Article
Multidisciplinary Sciences
Jeng-Yuan Tsai, Jinbo Pan, Hsin Lin, Arun Bansil, Qimin Yan
Summary: The study identifies suitable defect centers in two-dimensional transition metal dichalcogenides and assesses their potential as solid-state spin qubits through high-throughput simulations. The authors show that these atomically thin materials offer a new platform for scalable qubit fabrication and operation at room temperature. The presence of neutral antisite defects in the transition metal dichalcogenides is found to enable controllable spin qubits with a paramagnetic triplet ground state.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Umberto Raucci, Hayley Weir, Christoph Bannwarth, David M. Sanchez, Todd J. Martinez
Summary: In this study, the authors used non-adiabatic first principles molecular dynamics to demonstrate the conversion of an achiral molecule to a chiral one upon photoexcitation, highlighting the possibility of asymmetric photochemistry starting from achiral reactants.
NATURE COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
M. Tyunina, O. Pacherova, T. Kocourek, A. Dejneka
Summary: The study demonstrates that oxygen vacancies in ABO(3) perovskite oxides primarily result in strong anisotropic strain in epitaxial thin films, rather than weak isotropic expansion in bulk samples. This anisotropic chemical strain is explained by the preferential orientation of elastic dipoles of the vacancies, which have critical impacts on the synthesis and response functions of the films.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Sobia Younas, Aqdas Riaz, Haq Nawaz, Muhammad Irfan Majeed, Muhammad Adnan Iqbal, Nosheen Rashid, Areeba Altaf, Umar Sohail Shoukat, Faisal Jamil, Aafia Sehar, Sania Munir, Mahrosh Javed, Muhammad Imran
Summary: In this study, Raman spectroscopy along with density functional theory (DFT) calculations were used to characterize and confirm the formation of three different selenium-based N-heterocyclic carbene (NHC) complexes. The analysis of mean RS features and DFT calculations showed that the polarizability of benzimidazolium rings increased after complex formation with selenium, indicating the formation of newly formed bonds. The identification of new peaks in the spectra of the complexes further confirmed their formation. Principal Component Analysis (PCA) was used to analyze the Raman spectral data sets, demonstrating the efficiency of RS analysis. Overall, the results demonstrated the fast and effective use of RS and DFT for confirming the synthesis of selenium-based NHC complexes.
Article
Materials Science, Multidisciplinary
Jing Liu, Yuanchang Li
Summary: This study proposes a new design concept based on the unique feature of an excitonic insulator, negative exciton transition energy (E-t). Through first-principles calculations and experiments on one-dimensional organometallic wire, the viability of this concept is demonstrated. Substitutional doping allows for tuning the photon detection ability, providing wavelength selectivity, reduced thermal disturbance, and increased working temperature.
Article
Physics, Multidisciplinary
Vamshi M. Katukuri, Nikolay A. Bogdanov, Ali Alavi
Summary: The discovery of superconductivity in hole-doped infinite-layer NdNiO2 has reinvigorated the study of unconventional superconductivity. By using advanced quantum chemistry methods, we investigated the electron removal states in NdNiO2 and found that the hole-doped d(8) ground state is different from the isostructural cuprate analog. The analysis shows that the doped hole mainly localizes on the Ni 3d(x2-y2) orbital to form a closed-shell singlet in NdNiO2. Furthermore, we quantified the different types of electronic correlations in both NdNiO2 and cuprate compounds and found that the dynamic radial-type correlations within the Ni d manifold are persistent in hole-doped NdNiO2.
FRONTIERS IN PHYSICS
(2022)
Article
Chemistry, Physical
Dmitry A. Fedorov, Matthew J. Otten, Stephen K. Gray, Yuri Alexeev
Summary: The paper introduces a method for running AIMD simulations on NISQ-era quantum computers, utilizing numerical calculation of energy gradients and correlated sampling technique with additional classical computations. The method has been successfully demonstrated for the H2 molecule on IBM quantum devices, and shown to be valid for larger molecules using full configuration interaction wave functions as quantum hardware and noise mitigation techniques improve.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Emil Vogt, Iren Simko, Attila G. Csaszar, Henrik G. Kjaergaard
Summary: This study calculated the intramolecular vibrational transition wavenumbers and intensities in different vibrational regions of the water dimer's spectrum, and computed the rotational-vibrational spectrum in the Delta v(OH) = 2 region. The calculated spectrum was obtained by combining results from a full-dimensional vibrational model and a reduced-dimensional vibrational-rotational-tunneling model. The Delta v(OH) = 2 spectral region is characterized by multiple vibrational-rotational-tunneling sub-bands, which contribute to the rich features in the spectrum.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
G. Medrano, E. Bainglass, O. Andreussi
Summary: Continuum solvation models are important in condensed matter simulations to characterize materials interfaces in wet electrified environments at reduced computational cost. However, implementing these models in plane-wave simulation packages for complex and heterogeneous environments is still challenging. This study proposes a double-cell formalism to address these challenges by separating the simulation cell for the continuum environment from the one for the electronic-structure simulation, allowing for larger simulation cell without increasing computational time.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Applied
Miroslav Rubes, Michal Trachta, Jan Vaculik, Roman Bulanek, Ota Bludsky
Summary: The diversity of IR band shapes in the OH stretching region of zeolite frameworks (FER, TON, CHA, and IFR) was investigated using FT-IR spectroscopy and DFT calculations. The analysis of isolated Brunsted acid sites revealed the importance of mutual BAS interactions in some zeolites. Extended models should be used to accurately simulate the distribution of heteroatoms in these materials for adsorption and catalytic property calculations.
