Article
Chemistry, Medicinal
Alexander Zech, Timur Bazhirov
Summary: This article presents an effort to organize the diverse landscape of physics-based and data-driven computational models in order to facilitate the storage of associated information as structured data. The authors apply object-oriented design concepts and propose an open-source collaborative framework that can uniquely describe methods, cover widely used models, and utilize collective intelligence.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Physical
B. G. A. Brito, G-Q Hai, L. Candido
Summary: The structural and energy characteristics of small cationic carbon clusters with up to ten atoms were investigated using various theoretical and simulation methods. The study revealed significant structural changes in these clusters compared to the neutral ones, and emphasized the important role of electron correlation in their stability.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Applied
Yue Yuan, Xiuqin Dong, Luis Ricardez-Sandoval
Summary: A multi-scale modelling study was conducted to investigate the neighboring effects on syngas combustion in a NiO oxygen carrier-based CLC process. The study found that CO oxidation was slightly weakened by CO neighbors, while it was enhanced by H-2 neighbors. The neighboring effects were also found to benefit the three-step H-2 oxidation process. Experimental results verified the predictions of a DFT-based kMC multi-scale model, which estimated the neighboring effects under practical operating conditions. Furthermore, a DFT-based MF multi-scale model that considered the neighboring effects was developed to accurately predict the system's behavior at larger time scales.
FUEL PROCESSING TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
J. Lepinoux
Summary: Modelling precipitation in concentrated binary alloys involves revisiting the fundamentals of precipitation process. Atomic Kinetic Monte Carlo simulations have been shown to be effective in generating data about the evolution of clusters during precipitation. The dynamics of clusters, particularly their free energy and volume, can be crucial in developing a comprehensive Cluster Dynamics model for concentrated alloys.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Spectroscopy
Arti Yadav, Rajni Chaudhary, Ashok Singh Bahota, Preeti Prajapati, Jaya Pandey, Aditya Narayan, Poonam Tandon, Venu R. Vangala
Summary: This study investigates the structural, vibrational, and chemical properties of Hydrochlorothiazide (HCTZ) using computational methods and experimental techniques. The formation of hydrogen bonds and the chemical reactivity of HCTZ were analyzed. The findings contribute to a better understanding of the pharmacological effects of HCTZ.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Multidisciplinary
Zong-Jian Wang, Jiyu Chen, Yugai Huang, Zhao-Xu Chen
Summary: The surface composition and atomic arrangement of heterogeneous catalysts were investigated using a density functional theory based Monte Carlo method for PdAg, PdAu, and PdCu alloys. Results showed that Au and Ag segregate on the PdAu and PdAg surfaces, while Pd is enriched on the PdCu surface under vacuum conditions. The surface Pd contents of PdAg and PdAu tend to increase under partial hydrogenation conditions.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Michele Invernizzi, Andreas Kraemer, Cecilia Clementi, Frank Noe
Summary: We propose a efficient sampling method called learned replica exchange (LREX) by combining replica exchange with normalizing flows, which is a class of deep generative models. LREX allows direct exchanges between the fastest-mixing replica and the target distribution, reducing the computational cost compared to standard replica exchange. It also offers several advantages over Boltzmann generators that directly use normalizing flows to sample the target distribution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Johannes T. Margraf, Karsten Reuter
Summary: Density-functional theory is a rigorous framework for describing the ground state properties of atoms, molecules and solids, while a new machine-learning based DFA called Kernel Density Functional Approximation has been developed, which is pure, non-local and transferable, showing remarkable possibilities for diverse interactions and system sizes.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Yifei Chen, Yanan Zhu, Huaiqiang Dou, Hao Gong
Summary: In this study, different Co-N-C models were constructed to investigate the catalytic performance of propylene hydroformylation. The results showed that the electronic density of Co sites and the interaction between Co atoms play a crucial role in catalytic activity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yifei Chen, Yanan Zhu, Huaiqiang Dou, Hao Gong
Summary: In this study, the catalytic performance of different Co-N-C models for propylene hydroformylation was investigated. The results showed that the coordination number and mode of N atoms can regulate the electronic density of Co sites, which in turn affects the catalytic activity. Strong interactions between neighboring Co atoms also impact the catalytic activity and lower the reaction energy barrier. Furthermore, the dominant path of propylene hydroformylation varies among different Co-N-C models.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Summary: Proton hopping is a crucial process in zeolite catalysis, but accurately determining its kinetics is challenging. In this study, a machine learning potential (MLP) was trained to accurately reproduce the potential energy surface of proton hopping in H-CHA zeolite at the Density Functional Theory (DFT) level. The MLP significantly speeds up computations and allows for accurate determination of reaction kinetics beyond standard transition state theory. Nuclear quantum effects (NQEs) were found to have a significant impact on proton hopping kinetics, and kinetic isotope effects can be computed without additional training using PIMD simulations with deuterium.
NATURE COMMUNICATIONS
(2023)
Article
Mechanics
Da Gao, Bijiao He, Chenggeng Wu, Guobiao Cai, Lihui Liu
Summary: This study compares the energy distribution of the chemical reaction C O-2 + O ? CO + O-2 using the Larsen-Borgnakke (L-B) and Q-K methods, and finds that only the Q-K method achieves detailed balance. The study also indicates that detailed balance is reached only when the collision temperature is used to adjust the activation energy, rather than the translational temperature.
Article
Chemistry, Physical
Chi Ho Lee, Silabrata Pahari, Niranjan Sitapure, Mark A. Barteau, Joseph Sang-Il Kwon
Summary: In this study, a new catalyst RuV2 with superior NRR activity under ambient conditions was identified using density functional theory and kinetic Monte Carlo. It exhibits lower thermodynamic overpotential and higher reaction rates compared to pure Ru electrocatalyst.
Article
Chemistry, Physical
Matthew Jura, Marvin Bishop
Summary: This paper computes the scattering functions of nine generations of ideal tri-functional comb and dendrimer polymers using novel graph techniques. The properties of polymers with 9 to 3069 branches are explored. The g-ratios and scattering functions indicate that as the number of branches increases, comb polymers behave more like linear polymers with half the number of branches, while dendrimers become more like spherical objects.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Shiyan Wang, Anirudh Venkatesh, Doraiswami Ramkrishna, Vivek Narsimhan
Summary: A Brownian bridge is a continuous random walk guided by an effective drift to control the endpoint of a stochastic process. While widely applicable in chemical science, the main limitation is the difficulty in determining the effective drift and solving the complex Backward Fokker-Planck equation.
JOURNAL OF CHEMICAL PHYSICS
(2022)
