Article
Chemistry, Multidisciplinary
Song Yu, Pascal Vermeeren, Trevor A. Hamlin, F. Matthias Bickelhaupt
Summary: The study demonstrates that an external electric field along the reaction axis enhances electrostatic and orbital interactions, lowering the reaction barrier. However, a field perpendicular to the reaction axis stabilizes only one stereoisomer pathway of the reaction.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Review
Crystallography
Niall J. English
Summary: Elucidating the mechanisms of molecular solidification in both homo- and heterogeneous systems, especially the effect of external applied fields like electric fields, is crucial for understanding natural phenomena, conducting state-of-the-art experiments, and optimizing industrial processes.
Review
Chemistry, Physical
Shiyue Wu, Xiaoqing Yang, Heng Jing, Yue Chu, Jianping Yuan, Zhanxia Zhu, Kama Huang
Summary: In this study, the effect of external electric fields on the interaction between sulfur dioxide and water was investigated using density functional theory (DFT) and molecular dynamics (MD) methods. The results showed that the electric field reduces the binding energy between sulfur dioxide and water, inhibits the diffusion of sulfur dioxide, and decreases its solubility.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Review
Crystallography
Niall J. English
Summary: This article discusses the impact of externally applied electric fields on the properties of crystals, focusing on the role of thermodynamic and kinetic processes in crystals and providing a framework for predictive molecular design to enhance understanding of field crystals.
Article
Chemistry, Physical
Shanchao Tan, Hongyu Shi, Xin Du, Kunpeng Wang, Haijun Xu, Junhua Wan, Ke Deng, Qingdao Zeng, Yuhong Liu
Summary: Controlling friction by the electric field is a promising approach to improve the tribological performance. This study demonstrates the effective control of assembly structure and microscale superlubricity of a host-guest assembly using the electric field. The assembly behaviors of fullerene derivatives at different probe biases are characterized using STM and DFT techniques, and the controllability of the friction coefficient is confirmed by AFM. The insights gained from this research not only contribute to the understanding of the host-guest assembly mechanism controlled by the electric field, but also promote the application of fullerene in MEMS.
Article
Chemistry, Multidisciplinary
Zhipeng Hou, Yadong Wang, Xiaoming Lan, Sai Li, Xuejin Wan, Fei Meng, Yangfan Hu, Zhen Fan, Chun Feng, Minghui Qin, Min Zeng, Xichao Zhang, Xiaoxi Liu, Xuewen Fu, Guanghua Yu, Guofu Zhou, Yan Zhou, Weisheng Zhao, Xingsen Gao, Jun-ming Liu
Summary: This paper reports an electric-field-driven cascading transition of skyrmion clusters in a nanostructured ferromagnetic/ferroelectric multiferroic heterostructure. The transition is non-volatile and reversible, and it is achieved by modifying both the interfacial Dzyaloshinskii-Moriya interaction and effective uniaxial anisotropy through strain mediation. This study not only provides a new direction for constructing low-power-consuming, non-volatile, and multi-bit skyrmionic devices, but also offers valuable insights into the fundamental physics of voltage manipulation of skyrmion clusters.
ADVANCED MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Yukiya Umeta, Hiroshi Suga, Mihiro Takeuchi, Shushu Zheng, Takatsugu Wakahara, Yasuhisa Naitoh, Kazuhito Tsukagoshi
Summary: The study presents the principle experiment for driving a single-fullerene switch using a self-assembling fullerene nanowire. The C60 nanowire exhibited negative differential resistance (NDR) and two-state resistance switching, which was generated by local polymerization and depolymerization among the C60 molecules.
ACS APPLIED NANO MATERIALS
(2021)
Article
Multidisciplinary Sciences
Yaolong Zhang, Bin Jiang
Summary: This study proposes a universal field-induced recursively embedded atom neural network (FIREANN) model that incorporates the effects of external fields on chemical structure and reactivity into machine learning models, demonstrating its potential for efficient first-principles modeling of complicated systems.
