Article
Astronomy & Astrophysics
Luca Di Luzio, Ramona Groeber, Paride Paradisi
Summary: This study systematically investigates the impact of ALPs on the search for permanent EDMs of various particles. It emphasizes the high sensitivity of EDMs to CP-violating ALP interactions using both current and projected experimental sensitivities. The researchers evaluated the leading short-distance effects on EDMs at two-loop order by assuming the most general ALP effective field theory.
Article
Chemistry, Physical
Xiankai Jiang, Junjian Miao, Yi Gao
Summary: The spontaneous interconversion between covalent forces and noncovalent counterparts remains a mystery. This study discovered a transformation through halogen bonding using NI3 as a prototype and provided insights into the electronic structure basis and gradual transformation of this interconversion.
Article
Engineering, Electrical & Electronic
Alexander A. Muravsky, Anatoli A. Murauski, Iryna N. Kukhta, Alina S. Yakovleva
Summary: The study demonstrates the influence of the AtA-2 azo-dye layer in photoalignment technology on the orientation of liquid crystal, proposing the potential for a new photoalignment mechanism based on photo-induced hole dipole moments. Additionally, the synthesis and experimental verification of the novel AtA-0042 azo-dye with strong azimuthal anchoring energy is discussed, highlighting its potential for high anchoring performance in photoalignment materials.
JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY
(2021)
Article
Chemistry, Physical
Kristian Kriz, Jan Rezac
Summary: The SH250x10 dataset extends the Non-Covalent Interactions Atlas database to complexes bound by sigma-hole interactions and is used for testing various DFT functionals and semiempirical quantum-mechanical methods.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Ibon Alkorta, Anthony Legon
Summary: This paragraph discusses the relationship between dissociation energies D-e and nucleophilicities and electrophilicities, and defines reduced electrophilicity Xi(A). It also provides validation through examples of various complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Dongyang Chen, Francisco Tenopala-Carmona, Julius A. Knoeller, Andreas Mischok, David Hall, Subeesh Madayanad Suresh, Tomas Matulaitis, Yoann Olivier, Pierre Nacke, Frank Giesselmann, Sabine Laschat, Malte C. Gather, Eli Zysman-Colman
Summary: The use of TADF emitters and emitters with preferential horizontal TDM orientation are two emerging strategies to enhance OLED efficiency. In this study, a liquid crystalline MR-TADF emitter, DiKTa-LC, was introduced. The spin-coated film of DiKTa-LC exhibited a preferential horizontal TDM orientation with an anisotropy factor of 0.28. Green-emitting solution-processed OLEDs based on DiKTa-LC achieved an EQE(max) of 13.6%. This study demonstrates how self-assembly of a liquid crystalline TADF emitter can control the orientation of the transition dipole in solution-processed films, which is relevant for high-performance OLEDs.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Ming Yang, Liming Xie, Yuan-Qiu-Qiang Yi, Yang Liu, Xiuqing Meng, Wenming Su, Zheng Cui
Summary: Adopting small-molecule hole transport materials (HTMs) can solve the batch-to-batch consistency issue in solution-processed quantum-dot light-emitting diodes (QLEDs). A new solution-processable small-molecule (SM)-HTM (FLCZ) is designed and synthesized to replace polymeric HTMs in QLEDs. The FLCZ-based QLED achieves high device performance and desirable surface energy for inkjet-printed (IJP) QLED devices.
ADVANCED MATERIALS TECHNOLOGIES
(2023)
Article
Physics, Applied
Bushra Hussain, Michael G. Cottam
Summary: This study presents a spin-wave theory that considers the antisymmetric Dzyaloshinskii-Moriya exchange interactions and long-range dipole-dipole interactions in finite-length ferromagnetic spin chains. It is found that three different physical situations arise depending on the direction of the Dzyaloshinskii-Moriya interactions. This research shows that introducing significant variations in the dominant bilinear exchange interactions at the ends of the spin chain can lead to the occurrence of localized spin waves with spatial decay characteristics.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2023)
Article
Chemistry, Inorganic & Nuclear
Yiran Wang, Masayuki Fukuda, Sergey Nikolaev, Atsushi Miyake, Kent J. Griffith, Matthew L. Nisbet, Emily Hiralal, Romain Gautier, Brandon L. Fisher, Masashi Tokunaga, Masaki Azuma, Kenneth R. Poeppelmeier
Summary: This study investigates a novel molecular tetramer compound composed of triangular CuV2 fragments and reveals drastically different coupling strengths of superexchange Cu-V interactions in the presence of similar bond angles. By analyzing the magnetic orbitals and crystal field, the origin of the disparity is identified and compared with a similar chain compound. The findings highlight the possibility of observing fundamentally different magnetic couplings between magnetic ions in a single spin motif.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Nickolas H. Pilgram, Arian Jadbabaie, Yi Zeng, Nicholas R. Hutzler, Timothy C. Steimle
Summary: The study characterizes the spectral properties of odd isotopologues of ytterbium monohydroxide and explores the measurement of parity and time reversal violating physics parameters. Experimental results provide validation for theoretical computational methods, revealing further insights into P,T-violating physics in the molecule.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Optics
S. D. Chekhovskoi, D. V. Chubukov, L. V. Skripnikov, A. N. Petrov, L. N. Labzowsky
Summary: This paper discusses the mechanisms of the P, T-odd Faraday effect (PTFE), analyzing the possible existence of an atomic-level-mixing mechanism in addition to the linear Stark splitting mechanism. The analysis shows that with heavy diatomic molecules, particularly PbF, the contribution of the atomic-level-mixing mechanism may exceed that of the linear Stark splitting mechanism, making PbF a promising candidate for experiments studying P, T-odd effects.
