Article
Chemistry, Physical
Ramiro S. Galeano Carrano, Patricio F. Provasi, Marta B. Ferraro, Ibon Alkorta, Jose Elguero, Stephan P. A. Sauer
Summary: The study utilized TDDFT calculations to investigate the electronic optical rotation of seven oxirane and two aziridine derivatives in gas phase and solution. It was found that polarized quadruple zeta basis sets augmented with diffuse functions are necessary for converged results, and the combination of PBE0 functional and aug-pc-3 basis set gave the best agreement with experimental values for most solute/solvent combinations.
Article
Chemistry, Multidisciplinary
Misbah Naseem, Saleha Asghar, Umar Farooq, Ahmed Lakhani, Yasir Altaf, Muhammad Ali Hashmi
Summary: The absolute configuration of diterpenoid ballonigrin lactone A (BLA) was determined by comparing the computed optical rotations and experimental values. Two diastereomers, named alpha-BLA and gamma-BLA, were analyzed and it was found that the absolute configuration of BLA is 4S, 5R, 6S, 10S, 15R.
Review
Chemistry, Multidisciplinary
Junyoung Kwon, Ki Hyun Park, Won Jin Choi, Nicholas A. Kotov, Jihyeon Yeom
Summary: Chirality is found in various scales in the universe and living creatures. This article discusses the state of the art spectroscopic methods for analyzing chiral nanomaterials at different photon wavelengths, with a focus on self-organized hierarchical chirality and single-particle spectroscopy.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Qin Yang, Julien Bloino, Hana Sestakova, Jaroslav Sebestik, Jiri Kessler, Jana Hudecova, Josef Kapitan, Petr Bour
Summary: Resonance Raman optical activity (RROA) spectra are a powerful tool to study molecular structure, chirality, and excited electronic properties. In this study, RROA spectra of a Co(III) complex were recorded and analyzed, revealing significant signal enhancement, unique resonance spectral pattern, and molecular behavior.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Inorganic & Nuclear
Qi Zhang, Song Xue, Ang Li, Siru Ren
Summary: Researchers in the field of chiral science have been working on developing high-performance analytical methods for enantioseparations. The application of various functional materials in chiral CE has attracted considerable attention, with this article providing an overview of the development and state-of-the-art of advanced functional materials in chiral CE, focusing on innovative concepts and significant progress in the past decade.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Physical
Jiyoung Heo
Summary: DFT calculations were performed on the specific optical rotation of six rigid chiral molecules in gas and solution phases, considering explicit solvent effects. The most accurate results in the gas phase were obtained using a specific calculation method. Experimental measurements indicated that explicitly adding solvents produced more accurate results in optical rotation values.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Optics
Guanghao Rui, Yulin Ji, Bing Gu, Yiping Cui, Qiwen Zhan
Summary: This work proposes a novel technique to detect the chirality of nanoscale samples by exploiting the photoinduced force exerted on an achiral tip. The technique allows for the independent retrieval of all the diagonal components of the sample's chirality by adjusting the orientation of the chiral dipole moment, and demonstrates high sensitivity for enantiospecifying chiral samples. It has potential applications in biomedicine, material science, and pharmaceutics.
Article
Chemistry, Physical
Changseop Jeong, Jiyeon Yun, Jiyoung Heo, Nam Joon Kim
Summary: Anisotropic circular dichroism (CD) is observed in oriented molecules, showing variations with the direction of light propagation. This study investigates the anisotropic CD of isolated chiral molecules and suggests that the CD spectra of cold, isolated molecules like those in an interstellar medium may exhibit anisotropic CD values.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Bei-Bei Yang, Fan Gao, Ya-Dong Yang, Ru Wang, Xin Li, Li Li
Summary: In this study, the correlation between specific optical rotations (SORs) and the stereochemistry at C2 of chiral 2-substituted chromanes was investigated through data mining, quantum-chemical calculations using density functional theory (DFT), and mechanistic analyses. Different types of 2-substituted chromanes displayed varying SORs, with 2-aliphatic chromanes generally having positive SORs and 2-aryl chromanes tending to have negative SORs. The presence of carboxyl groups led to small experimental SORs and computational challenges due to conformational distribution.
Article
Chemistry, Physical
David Ayuso
Summary: This article reports the use of synthetic chiral light to probe chiral nuclear rearrangements during chemical reactions. Real-time time-dependent density functional theory is used to explore the relationship between the nonlinear response of H2O2 molecule and its chirality. The research provides a method for ultrafast and highly efficient imaging of more complex chiral systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Optics
Belkacem Bakhouche, Hana Moussaoui, Hana Bendada
Summary: The study of optical activity and circular dichroism is important for better understanding the properties of chiral media and the interaction between light and matter. By using optical polarimetric techniques, the optical rotation and circular dichroism of chiral media can be determined based on the relationships between related parameters and Mueller matrix elements. The theoretical model and experimental configuration in this research have potential applications in various fields such as medicine, biochemistry, defense, and homeland security.