MICROPOROUS AND MESOPOROUS MATERIALS
(2022)
Article
Chemistry, Physical
Sergey Lepeshkin, Vladimir S. Baturin, Anastasia S. Naumova, Artem R. Oganov
Summary: By combining nanocluster study approaches and predictions of lowest-energy structures, we provide guidelines for predicting the presence or absence, relative abundance, and reactivity/inertness of hydrocarbon molecules in various environments.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Physics, Multidisciplinary
Konstantin Z. Rushchanskii, Stefan Bluegel, Marjana Lezaic
Summary: Using density functional theory combined with an evolutionary algorithm, ferroelectricity in substoichiometric HfO2-delta was investigated, revealing that oxygen vacancies tend to form two-dimensional extended defects. The two lowest-energy patterns result in polar monoclinic structures with different transformation properties.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Kohei Tada, Hiroyuki Ozaki, Koji Fujimaru, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura
Summary: The study found that surface interactions can tune chemical indices and that weak adsorption onto ionic solids with charge-dipole interactions can enhance diradical character.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Cory C. Pye, Peyman Akbari, Barbara L. Goodall, Marwa Y. Shah Alam
Summary: In this study, the geometries, energies, and vibrational frequencies of various isomers of HSeO4-(H2O)(n), n = 0-6, were calculated at different cluster sizes. The properties were analyzed as the cluster size increased. Experimental and theoretical vibrational spectra were compared, revealing the full-widths at half-height and the strong temperature and solvent dependence of the Se-O(H) stretching and SeOH bending vibration.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Organic
Chun-Tai Hung, Bing-Syuan Wu, Chun-Ting Chou, Christopher Sandford, Cheng-Che Tsai
Summary: The asymmetric induction caused by a chiral sulfinyl group in a palladium/Bronsted-acid-catalyzed intramolecular allylic amination was investigated. The diastereoselectivity predictions for various substrates under assumed total thermodynamic control were obtained using density functional theory (DFT), and the correlation with experimental data shows abrupt changes to kinetic control across the substrate scope.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Physics, Applied
Koji Okuwaki, Hideo Doi, Kaori Fukuzawa, Yuji Mochizuki
APPLIED PHYSICS EXPRESS
(2020)
Article
Chemistry, Multidisciplinary
Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2020)
Article
Chemistry, Medicinal
Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2020)
Article
Physics, Applied
Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, Yuji Mochizuki, Yuma Handa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Shigenori Tanaka
Summary: A combination of classical MD simulation and ab initio FMO calculation was used to study interactions between the main protease of the new coronavirus and inhibitor N3, showing that the relative importance of amino acid residues is altered by structural fluctuations. This approach could provide a more realistic way to simulate protein related systems.
APPLIED PHYSICS EXPRESS
(2021)
Article
Physics, Applied
Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Shun Kitahara, YusukeF Tachino, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka
Summary: The study revealed that the variants of the RBD have a higher affinity for ACE2 compared to the wild type, indicating a potentially greater infectivity of the SARS-CoV-2 VOCs.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Shigenori Tanaka, Shusuke Tokutomi, Ryo Hatada, Koji Okuwaki, Kazuki Akisawa, Kaori Fukuzawa, Yuto Komeiji, Yoshio Okiyama, Yuji Mochizuki
Summary: With the powerful computation power of the Fugaku supercomputer, ab initio fragment molecular orbital calculations were performed for dynamic structures of protein-ligand complexes. By analyzing interfragment interaction energies and utilizing principal component analysis, the study revealed the dynamically cooperative interactions between the ligand and the residues, providing new insights into structure-based drug discovery.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Physics, Multidisciplinary
Yoshio Okiyama, Yuji Mochizuki, Masanori Yamanaka, Shigenori Tanaka
Summary: A new scheme for constructing molecular orbitals of large molecular systems has been proposed, based on the density matrices of monomer and dimer MOs of fragments. This scheme demonstrates efficiency in terms of data compression when compared with conventional energy-based methods. The accuracy and computational cost of the proposed scheme have been assessed for three model systems, showing its potential for theoretical elucidation of exciton and charge-transfer dynamics.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
(2021)
Article
Physics, Applied
Koji Okuwaki, Kazuki Akisawa, Ryo Hatada, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
Summary: A computational method has been proposed for systematic analysis of inter-residue interactions in protein complexes, identifying key interaction modes crucial for structural stability.
