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Chemical Physics papers — page 199

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Melting Domain Size and Recrystallization Dynamics of Ice Revealed by Time-Resolved X-ray Scattering
The phase transition between water and ice is ubiquitous and one of the most important phenomena in nature. Here, we performed time-resolved x-ray scattering experiments capturing the melting and…
Cheolhee Yang, Marjorie Ladd-Parada, Kyeongmin Nam et al.Feb 7, 2023
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Improving Variational Monte Carlo Optimization by Avoiding Statistically Difficult Parameters
Modern quantum Monte Carlo (QMC) methods often capture electron correlation through both explicitly correlating Jastrow factors and small to mid-sized configuration interaction (CI) expansions. Here,…
Scott M. Garner, Eric NeuscammanFeb 6, 2023
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Quantum Embedding Method for the Simulation of Strongly Correlated Systems on Quantum Computers
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or…
Max Rossmannek, Fabijan Pavošević, Angel Rubio et al.Feb 6, 2023
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Adiabatic extraction of nonlinear optical properties from real-time time-dependent electronic-structure theory
Real-time simulations of laser-driven electron dynamics contain information about molecular optical properties through all orders in response theory. These properties can be extracted by assuming…
Benedicte Sverdrup Ofstad, Håkon Emil Kristiansen, Einar Aurbakken et al.Feb 6, 2023
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Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms.…
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte et al.Feb 6, 2023
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Stabilising effects of lumped integration schemes for the simulation of metal-electrolyte reactions
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of…
T. Hageman, E. Martínez-PañedaFeb 6, 2023
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An image of the heteroatom influence in acyclic polyenes
The study is devoted to development of the theory of the heteroatom influence in acyclic polyenes from a local perspective. The charge redistribution due to introduction of heteroatom(s) (X) is…
Viktorija GineityteFeb 5, 2023
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A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a…
Maria-Andreea Filip, Alex J. W. ThomFeb 4, 2023
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Geometric-algebraic approach to acid-base equilibrium
Closed-form expressions for the pH of ideal weak acid and weak acid buffer solutions (and their titration with a strong base) were obtained and analyzed with the aid of computer algebra systems.…
Anthony Caicedo, Juan C. Morales, Carlos A. ArangoFeb 3, 2023
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Impact of Spatial Inhomogeneity on Excitation Energy Transport in the Fenna-Matthews-Olson Complex
The dynamics of the excitation energy transfer (EET) in photosynthetic complexes is an interesting question both from the perspective of fundamental understanding and the research in artificial…
Amartya Bose, Peter L. WaltersFeb 3, 2023
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Electrical noise in electrolytes: a theoretical perspective
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-scale electrochemistry, NMR relaxometry and Surface Force Balance measurements, all probe electrical…
Thê Hoang Ngoc Minh, Jeongmin Kim, Giovanni Pireddu et al.Feb 3, 2023
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Vibrational infrared and Raman spectrum of HCOOH from variational computations
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm-1 beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational…
Gustavo Avila, Alberto Martín Santa Daría, Edit MátyusFeb 2, 2023
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Simulating Nuclear Dynamics with Quantum Effects
This paper, part of a Roadmap article, provides an account of the status and the current challenges in the area of nuclear quantum dynamics simulations, and presents advances in theory and…
Sharon Hammes-Schiffer, Nancy Makri, Mariana RossiFeb 2, 2023
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Laser-Induced Cavitation for Controlling Crystallization from Solution
We demonstrate that a cavitation bubble initiated by a Nd:YAG laser pulse below breakdown threshold induces crystallization from supersaturated aqueous solutions with supersaturation and laser-energy…
Nagaraj Nagalingam, Aswin Raghunathan, Vikram Korede et al.Feb 2, 2023
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Interparticle correlations and chemical bonding from physical side: Covalency versus atomicity and ionicity
In this Chapter we reexamine the concept of covalency and ionicity on example of the simplest molecules. First, starting from the exact expression for the two-particle wave…
Ewa Brocławik, Maciej Fidrysiak, Maciej Hendzel et al.Feb 2, 2023
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Facilitating method development for reverse fill/flush flow modulation by using a tunable auxiliary pressure source instead of a fixed bleed capillary
The conventional reverse fill/flush flow modulation for comprehensive two-dimensional gas chromatography requires a bleed capillary column to be connected to the outlet of the modulator channel. The…
Aleksandra LelevicFeb 1, 2023
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First-principles theory of electrochemical capacitance
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to…
Tobias BinningerFeb 1, 2023
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HOAX: A Hyperparameter Optimization Algorithm Explorer for Neural Networks
Computational chemistry has become an important tool to predict and understand molecular properties and reactions. Even though recent years have seen a significant growth in new algorithms and…
Albert Thie, Maximilian F. S. J. Menger, Shirin FarajiFeb 1, 2023
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Coherence Transfer and Destructive Interference in Two-Dimensional Coherence Maps
Coherence maps (CMs) in multidimensional spectroscopy report total interference of all quantum coherent pathways. Detailed understanding of how this interference manifests spectroscopically is vital…
Amitav Sahu, Vivek TiwariFeb 1, 2023
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A study of simulating Raman spectra for alkanes with a machine learning-based polarizability model
Polarizability is closely related to many fundamental characteristics of molecular systems and plays an indispensable role in simulating the Raman spectra. However, the calculations of polarizability…
Mandi Fang, Shi Tang, Zheyong Fan et al.Jan 31, 2023
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A compact and highly collimated atomic/molecular beam source
We describe the design, characterization and application of a simple, highly collimated and compact atomic/molecular beam source. This source is based on a segmented capillary design, constructed…
Geetika Bhardwaj, Saurabh Kumar Singh, Pranav R. ShirhattiJan 31, 2023
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Non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model
We present an efficient implementation of analytical non-adiabatic derivative coupling elements for the coupled cluster singles and doubles model. The derivative coupling elements are evaluated in a…
Eirik F. Kjønstad, Henrik KochJan 30, 2023
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Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more…
Róbert Izsák, Aleksei V Ivanov, Nick S. Blunt et al.Jan 30, 2023
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Impact of solvent on state-to-state population transport in multistate systems using coherences
Understanding the pathways taken by a quantum particle during a transport process is an enormous challenge. There are broadly two different aspects of the problem that affect the route taken. First…
Amartya Bose, Peter L. WaltersJan 30, 2023
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First-principles calculation of the frequency-dependent dipole polarizability of argon
In this work we report state-of-the-art theoretical calculations of the dipole polarizability of the argon atom. Frequency dependence of the polarizability is taken into account by means of the…
Michał Lesiuk, Bogumił JeziorskiJan 29, 2023
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