NATURE COMMUNICATIONS
(2023)
Article
Thermodynamics
Mingdong Ju, Bin Li, Wei Xiang, Zhentao Wang, Junfeng Wang
Summary: The electro-deformation and breakup dynamics of nanoparticle-laden droplets under electric fields were investigated using molecular dynamics simulations. It was found that SiO2 nanoparticles can stabilize the droplets and improve their stability. The droplet stability is higher under alternating current fields compared to direct current fields, and increasing the AC frequency enhances stability. These findings are valuable for optimizing the design of compact and efficient oil-water separators.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Chemistry, Physical
Xiangqian Wang, Haiyan Wang, Lifeng Zheng, Chun Zhu, Jin-Xia Liang
Summary: The study systematically investigates Mn-corrolazine-catalyzed CH(4)oxidation and the regulation of its oriented external electric fields using first-principle calculations. The results show that when an external electric field is applied, the reactant and transition state of the oxidation reaction are stabilized, leading to a decrease in activation energy.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Hooman Hadidi, Reza Kamali
Summary: In this study, non-equilibrium molecular dynamics simulations were used to investigate the effects of external electric fields on the gating mechanism and water permeability of human aquaporin-2 (AQP2). The results showed that different directions of the electric field can lead to varied conformations of the selectivity filter region in AQP2, affecting water molecule translocation and permeability.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Linyang Dan, Kai Zhang, Zhengyong Huang, Feipeng Wang, Qiang Wang, Jian Li
Summary: In this work, molecular dynamics simulations were conducted to investigate the drift mechanisms of ions and local structure evolution in biological dielectric liquids under external electric fields. The study revealed that the drift velocities of ions increased nonlinearly with the addition of static electric fields and the structural cages formed by biological dielectric molecules played a role in reducing ion transport.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Luka Dordevic, Lorenzo Casimiro, Nicola Demitri, Massimo Baroncini, Serena Silvi, Francesca Arcudi, Alberto Credi, Maurizio Prato
Summary: The study focused on the multi-functionalization and isomer-purity of fullerenes, presenting a light-responsive tether with azobenzene photoswitch for controlling the synthesis and distribution of bis-adducts. The results provide a new approach for controlling the covalent bis-functionalization of C60 through regulating the azobenzene photoswitch.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Xinyue Wang, Cong Shen, Jingping Li, Meixia Zhang, Peng Song
Summary: This study investigated the effect of an electric field on the photovoltaic properties of triphenylamine-based sensitizers and compared the parameters at different field intensities. The results demonstrated that the electric field could effectively adjust the molecule's photoelectric properties. The analysis showed that the field strengthened electronic communication, promoted charge transfer, and resulted in favorable energy level shifts, leading to enhanced photovoltaic performance.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Robin Francotte, Tom J. P. Irons, Andrew M. Teale, Frank de Proft, Paul Geerlings
Summary: This study proposes an extension of conceptual DFT to include the influence of an external magnetic field. The behavior of main group atoms under different magnetic field strengths is analyzed, and it is discovered that the periodicity of atomic properties changes in the presence of a strong magnetic field.
Letter
Multidisciplinary Sciences
Ben Joseph R. Cuyacot, Cina Foroutan-Nejad
Article
Multidisciplinary Sciences
Shahin Sowlati-Hashjin, Vojtech Sadek, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad
Summary: This study discovered a novel collective interaction and introduced a measure to characterize the extent of collective versus pairwise bonding. It found that collective interactions are common among organometallic compounds and can approach zero in certain cases.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Jaya Mehara, Adarsh Koovakattil Surendran, Teun van Wieringen, Deeksha Setia, Cina Foroutan-Nejad, Michal Straka, Lubomir Rulisek, Jana Roithova
Summary: Gold(II) complexes are not commonly used in catalyzing chemical transformations due to their easy oxidation or reduction to more stable gold(III) or gold(I) complexes. In this study, we investigated the thermodynamics, stability, and spectral properties of [Au-II(L)(X)](+) complexes (L=ligand, X=halogen) in the gas phase. It was found that bidentate and tridentate ligands with nitrogen donor atoms are the best choices for stabilizing gaseous [Au-II(L)(X)](+) complexes. Quantum chemical calculations revealed that the molecular and electronic structures, as well as the spectroscopic properties, of the investigated gold(II) complexes are similar to those of stable copper(II) complexes.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Andrew J. McNeece, Adam Jaros, Enrique R. Batista, Ping Yang, Brian L. Scott, Benjamin L. Davis
Summary: This paper provides a detailed account of the use of hydrazine as a hydrogen carrier for long duration energy storage and the development of an efficient catalytic production cycle by displacing hydrazine from the metal coordination sphere.
