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The new version (INCL4.6) of the Li`ege intranuclear cascade (INC) model for the description of spallation reactions is presented in detail. Compared to the standard version (INCL4.2), it incorporates several new features, the most…

Nuclear Theory · Physics 2015-06-11 Alain Boudard , Joseph Cugnon , Jean-Christophe David , Sylvie Leray , Davide Mancusi

We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…

Soft Condensed Matter · Physics 2022-07-26 M. Hvozd , T. Patsahan , O. Patsahan , M. Holovko

A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…

Soft Condensed Matter · Physics 2016-09-21 Artee Bansal , D. Asthagiri , Kenneth R. Cox , Walter G. Chapman

Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…

The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…

Chemical Physics · Physics 2026-03-12 Raidel Martin-Barrios , Abhirami Vijayakumar , Jingchun Wang , Markus Meuwly

Exact soliton solutions of a modified Landau-Lifshitz equation for the magnetization of conducting ferromagnet in the presence of a spin-polarized current are obtained by means of inverse scattering transformation. From the analytical…

Other Condensed Matter · Physics 2009-11-11 Z. D. Li , J. Q. Liang , Lu Li , W. M. Liu

The CH$_3$O and CH$_2$OH radicals can be important precursors of complex organic molecules (COMs) in interstellar dust. The COMs presumably originating from these radicals were abundantly found in various astronomical objects. Because each…

Astrophysics of Galaxies · Physics 2024-10-03 Atsuki Ishibashi , Hiroshi Hidaka , W. M. C. Sameera , Yasuhiro Oba , Naoki Watanabe

Understanding concentrated electrolytes requires a theory that spans local hydration and mesoscale interfacial assembly. We present an integrated workflow-SCOPE-that combines (i) enhanced sampling focused on a single Li+ ion, (ii)…

Soft Condensed Matter · Physics 2026-01-27 Xiaoxu Ruan , Fabrice Roncoroni , David Prendergast , Tod A Pascal

The selection of suitable ionic liquids (ILs) is critical for CO2 capture and electrocatalytic conversion into valuable chemical products. The screening process can be enhanced with theoretical simulations that reveal the…

Chemical Physics · Physics 2025-08-14 Jikai Sun , Alejandro Gallegos , Runtong Pan , Jianzhong Wu

Electron transfer (ET) at electrochemical interfaces is central to energy conversion and storage, yet its theoretical and computational modeling remain active research areas. This review elucidates key concepts and theories of ET kinetics,…

Chemical Physics · Physics 2026-03-10 Mengke Zhang , Yanxia Chen , Marko M. Melander , Jun Huang

The exchange contribution to the energy of the hydrogen atom interacting with a proton is calculated from the polarization expansion of the wave function using the conventional surface-integral formula and two formulas involving volume…

Quantum Physics · Physics 2016-11-02 Piotr Gniewek , Bogumił Jeziorski

We consider the nonlinear Schr\"{o}dinger equation with a point-like source term. The soliton interaction with such a singular potential yields a critical solution behavior. That is, for the given value of the potential strength and the…

Numerical Analysis · Mathematics 2015-03-19 Debananda Chakraborty , Jae-Hun Jung , Emmanuel Lorin

We investigate the role of hydrogen collisions in NLTE spectral line synthesis, and introduce a new general empirical recipe to determine inelastic charge transfer (CT) and bound-bound hydrogen collisional rates. This recipe is based on…

Solar and Stellar Astrophysics · Physics 2018-10-24 Rana Ezzeddine , Thibault Merle , Bertrand Plez , Marwan Gebran , Frédéric Thévenin , Mathieu Van der Swaelmen

Shocks, modelled over a broad range of parameters, are used to construct a new tool to deduce the mechanical energy and physical conditions from observed atomic or molecular emission lines. We compute magnetised, molecular shock models with…

Astrophysics of Galaxies · Physics 2022-03-14 Andrew Lehmann , Benjamin Godard , Gillaume Pineau des Forêts , Alba Vidal-García , Edith Falgarone

Theoretical calculations of the conductivity of sodium nitrate in water are presented and compared with experimental measurements. The method of direct correlation force in the framework of the interionic theory is used for the calculation…

Soft Condensed Matter · Physics 2013-12-17 H. Krienke

The spin polarization measurements of particles emitted in heavy-ion collisions have opened the possibility for new phenomenological investigations of spin physics in relativistic fluids. The theoretical predictions of global polarization…

Nuclear Theory · Physics 2022-12-13 M. Buzzegoli , F. Becattini , G. Inghirami , I. Karpenko , A. Palermo

Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…

Materials Science · Physics 2025-11-20 Davide Tisi , Sergey Pozdnyakov , Michele Ceriotti

A new method allowing calculation of the stability of chelate complexes with Mg2+ ion in water have been developed. The method is based on two-stage scheme for the complex formation. The first stage is the ligand transfer from an arbitrary…

Chemical Physics · Physics 2009-10-05 F. V. Grigoriev , A. Yu. Golovacheva , A. N. Romanov , O. A. Kondakova , V. B. Sulimov

Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning has extended the boundaries of quantum chemistry by…

Chemical Physics · Physics 2020-11-05 Michael Gastegger , Kristof T. Schütt , Klaus-Robert Müller

Previously a compact formula for total reaction cross section for heavy-ion collisions as a function of energy was obtained by treating the angular momentum $l$ as a continuous variable. The accuracy of the continuum approximation is…

Nuclear Theory · Physics 2012-12-11 Cheuk-Yin Wong
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