Article
Chemistry, Multidisciplinary
Jianbin Xu, Qiu Xiong, Xiaofeng Huang, Pingping Sun, Qin Zhou, Yitian Du, Zilong Zhang, Peng Gao
Summary: Spiral cores are crucial for efficient hole transporting materials in perovskite solar cells due to their 3D architecture, thermal stability, solubility, and solid-state morphology. This study introduces a one-step reaction to produce novel acceptor-embedded spiral cores with electron-withdrawing carbonyl groups, which can be coupled with triphenylamine donors to create symmetry-breaking spiral HTMs with adjustable dipole moments and enhanced stability. These HTMs can easily adsorb on the surface of perovskite and promote hole transfer, leading to improved efficiency in PSCs.
Article
Chemistry, Physical
Ahmet Altun, Christoph Riplinger, Frank Neese, Giovanni Bistoni
Summary: The domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has been successful in accurately computing energies and properties of large and complex systems. However, it faces challenges when applied to first-row transition metals with a complex electronic structure. This study addresses the errors caused by semicore correlation effects and dynamic correlation-induced orbital relaxation (DCIOR) effects, proposing strategies to eliminate these errors and improve the method's efficiency.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Robotics
Michiel Richter, Mert Kaya, Jakub Sikorski, Leon Abelmann, Venkatasubramanian Kalpathy Venkiteswaran, Sarthak Misra
Summary: Magnetic continuum manipulators (MCMs) are a type of continuum robots that can be operated by an external magnetic field without direct contact. This study presents a new MCM design framework that allows for increased diameter without sacrificing flexibility and magnetic moment.
Article
Engineering, Environmental
Zhi Fang, Xinfeng Zhang, Minghui Shang, Yapeng Zheng, Qian Sun, Zhao Liang, Kuo-Chih Chou, Xinmei Hou, Weiyou Yang
Summary: Generally, the band-edge configurations of ABX3 perovskite are constructed by the electronic states of B and X ions, and A-site cation has no significant contribution to the band edge. However, through dimensional engineering in quasi-2D Dion-Jacobson alpha-CsPbI3 perovskites, the controllable conduction band (CB) edge reconfiguration is achieved by designing the organic chain length and inorganic layer numbers. This reconfiguration enables encouraged carrier separation and in-plane transfer in quasi-2D perovskites, and it is highly meaningful for the exploration of advanced perovskites for efficient solar cells.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Chemistry, Physical
Connor M. Simon, Samantha L. Dudra, Ryan T. McGuire, Michael J. Ferguson, Erin R. Johnson, Mark Stradiotto
Summary: This study reveals a new reductive elimination pathway for nickel-catalyzed C-N cross-coupling, involving a bifurcated pathway and a base-promoted pathway for C-N reductive elimination.
Review
Chemistry, Multidisciplinary
Kyle R. Bryenton, Adebayo A. Adeleke, Stephen G. Dale, Erin R. Johnson
Summary: This article reviews the history of delocalization error in density-functional theory (DFT), provides conceptual interpretations and illustrative examples of its manifestations, and discusses approaches to reduce this error and its interplay with other shortcomings of popular DFAs.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Jessica Wade, Francesco Salerno, Rachel C. Kilbride, Dong Kuk Kim, Julia A. Schmidt, Joel A. Smith, Luc M. LeBlanc, Emma H. Wolpert, Adebayo A. Adeleke, Erin R. Johnson, Jenny Nelson, Tadashi Mori, Kim E. Jelfs, Sandrine Heutz, Matthew J. Fuchter
Summary: Chiral pi-conjugated molecules are a rapidly expanding field of research, and their orientation plays a crucial role in determining functionality and efficiency. This study presents a strategy to control the orientation of a small chiral molecule using organic and inorganic templating layers, enabling independent activation or deactivation of low- and high-energy chiroptical responses.
Article
Chemistry, Multidisciplinary
Alastair J. A. Price, R. Alex Mayo, Alberto Otero-de-la-Roza, Erin R. Johnson
Summary: Accurate and efficient computation of relative energies of molecular crystal polymorphs is crucial for solid-state pharmaceuticals and other technologically relevant fields. Dispersion-corrected density-functional theory (DFT) has become the leading energy ranking method for crystal structure prediction (CSP). However, planewave implementations of these methods face challenges with large unit cells and semi-local functionals. In this study, the exchange-hole dipole moment (XDM) dispersion correction in the Fritz Haber Institute ab initio materials simulation (FHI-aims) package is shown to provide excellent performance for the energy ranking step of CSP.
