Article
Physics, Fluids & Plasmas
Hayate Nakano, Tatsuhiko Shirai, Takashi Mori
Summary: This study investigates the relaxation dynamics of nonintegrable quantum many-body systems in the thermodynamic limit using a tensor-network formalism. By simulating the Lindblad quantum master equation (LQME) and measuring thermodynamic equivalence between states described by uniform matrix product operators (MPO), it is shown numerically that the time evolved state of an initial thermal Gibbs state in LQME is indistinguishable from a Gibbs state with a time-dependent effective temperature in the weak-dissipation and thermodynamic limit.
Editorial Material
Biochemistry & Molecular Biology
Guido Gigante, Alessandro Giuliani, Maurizio Mattia
Summary: Modeling systems at multiple scales is crucial for understanding biological regulation. Smart and Zilman propose a convincing preliminary model of how cell microscale and macroscopic tissue organization interact in biological systems.
Article
Chemistry, Multidisciplinary
Claudia Caltagirone, Emily R. Draper, Michaele J. Hardie, Cally J. E. Haynes, Jennifer R. Hiscock, Katrina A. Jolliffe, Marion Kieffer, Anna J. McConnell, Jennifer S. Leigh
Summary: This Essay highlights the importance of DEI/EDI in chemistry and the natural sciences, particularly focusing on equality, diversity, and inclusion for women in supramolecular chemistry. Survey data reveals the barriers faced by individuals needing support, such as career breaks and mentorship during the post-PhD stage.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Analytical
Norhan Badr ElDin, Mohamed K. Abd El-Rahman, Hala E. Zaazaa, Azza A. Moustafa, Said A. Hassan
Summary: Supramolecular chemistry has been utilized to develop a method for the quantification of Methacholine chloride (MCh) by exploiting the high spectral absorptivity and exceptional complexation towards choline-mimetic guests of 4-sulfocalix [4]arene (SCX4). The proposed method involves investigating the host-guest interaction between MCh and SCX4 using different UV-spectrophotometric methods, such as dual wavelength method (DWM), ratio difference method (RDM) and ratio derivative method (1DD), to quantify MCh.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Saurav Bhattacharya, Uttara Basu, Mohamed Haouas, Pei Su, Michael Forrester Espenship, Fei Wang, Albert Sole-Daura, Dereje H. Taffa, Michael Wark, Josep M. Poblet, Julia Laskin, Emmanuel Cadot, Ulrich Kortz
Summary: This paper reports the synthesis, structure, and characterization of neutral palladium-oxo clusters (POCs), specifically the Pd-16, Pd-16Cl, and Pd-24 compounds. These compounds exhibit novel chemical properties based on their different structural units. Comprehensive characterization of these compounds was conducted in the solid, solution, and gas phases.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Review
Chemistry, Multidisciplinary
Ying Huang, Rui-Han Gao, Ming Liu, Li-Xia Chen, Xin-Long Ni, Xin Xiao, Hang Cong, Qian-Jiang Zhu, Kai Chen, Zhu Tao
Summary: This review summarizes various QSFs assembled via OSIQs, which can be classified as being assembled by self-induced OSIQ, anion-induced OSIQ, and aromatic-induced OSIQ. The design and construction of QSFs with novel structures and specific functional properties may establish a new research direction in Q[n] chemistry.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Mingyang Zhang, Hao Zhang, Lunqiang Jin, Hao Li, Simin Liu, Shuai Chang, Feng Liang
Summary: Enhanced guest-pair interactions in the CB[8] cavity were quantitatively determined using SMFS, showing how dynamic conformational changes can affect the rupture force of CB[8]-mediated heteroternary complexation. SMFS was also utilized for detecting methyl viologen based on competitive host-guest interactions in CB[8] or CB[7.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Jens Bickmann, Stephan Broeker, Julian Jeggle, Raphael Wittkowski
Summary: We consider chirality in active systems by studying the phase behavior of planar systems of interacting Brownian circle swimmers. We derive a predictive field theory that describes the collective dynamics of the circle swimmers and predict the suppression of motility-induced phase separation by the angular propulsion of the particles.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Alexander N. Manzewitsch, Hao Liu, Binzhou Lin, Ping Li, Perry J. Pellechia, Ken D. Shimizu
Summary: An empirical model was developed to predict organic solvophobic effects based on measurements of N-phenylimide molecular balances. The model takes into account the intramolecular alkyl-alkyl interactions in the folded conformers and the systematic variation of alkyl group lengths. Linear correlations were observed between organic solvophobic effects and solvent cohesive energy density (CED) as well as changes in solvent-accessible surface areas (SASA). The model accurately predicts the organic solvophobic interaction energy per unit area for any organic solvent with known CED values and has been verified against experimental measurements.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Agriculture, Multidisciplinary