Article
Chemistry, Multidisciplinary
Craig S. Day, Cuong Dat Do, Carlota Odena, Jordi Benet-Buchholz, Liang Xu, Cina Foroutan-Nejad, Kathrin H. Hopmann, Ruben Martin
Summary: In this study, we report the synthesis of highly reduced bipyridyl magnesium complexes and the first stable organic magnesium electride supported by quantum mechanical computations and X-ray diffraction. These complexes act as unconventional homogeneous reductants due to their high solubility, modular redox potentials, and formation of insoluble, non-coordinating byproducts. The applicability of these reductants is demonstrated by accessing low-valent (bipy)2Ni(0) species that are otherwise challenging to access.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Erik Andris, Michal Straka, Jan Vrana, Ales Ruliska, Jana Roithova, Lubomir Rulisek
Summary: Gold(I) centers can form moderately strong (Au...H) hydrogen bonds with tertiary ammonium groups, but similar hydrogen bonding interactions with isoelectronic silver(I) or copper(I) centers are unknown. The replacement of Cl with Br or I in 3AuCl(+) had only a small effect on the Au...H bond strength. Experimental and computational results showed that the Ag...H and Cu...H interactions were only marginal in the complexes studied, while a Cl...H hydrogen bond was formed. However, when less flexible ligands were used, the presence of Ag...H and Cu...H hydrogen bonds with similar strength to the Au...H bond in 3AuCl(+) was predicted.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Organic
Cina Foroutan-Nejad
Summary: This study questions the validity of paratropic currents as a measure of antiaromaticity among monocyclic hydrocarbons. It demonstrates that while hydrocarbon radical ions exhibit strong paratropic currents, they often gain extra stabilization through cyclic conjugation compared to their acyclic counterparts.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Editorial Material
Multidisciplinary Sciences
Vojtech Sadek, Shahin Sowlati-Hashjin, SeyedAbdolreza Sadjadi, Mikko Karttunen, Angel Martin-Pendas, Cina Foroutan-Nejad
NATURE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Adam Jaros, Mahdi Sasar, Lucie Tuckova, Esmaeil Farajpour Bonab, Zahra Badri, Michal Straka, Cina Foroutan-Nejad
Summary: This paper proposes and provides an in silico proof of concept for a spinristor, which combines a spin-filter and a memristor in a single molecule for in-memory processing. The system can function as a switching rectifier, serving as both a memristor and a spin-filter.
ADVANCED ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Gabriel Merino, Miquel Sola, Israel Fernandez, Cina Foroutan-Nejad, Paolo Lazzeretti, Gernot Frenking, Harry L. Anderson, Dage Sundholm, Fernando P. Cossio, Marina A. Petrukhina, Jishan Wu, Judy I. Wu, Albeiro Restrepo
Summary: Aromaticity is a deeply rooted concept in chemistry, but there is no consensus on its definition due to the many attributes associated with it. This perspective aims to reflect the current state and future direction of the aromaticity research community.
Article
Chemistry, Physical
Lucie Tuckova, Adam Jaros, Cina Foroutan-Nejad, Michal Straka
Summary: This study investigates potential molecular memristors by studying a series of model systems based on MX@D-5h(1)-C-70 (M = a metal or hydrogen, X = a halogen or a chalcogen) endohedral fullerenes. A general formula for rapid identification of potential memristors among analogous MX@C-n systems is derived.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jan Vicha, Juha Vaara, Michal Straka
Summary: The He-3 atom is an excellent NMR probe, especially when contained in endohedral helium fullerenes. The chemical shift of He-3, delta(He-3), in fullerenes varies sensitively between different cages, isomers, and external substituents. Reduction of fullerenes to anions leads to unexpected and dramatic changes in delta(He-3), particularly in C-60 and C-70 cages. The high symmetry of the host fullerene cages is responsible for the observed large range of chemical shift of endohedral He-3.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Adam Jaros, Michal Straka
Summary: Actinide-actinide bonding is challenging due to the scarcity of experimental data and the involvement of exotic actinide orbitals. In this study, the bonding properties of actinide-actinide systems were investigated, and it was found that range-separated hybrid functionals performed better in describing the chemical bonding.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)