Article
Chemistry, Multidisciplinary
Alastair J. A. Price, Alberto Otero-de-la-Roza, Erin R. R. Johnson
Summary: The study combines the exchange-hole dipole moment (XDM) dispersion model with numerical atomic orbitals to enhance the performance in calculating the lattice energies of molecular crystals. The new XDM-corrected hybrids not only achieve higher accuracy in predicting lattice energies, but also improve computational efficiency.
Article
Chemistry, Physical
Kyle R. Bryenton, Erin R. Johnson
Summary: London dispersion is a weak intermolecular force that arises from interactions between instantaneous dipole moments. It is the dominant attractive force between nonpolar species and plays a crucial role in determining various properties. Standard methods in density-functional theory do not consider dispersion contributions, so additional correction models such as XDM or MBD are required. Recent studies have focused on the accurate capture of many-body effects on dispersion. By studying quantum harmonic oscillators, we compare the performance of XDM and MBD in terms of dispersion coefficients, energies, and 3-body energy contributions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
David Santamaria-Perez, Raquel Chulia-Jordan, Alberto Otero-de-la-Roza, Javier Ruiz-Fuertes, Julio Pellicer-Porres, Catalin Popescu
Summary: This study investigates the structural behavior and compressibility of the naturally occurring Zn-rich dolomite mineral minrecordite using diamond-anvil cell synchrotron X-ray diffraction. The results reveal that minrecordite exhibits highly anisotropic behavior, with the c axis being 3.3 times more compressible than the a axis. The compression of the [CaO6] and [ZnO6] octahedra, which are the dominant cations in each layer, governs the axial compressibilities and equation of state. Additionally, the study suggests that the observed phase transition in minrecordite is strain-induced and that the high-pressure polymorph is closely related to the CaCO3-II-type structure.
Article
Chemistry, Physical
Mahsa Nazemi Ashani, Qinan Huang, A. Mackenzie Flowers, Alex Brown, Antoine Aerts, Alberto Otero-de-la-Roza, Gino A. Dilabio
Summary: The β-density functional theory (β-DFT) approach based on atom-centered potentials (ACPs) is shown to be a computationally inexpensive and accurate method for representing potential energy surfaces (PESs) and calculating vibrational frequencies for HONO and HFCO molecules. The ACP-corrected PESs produce small mean absolute errors and compared favorably to the results obtained with higher level of theory. This approach shows promise for representing accurate molecular PESs and calculating molecular properties.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Mohammad Rafiee Diznab, Erin R. Johnson, Jesse Maassen
Summary: Two-dimensional layered electrides are atomically thin materials with excess electrons as anions. The goal of this study is to systematically investigate the properties of monolayer and bilayer electrides in the M2X family. Density-functional calculations and electron-phonon scattering calculations were conducted to analyze surface and interstitial charges, work functions, exfoliation energies, Ewald energies, and electronic transport characteristics. The findings suggest that nitrogen-based electrides have higher conductivity than those involving heavier pnictogens, and highlight periodic trends in electrene properties for application selection.
Article
Chemistry, Multidisciplinary
R. Alex Mayo, Katherine M. Marczenko, Erin R. Johnson
Summary: The identification and classification of crystal structures is fundamental in materials science. The VC-xPWDF method presented in this study is able to match collected powder diffractograms of unknown polymorphs to both experimental crystal structures and in silico-generated structures. The method has proven to be effective in correctly identifying similar crystal structures for a set of representative organic compounds.
Article
Materials Science, Multidisciplinary
Adebayo A. Adeleke, Erin R. Johnson
Summary: The addition of a London dispersion correction is necessary for an accurate description of noncovalent interactions. This study examines the ability of dispersion-corrected density functionals to describe the equations of state and predict phase-transition pressures for elemental metals and intermetallic compounds under high pressure. The results highlight the importance of London dispersion physics in the bulk metal description.
Article
Chemistry, Multidisciplinary
R. Alex Mayo, Alberto Otero-de-la-Roza, Erin R. Johnson
Summary: Identifying whether two experimental crystal structures correspond to the same polymorph is a challenging problem in crystallography. In this study, a new PXRD-based similarity index and comparison method is proposed, which shows improved agreement compared to the popular COMPACK method. The strengths and weaknesses of each method are evaluated by analyzing the structure pairs for which they disagree. Using COMPACK and VC-PWDF in combination may be successful at narrowing the grey area of difficult-to-compare structures.
Article
Chemistry, Physical
Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Gorling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu, Weitao Yang
Summary: This paper provides an informal review and discussion on the history, present status, and future of density-functional theory (DFT) by 70 workers in the field. The format of a roundtable discussion allowed participants to express their views through 302 individual contributions to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper offers a comprehensive snapshot of DFT in 2022.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)