Article
Chemistry, Physical
Marc Montilla, Josep M. Luis, Pedro Salvador
Summary: This study introduces an energy-based method for decomposing static (hyper)polarizabilities, demonstrating origin independence, atomic additivity, and transferability of polarizability tensors. Additionally, the atomic polarizability tensors derived from this method are symmetric by definition.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Biochemistry & Molecular Biology
Palanisamy, Duraisamy Thirumeignanam
Summary: The main focus of this study is to analyze the potency of the halogen atom in the tetrabromobenzotriazole (TBB) derivatives of crystal CK2 ligand and its interaction with hinge region amino acids. By mutating the bromine atoms to various functional groups, the binding strength was calculated. The most stable ligands were those with mutated NH2 functional groups, followed by ligands with mutated Cl functional groups. This study provides valuable insights for crystal growth and medicinal chemists in understanding the structural properties of CK2 halogenated ligands and suggests potential anticancer affinity.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Chuixiong Wu, Ruye Li, Kuang Yu
Summary: This paper investigates the locality of nuclear quantum effect (NQE) in molecular mechanics simulations and proposes a method to accurately predict quantum force corrections using localized machine learning models. Using liquid water as an example, it is demonstrated that this approach can significantly reduce the computational costs of quantum simulations in the study of large-scale molecular systems.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2022)
Article
Chemistry, Physical
Sandor Mester, Barnabas Horvath, Istvan Szalai
Summary: This article introduces an idealized model of dielectric sphere chains to study the particle chaining phenomenon induced by electric fields in complex systems. The polarizability of the spheres and the bonding forces between particles in the chains determine the macroscopic behavior. The authors derived new analytical force equations for a linear, bidisperse chain with periodic arrangement of two different-sized components. The equations consider interactions beyond nearest neighbors by accounting for the local field strength at particle sites. The dependence of bonding force and local field strength on particle size ratio was investigated, and the dielectric permittivity of a model system with bidisperse chains was calculated using the Clausius-Mossotti equation.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Xinwei Chen, Mingyang Wang, Yao Xin, Yanru Huang
Summary: A simple one-step approach was developed to fabricate self-cleaning superhydrophobic surfaces by soaking copper substrates in a mixed solution containing zinc oxide, stearic acid, and polyphenylene sulfide molecules. Molecular dynamics simulations revealed that hydrophilic interactions involving hydrogen bonding and hydrophobic interactions involving van der Waals interaction between alkyl chains played a role in the wettability of water droplets on the surfaces.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, Rajendra R. Zope
Summary: The study addresses the self-interaction error in widely used density functional approximations, proposing a new real-space size-extensive formulation of PZ-SIC. The results show improved accuracy in calculating atomization energies and ionization potentials, with scaling down the average SIC potential bringing the results closer to experimental values. Additionally, significant improvements are observed in calculating barrier heights of chemical reactions compared to Gaussian based FLOSIC results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Applied
Gustavo Leite Miliao, Lucas de Souza Soares, Douglas Fernando Balbino, Everton de Almeida Alves Barbosa, Gustavo Costa Bressan, Alvaro Vianna Novaes de Carvalho Teixeira, Jane Selia dos Reis Coimbra, Eduardo Basilio de Oliveira
Summary: The study found that the interaction between ovalbumin and chitosan is mainly driven by electrostatic forces and hydrogen bonds at specific pH values. The presence of chitosan alters the secondary structure of ovalbumin, increasing the stability of alpha-helix and random coil structures while decreasing beta-sheet content.
FOOD HYDROCOLLOIDS
(2022)
Article
Biochemistry & Molecular Biology
Daniel Pushparaju Yeggoni, Shreya Dubey, Yusuf Zamal Mohammad, Aparna Rachamallu, Rajagopal Subramanyam
Summary: The study investigated the interaction between the phytochemical stigmasterol and human serum albumin under physiological conditions, revealing anti-inflammatory and anti-cancer properties of stigmasterol. Stigmasterol bound to a specific subdomain of HSA, altering the protein's secondary structure. Molecular docking and dynamic simulation further supported the binding mechanism between HSA and stigmasterol.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Materials Science, Multidisciplinary
Jakob Kraus, Sebastian Schwalbe, Kai Trepte, Jens Kortus
Summary: This theoretical study evaluates two measures of reactivity for the AQUA20 molecular test set, comparing results from different computational methods in gas phase and aqueous solution. The application of self-interaction correction improves the standard enthalpies of formation for the aqueous solution, but not the ionization potentials.