Wenjie Li, Weiwei Xu, Siyun Zhang, Jia Li, Juan Zhou, Demei Tian, Jing Cheng, Haibing Li
Summary: Significant progress has been made in the research on drug encapsulation and release based on supramolecular macrocycles, laying a solid foundation for the development of novel nanopesticide preparations.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Chemistry, Applied
Clement Vigier, Pierre Fosse, Frederic Fabis, Thomas Cailly, Emmanuelle Dubost
Summary: A controlled approach to C-1-symmetrical cyclotriveratrylenes (CTVs) is described, involving synthesis of dimers through Barluenga boronic coupling (BBC) and introduction of the last aromatic ring through a second BBC after borylation. CTVs are formed using intramolecular SEAr after functional transformations of the trimers.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Biochemistry & Molecular Biology
Dennis Aschmann, Cecilia Vallet, Sunil K. Tripathi, Yasser B. Ruiz-Blanco, Max Brabender, Carsten Schmuck, Elsa Sanchez-Garcia, Shirley K. Knauer, Michael Giese
Summary: This study demonstrates the selective disruption of the Survivin/Histone H3 and Survivin/Crm1 interactions using a supramolecular approach, leading to a reduction in cancer cell proliferation.
Article
Chemistry, Multidisciplinary
Binzhou Lin, Hao Liu, Ishwor Karki, Erik C. Vik, Mark D. Smith, Perry J. Pellechia, Ken D. Shimizu
Summary: Stabilizing nitrogen pnictogen bond interactions were measured using molecular rotors. Intramolecular C=O···N interactions were formed in the bond rotation transition states which lowered the rotational barriers and increased the rates of rotation, as measured by EXSY NMR. The pnictogen interaction energies show a very strong correlation with the positive electrostatic potential on nitrogen, which was consistent with a strong electrostatic component. In contrast, the NBO perturbation and pyramidalization analyses show no correlation, suggesting that the orbital-orbital component is minor. The strongest C=O···N pnictogen interactions were comparable to C=O···C=O interactions and were stronger than C=O···Ph interactions, when measured using the same N-phenylimide rotor system. The ability of the nitrogen pnictogen interactions to stabilize transition states and enhance kinetic processes demonstrates their potential in catalysis and reaction design.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Physics, Multidisciplinary
Eugenio Mauri, Simona Cocco, Remi Monasson
Summary: In this article, an algorithm is proposed to sample mutational paths, which is benchmarked on solvable protein models in silico and applied to data-driven models of natural proteins. Mean-field theory is used to characterize paths for different mutational dynamics and to extend Kimura's estimate of evolutionary distances to sequence-based epistatic models of selection.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Alexander K. Mengele, Dominik Weixler, Avinash Chettri, Maite Maurer, Fabian Lukas Huber, Gerd M. Seibold, Benjamin Dietzek, Bernhard J. Eikmanns, Sven Rau
Summary: The research revealed that ligand design can control the mechanism of photooxidation. One of the Ru(II) complexes, Rudppz, enabled efficient turnover through supramolecular binding to facilitate cofactor oxidation, allowing repetitive conversion of naturally occurring nicotinamides by recognizing the redox state of the cofactor.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Physics, Multidisciplinary
G. Torres-Garcia, D. P. Luis, G. Odriozola, J. Lopez-Lemus
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
(2018)
Article
Chemistry, Physical
Eduardo Basurto, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Summary: The study examined the close-packed structure and ordering properties of hard ellipses between two parallel hard walls, revealing two competing densest packings of ellipses. The results highlight that the densest packing does not depend on the aspect ratio of the ellipse, and the global phase diagram shows universal behavior.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Multidisciplinary
Peter Gurin, Gerardo Odriozola, Szabolcs Varga
Summary: The effect of out-of-plane positional freedom on the stability of two-dimensional nematic order of hard non-spherical particles was examined using the second virial density-functional theory. It was found that more particles are needed for the formation of 2D nematics with increasing H when the particles are hard ellipsoids, while the opposite tendency is observed in the case of hard cylinders. This paradox can be explained by projecting the three-dimensional system into a 2D mixture of particles with position-dependent aspect ratios and molecular areas.