Article
Chemistry, Physical
Hoang Mai Luong, Minh Thien Pham, Tho Duc Nguyen, Yiping Zhao
Summary: The magneto-chiroptical properties of Ag/Co composite chiral nanohole arrays (CCNAs) were investigated in this study. It was found that the intrinsic circular dichroism of CCNA samples can be enhanced by surface plasmon resonance when Ag is a major component, while the Co component allows for magnetic tuning circular dichroism. Samples with high Ag concentration exhibited sharper and stronger magnetic circular dichroism, indicating the potential for large-scale active chiroptical metasurfaces.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Gioia Marrazzini, Tommaso Giovannini, Marco Scavino, Franco Egidi, Chiara Cappelli, Henrik Koch
Summary: A novel density matrix-based multilevel approach is introduced within the framework of density functional theory, where the system is partitioned into active and inactive fragments with interactions retained between them. The computational cost is reduced by solving Kohn-Sham equations in the MO basis for the active part only, while keeping the inactive density matrix frozen. Applications to aqueous solutions of methyloxirane and glycidol are presented along with a comparison to state-of-the-art DFT embedding methods.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Astronomy & Astrophysics
Karlis Dzenis, Alexandre Faure, B. A. McGuire, A. J. Remijan, P. J. Dagdigian, C. Rist, R. Dawes, E. Quintas-Sanchez, F. Lique, M. Hochlaf
Summary: The theoretical rotational cross sections for propylene oxide colliding with cold He atoms were obtained using a high-accuracy potential energy surface. The results were combined with radiative data and analyzed using a non-LTE radiative transfer model, revealing the cold gas characteristics of propylene oxide in the Sgr B2(N) molecular cloud.
ASTROPHYSICAL JOURNAL
(2022)
Article
Optics
Xiang-Lin Fang, Rui -Tong Zhao, Na Chen, Xin Wang, Peng Wang, Zhi-Wei He, Shao-Xin Li, Yang Xu, Yong-Hong He
Summary: This study utilized an optical frequency domain weak measurement system to achieve high-precision measurement of optical rotation of chiral molecules and high-sensitivity real-time monitoring of decomposition rate in the acidic hydrolysis of sucrose. The experimental results were basically consistent with theoretical predictions, demonstrating the application potential of optical weak measurement chiral sensing in the research and production of chiral compounds.
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin Zanni, Gregory Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin Zanni, Gregory Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin Zanni, Gregory Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Biochemistry & Molecular Biology
Paul A. Craig, Jessica A. Nash, T. Daniel Crawford
Summary: A programming workshop has been developed to introduce biochemists and molecular biologists to the power and flexibility of Python in solving problems. The workshop aims to move users beyond a plug-and-play approach to writing scripts for data parsing and dynamic calculations. It also provides insight into available open-access resources and libraries for scientific computation.
BIOCHEMISTRY AND MOLECULAR BIOLOGY EDUCATION
(2022)
Article
Chemistry, Physical
Ruhee D'Cunha, T. Daniel Crawford
Summary: In this study, the efficacy of two variations of the pair-natural-orbital approach, namely PNO++ and combined PNO++, were investigated for reducing the scaling in coupled cluster property calculations. The results showed that for different types of molecules, the truncation errors in response properties were similar for all three methods, while the PNO method performed slightly better than the PNO++ and combined PNO++ methods in terms of correlation energies.
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory V. Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory V. Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Ruhee D'Cunha, T. Daniel Crawford, Mario Motta, Julia E. Rice
Summary: In this paper, we discuss potential issues associated with using hardware-efficient Ansa''tze in variational quantum simulations of electronic structure, including breaking Hamiltonian symmetries, obtaining nondifferentiable potential energy curves, and the difficulty of optimizing variational parameters. By comparing with unitary coupled cluster and full configuration interaction, and different strategies to encode Fermionic degrees of freedom to qubits, we explore the interplay between these limitations. Our analysis provides insights into the potential limitations of hardware-efficient Ansa''tze and identifies possible areas for improvement.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory V. Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Chemistry, Physical
T. Daniel Crawford, Anna I. Krylov, Henry F. Schaefer, Troy Van Voorhis
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory V. Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Editorial Material
Chemistry, Physical
Joan-Emma Shea, T. Daniel Crawford, Martin T. Zanni, Gregory V. Hartland, William Aumiller
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Ruhee D'Cunha, T. Daniel Crawford, Mario Motta, Julia E. Rice
Summary: This article discusses potential pitfalls in the use of hardware-efficient Ansa'tze in variational quantum simulations of electronic structure. By comparing hardware-efficient Ansa'tze with unitary coupled cluster and full configuration interaction, as well as second and first-quantization strategies for encoding Fermionic degrees of freedom to qubits, we reveal the issues of breaking Hamiltonian symmetries and yielding nondifferentiable potential energy curves, in addition to the well-known difficulty of optimizing variational parameters. This analysis is useful for understanding potential limitations and identifying possible areas of improvement in hardware-efficient Ansa'tze.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Computer Science, Interdisciplinary Applications
Jessica A. Nash, Mohammad Mostafanejad, T. Daniel Crawford, Ashley Ringer McDonald
Summary: This article introduces the research and educational efforts of the Molecular Sciences Software Institute (MolSSI) in supporting software development in the computational molecular sciences (CMS). MolSSI Education provides training and education for the next generation of computational researchers through live workshops, online resources, and a software fellowship program. The focus areas of MolSSI Education include programming and software development, high-performance computing, artificial intelligence, faculty and curriculum development, and the software fellowship program.
COMPUTING IN SCIENCE & ENGINEERING
(2022)