ADVANCED ENGINEERING MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Xiao-Yun Tian, Xiao-Xian Chen, Chao Wang, Zi-Ming Ye, Dong-Dong Zhou, Jie-Peng Zhang
Summary: Solvothermal reactions of 3,6-di(pyridin-4-yl)-9H-carbazole with Cu(II) produced two new coordination complexes, one with wavy coordination chains and the other with large molecular bowls/sieves structure. The latter has the potential for adsorption of CO2, H2O, and CH3OH, while excluding C2H4 and C3H6.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Dongbo Zhao, Shubin Liu, Dahua Chen
Summary: Using density functional theory (DFT) and the information-theoretic approach (ITA) to evaluate the energetics and properties of biopolymers is still an ongoing task. This study reveals that the exchange-correlation effect is the primary factor influencing the molecular stability of base pairs, while the electrostatic potential and steric effect play secondary roles. Additionally, simple density-based ITA functions show good relationships with molecular polarizabilities.
Article
Chemistry, Medicinal
Martin Domnowski, Takahiro Maruno, Kanta Enomoto, Felix Kummer, Alina Kulakova, Pernille Harris, Susumu Uchiyama, Jan Jaehrling, Wolfgang Friess
Summary: This study aimed to investigate the self-interaction process of Infliximab, a model system with pronounced attractive self-interaction, by studying the involvement of both Fab and Fc regions in the mechanism. The combination of various methods helps in detailed characterization and deeper understanding of specific self-interaction processes.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2021)
Article
Chemistry, Physical
Pier Paolo Poier, Olivier Adjoua, Louis Lagardere, Jean-Philip Piquemal
Summary: In this work, we extend our previously proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to include quadrupole polarizability (Q) terms. We use a generalized Random Phase Approximation (RPA) formalism to incorporate van der Waals contributions beyond dipole. The resulting DNN-MBDQ model relies on ab initio-derived quantities, where quadrupole polarizabilities are retrieved from dipole ones and modeled using the Tkatchenko-Scheffler method. The DNN-MBDQ approach can be coupled with DFT functionals and achieves chemical accuracy with lower errors compared to models considering only dipole.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Jing Yang, Stefano Falletta, Alfredo Pasquarello
Summary: We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. By enforcing the generalized Koopmans'condition on localized electron states and inserting an optimized potential probe, we determine the mixing parameters and achieve band gaps with a mean error of 0.30 eV with respect to experiment. We also propose a perturbative one-shot approach to calculate single-particle eigenvalues, which reduces the computational cost by approximately 85% without loss of accuracy.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Construction & Building Technology
Yuefen Gao, Yang Hang, Mengliang Yang
Summary: This paper introduces the Improved CEEMDAN algorithm and Markov chain correction method to predict air conditioning cooling load more accurately. By decomposing affecting parameters and establishing component prediction model, and using parallel computing to enhance operation speed, the improved model shows improved accuracy and is more suitable for practical applications.
JOURNAL OF BUILDING ENGINEERING
(2021)
Article
Nanoscience & Nanotechnology
Lei Zhang, Cheng Tang, Stefano Sanvito, Yuantong Gu, Aijun Du
Summary: Researchers have successfully achieved strong magnetoelectric coupling in a hydrogen-intercalated 2D MnPSe3 bilayer, observing ferroelectricity-controlled magnetic phase transition and half-metallicity. This discovery opens up a new avenue for realizing strong magnetoelectric coupling in single-phase multiferroic materials.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Condensed Matter
E. Bosoni, S. Sanvito
Summary: The complex band structure (CBS) plays an important role in determining the properties of materials and is useful for interpreting electronic transport calculations and studying topological materials. This study extends the transfer matrix method to electronic structures constructed with an atomic non-orthogonal basis set. The presence of spurious features in the analytic continuation of the band structure is discussed numerically and analytically, and a numerical implementation for extracting the CBS from periodic calculations is presented.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Engineering, Electrical & Electronic
Seongcheol Noh, Stefano Sanvito, Mincheol Shin
Summary: This study investigates the biaxial strain effects of Co2FeAl-based magnetic tunnel junctions (MTJs). The results show that the FeAl-O interfaced MTJ exhibits a converged tunneling magnetoresistance (TMR) ratio under compressive strain, while the Co-2-O interfaced MTJ shows a strain-sensitive TMR ratio under both compressive and tensile strain.
IEEE TRANSACTIONS ON MAGNETICS
(2022)
Review
Chemistry, Multidisciplinary
Alessandro Lunghi, Stefano Sanvito
Summary: This article describes how advanced computational methods and data-driven approaches to materials modeling can be used to design magnetic molecules and achieve control and preservation of spin.