NEW JOURNAL OF PHYSICS
(2021)
Article
Physics, Condensed Matter
Miguel Gomez de Santiago, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Summary: This research provides theoretical basis for the extended principle of corresponding states and demonstrates its application to short-range pair potentials with anisotropy. By simulations and theoretical calculations, it is found that the binodals of oblate hard ellipsoids collapse into a single curve in the Delta B-2*-rho(r) plane for a given aspect ratio. This finding is independent of the local structure of the fluid.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Socrates A. Rivera-Cerecero, Marcelo Lozada-Cassou
Summary: A reformulation of the Ornstein-Zernike equation is derived for a homogeneous isotropic fluid composed of m species with spherical symmetry. This reformulation introduces a new set of functions obtained through a matrix factorization. To validate this approach, the resulting equations are solved for a binary mixture of hard spheres and compared to standard solutions and molecular dynamics simulations.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Alvaro Ramos Peralta, Gerardo Odriozola
Summary: We have developed an all-atom pairwise additive model for hydrogen peroxide using an optimization procedure based on artificial neural networks (ANNs). The model includes a dihedral potential and is parametrized by training simple ANNs to minimize differences between various properties and experimental values. We obtained good agreement with experimental data for a range of properties.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
A. Silva-Caballero, A. Lozada-Hidalgo, M. Lozada-Cassou
Summary: The electrical double layer for three different topologies of nanopore electrodes is studied, and analytical formulas for the mean electrostatic potential, electrolyte's reduced concentration, and electrical field profiles are exhibited. Numerical results show that the spherical topology has the higher differential capacitance at lower temperatures.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
H. A. Perez-Ramirez, A. Moncho-Jorda, G. Odriozola
Summary: Using molecular dynamic simulations and experimental calculations, the free energy transfer and diffusion properties of phenol, methane, and 5-fluorouracil in water-pNIPAM mixtures with different polymer volume fractions were studied. The results showed that phenol and 5-FU attached to the polymer surface and exhibited negative values of free energy transfer at different temperatures, while methane showed a change in free energy transfer sign above and below the critical solution temperature. The free energy transfer and diffusion coefficient both exhibited a linear relationship with polymer concentration.
Article
Chemistry, Physical
Barbara Di Credico, Gerardo Odriozola, Simone Mascotto, Andreas Meyer, Laura Tripaldi, Arturo Moncho-Jorda
Summary: The significant improvements in polymer composites properties have been attributed to the ability of filler nanoparticles to self-assemble into anisotropic structures. In this study, the self-assembly behavior and mechanism of core-shell nanoparticles in solution was investigated. It was found that core-shell nanoparticles with a polymer shell can self-assemble into chain-like structures.
Article
Physics, Multidisciplinary
Eduardo Basurto, Peter Gurin, Szabolcs Varga, Gerardo Odriozola
PHYSICAL REVIEW RESEARCH
(2020)
Article
Physics, Fluids & Plasmas
Peter Gurin, Szabolcs Varga, Gerardo Odriozola
Article
Chemistry, Multidisciplinary
Arturo Moncho-Jorda, Ana B. Jodar-Reyes, Matej Kanduc, Alicia German-Bellod, Juan M. Lopez-Romero, Rafael Contreras-Caceres, Francisco Sarabia, Miguel Garcia-Castro, Hector A. Perez-Ramirez, Gerardo Odriozola
Article
Chemistry, Physical
H. A. Perez-Ramirez, G. Odriozola
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Materials Science, Multidisciplinary
H. A. Perez-Ramirez, C. Haro-Perez, G. Odriozola
ACS APPLIED POLYMER MATERIALS
(2019)
Article
Chemistry, Physical
H. A. Perez-Ramirez, C. Haro-Perez, E. Vazquez-Contreras, J. Klapp, G. Bautista-Carbajal, G. Odriozola
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