APPLIED PHYSICS EXPRESS
(2022)
Article
Chemistry, Physical
Takeshi Ishikawa, Hiroki Ozono, Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki
Summary: The study utilized the newly developed VIINEC method to analyze protein-protein interactions, focusing on the interactions of the RBD of the SARS-CoV-2 spike protein with ACE2 and B38 antibody. It was found that E484 of RBD plays a role in establishing local electrostatic complementarity with ACE2 at the protein-protein interface, while also causing significant repulsive electrostatic interactions. The calculated ESP map differed significantly between the RBD/B38 complex and the RBD/ACE2 complex, indicating a unique mechanism of antibody specificity in binding to the target protein.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Nahoko Kuroki, Yuji Mochizuki, Hirotoshi Mori
Summary: In all fields of chemistry, the use of quantum chemical calculations and machine learning is essential for explaining and predicting chemical phenomena. However, applying textbook knowledge to practical research is challenging. In this study, teaching materials based on computational chemistry were developed to bridge the gap between classroom learning and chemistry research by integrating knowledge from various fields of chemistry. This comprehensive experimental material covers weak intermolecular interactions and chemical reactions and is expected to assist students in conducting purposeful research activities in the laboratory.
JOURNAL OF CHEMICAL EDUCATION
(2023)
Article
Physics, Applied
Yusuke Tachino, Koji Okuwaki, Hideo Doi, Kazuki Akisawa, Yuji Mochizuki
Summary: This article reports that peptoids are biomimetic materials with substituent groups located on the nitrogen atom of the peptide bond, facilitating the formation of nanosheet structures. The aggregation stability of peptoids with different unit lengths was investigated using dissipative particle dynamics (DPD) simulations. The crucial effective interaction parameters were determined by fragment MO (FMO) calculations, allowing for a balanced evaluation of different molecular interactions (electrostatic and dispersion). The FMO-DPD method successfully reproduced the experimental observation of unit length dependence.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Applied
Hideo Doi, Sota Matsuoka, Koji Okuwaki, Ryo Hatada, Sojiro Minami, Ryosuke Suhara, Yuji Mochizuki
Summary: We attempted to streamline the calculation of non-empirical parameters in dissipative particle dynamics simulations using machine learning. Instead of computationally expensive non-empirical MO method for calculating molecular interaction energies, we employed machine learning predictions. Two prediction replacement methods, namely 1-step and 2-step methods, were developed and their prediction accuracy was investigated. A reduction of about half of the computational cost was expected.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Physical
Kenji Sugisaki, V. S. Prasannaa, Satoshi Ohshima, Takahiro Katagiri, Yuji Mochizuki, B. K. Sahoo, B. P. Das
Summary: Despite progress in quantum and classical computing, a comprehensive study of the electronic structure of atomic systems using a single quantum algorithm has not been reported. This study addresses this gap by applying the Bayesian phase difference estimation (BPDE) approach to determine fine structure splittings in boron-like atomic systems. The numerical simulations demonstrate that the BPDE algorithm accurately predicts fine structure splittings, while utilizing GPU for computation leads to a significant speedup.
ELECTRONIC STRUCTURE
(2023)
Article
Chemistry, Physical
Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki
Summary: The variational quantum eigensolver (VQE) is a computational model extensively studied for quantum chemical calculations. Choosing an appropriate ansatz is crucial for generating accurate wave functions. In this study, we applied different ansatz methods and found that the multireference unitary coupled cluster with partially generalized singles and doubles (MR-UCCpGSD) provides more reliable results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Kazuki Akisawa, Ryo Hatada, Koji Okuwaki, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
Summary: The spike protein plays a crucial role in SARS-CoV-2 infection, and its structural properties and interaction with receptor proteins or neutralizing antibodies are of great interest. The open structure of the spike protein exhibits significant stabilization energy losses, especially in the receptor binding domain of chain-B. Binding with ACE2 or antibodies partially compensates for this loss.
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