NATURE REVIEWS CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Cheng Tang, Lei Zhang, Stefano Sanvito, Aijun Du
Summary: A general strategy for achieving 2D triferroicity by imposing electric polarization into a ferroelastic magnet is proposed in this study, and dual transition-metal dichalcogenides, such as 1T'-CrCoS4, are demonstrated to display room temperature triferroicity. The 1T'-CrCoS4 monolayer shows negative out-of-plane piezoelectricity and strain-tunable magnetic anisotropy, making it a strong candidate for practical applications. This research introduces a new class of 2D room-temperature triferroic materials, providing a promising platform for advanced spintronics.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Yuxuan Jiang, Shi Li, Yudi Wang, Haoyang Pan, Yongfeng Wang, Stefano Sanvito, Shimin Hou
Summary: The retention of open-shell character of organic radicals in contact with metal electrodes is crucial for their applications in molecular electronic devices. By using first-principles quantum transport calculations, the stability and electronic transport properties of single-molecule junctions incorporating a Blatter radical (BR) have been investigated. The calculations show that the BR can retain its open-shell nature even when bound to gold electrodes through undercoordinated gold adatoms, and the conductance values of junctions with BR are in agreement with experimental measurements. This study deepens the understanding of radical-metal interfacial properties and aids in the design of radical-based molecular devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Physical
Bruno Focassio, Michelangelo Domina, Urvesh Patil, Adalberto Fazzio, Stefano Sanvito
Summary: Kohn-Sham density functional theory (KS-DFT) is a powerful method used to obtain important material properties, but the computational costs associated with solving the KS equations limit its application to complex systems. To overcome this, machine learning (ML) models can be employed as surrogates to accurately predict the converged DFT charge density, allowing for faster and more cost-effective computations.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Computer Science, Artificial Intelligence
Laura Gambini, Tiarnan Mullarkey, Lewys Jones, Stefano Sanvito
Summary: High-resolution electron microscopy requires a high electron dose, which can damage the specimen and affect observation. Our work utilizes machine learning to improve the quality of Scanning Transmission Electron Microscope images generated at low electron dose, effectively reducing noise levels and approaching ground-truth precision.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Applied
Joshua F. Belot, Valentin Taufour, Stefano Sanvito, Gus L. W. Hart
Summary: Researchers developed machine-learning models based on the chemical composition of materials to predict Curie temperatures. A random-forest model provided the most accurate predictions and did not require dimensionality reduction or complex descriptors. Cobalt-rich and iron-rich materials showed the highest Curie temperatures among binary and ternary compounds.
APPLIED PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Rui Dong, Alessandro Lunghi, Stefano Sanvito
Summary: This study uses chemically accurate ab initio machine learning force fields in molecular dynamics simulations to investigate the effect of layer stiffness on the superlubricant state of two-dimensional van der Waals heterostructures. It is found that increasing the intralayer stiffness leads to a significant reduction in friction. Two sliding regimes, characterized by different heat exchange and temperature profiles, are observed at different sliding velocities.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Yudi Wang, Haoyang Pan, Dongying Lin, Shi Li, Yongfeng Wang, Stefano Sanvito, Shimin Hou
Summary: In molecular electronics, electrode-molecule anchoring strategies are crucial in the design of stable and high-performance functional single-molecule devices. In this study, we used aromatic pyrazine as anchors to connect a central anthracene molecule to carbon electrodes, and investigated their atomic structures and electronic transport properties theoretically. The pyrazine anchors facilitated the formation of stable and well-defined molecular junctions, and could also modulate the polarity of charge carriers in carbon-electrode molecular electronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Jacopo Simoni, Stefano Sanvito
Summary: The total angular momentum of a closed system should remain constant in time, but it is not satisfied in real-time simulations. The simplified description of spin-orbit coupling neglects the contribution of itinerant electrons. The conservation can be reintroduced through proper choice of spin-orbit coupling.
Article
Materials Science, Multidisciplinary
Matteo Cobelli, Paddy Cahalane, Stefano Sanvito
Summary: In this paper, an optimization method is presented to invert the local many-body descriptors of the chemical environment back to a Cartesian representation. This enables finding the Cartesian representation of known structure variations. The algorithm, implemented with the bispectrum representation, is demonstrated for molecules with different bonding structures and atomic species, making it a convenient approach for constructing structural generative models.
Article
Materials Science, Multidisciplinary
James Nelson, Luuk Coopmans, Graham Kells, Stefano Sanvito
Summary: We investigate the potential of supervised machine learning to propagate a quantum system in time. We find that for non-Markovian systems, their description requires the memory knowledge of past states, and the number of past states required grows exponentially with the number of spins and with the density of the system spectrum. Additionally, we demonstrate that neural networks can work as time propagators and can be concatenated in time to form an autoregression.
Article
Materials Science, Multidisciplinary
M. Domina, M. Cobelli, S. Sanvito
Summary: This paper introduces a method for representing vector fields with translational and rotational invariance, which can be utilized in the construction of machine learning energy models for solids and molecules. The method allows for the description of energy fluctuations due to atomic motion, longitudinal and transverse excitations of the vector field, and their interactions. The method can be applied to physical systems where the total energy is determined by a vector density.
