara, Gerdien A. Tramper-Stranders, Astrid P. Heikema, Willem de Koning, Anne-Marie van Wermerskerken, Deborah Horst-Kreft, Gertjan J. A. Driessen, Janine Punt, Frank J. Smit, Andrew Stubbs, Jeroen G. Noordzij, John P. Hays, Rianne Oostenbrink
Summary: This study found high rates of viral detection and co-infection in children with lower respiratory tract infections (LRTIs), but no significant associations between respiratory microbiome profiles and hospitalization.
Review
Virology
S. Reshwan K. Malahe, Jeroen J. A. van Kampen, Olivier C. C. Manintveld, Rogier A. S. Hoek, Caroline M. M. den Hoed, Carla C. C. Baan, Marcia M. L. Kho, Georges M. G. M. Verjans
Summary: Solid organ transplant recipients (SOTRs) face a high risk of human herpesvirus (HHV)-related morbidity and mortality due to immunosuppressive therapy. We aim to increase awareness of the HHV disease burden in SOTRs by providing an overview of current prevention and management strategies from the literature and guidelines. We discuss challenges in prevention, treatment, and future perspectives.
Review
Medicine, General & Internal
E. M. Jongbloed, M. A. W. Hermans, M. Wabbijni, J. J. A. van Kampen, J. A. M. van Laar
NETHERLANDS JOURNAL OF MEDICINE
(2020)
Article
Immunology
Stephanie Popping, Brooke Nichols, Bait Rijnders, Jeroen van Kampen, Annelies Verbon, Charles Boucher, David van de Vijver
JOURNAL OF VIRUS ERADICATION
(2019)