Journal of Chemical Physics最新文献_第10页

Controlling bulk electrostatics in electrolytes by surface polarization. 通过表面极化控制电解液中的体静电。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0253254

Ralf Blossey, Rudolf Podgornik

引用次数: 0

Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework. 分子的量子电动力学修正：双组分相对论框架中的真空极化和电子自能。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0252409

Kjell Janke, Andrés Emilio Wedenig, Peter Schwerdtfeger, Konstantin Gaul, Robert Berger

引用次数: 0

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency. 以二阶扰动代价获得非共价配合物中电荷转移激发的高精度：状态特异性自洽的重要性。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0246440

Nhan Tri Tran, Lan Nguyen Tran

引用次数: 0

Noise-induced synchronization in coupled quantum oscillators. 耦合量子振荡器中的噪声诱导同步。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0246275

Eric R Bittner, Bhavay Tyagi

引用次数: 0

Electrostatic interactions in nucleosome and higher-order structures are regulated by protonation state of histone ionizable residue. 核小体和高阶结构中的静电相互作用是由组蛋白电离残基的质子化状态调控的。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0252788

Houfang Zhang, Wenhan Guo, Wang Xu, Anbang Li, Lijun Jiang, Lin Li, Yunhui Peng

{"title":"Electrostatic interactions in nucleosome and higher-order structures are regulated by protonation state of histone ionizable residue.","authors":"Houfang Zhang, Wenhan Guo, Wang Xu, Anbang Li, Lijun Jiang, Lin Li, Yunhui Peng","doi":"10.1063/5.0252788","DOIUrl":"https://doi.org/10.1063/5.0252788","url":null,"abstract":"The nucleosome serves as the fundamental unit of chromatin organization, with electrostatic interactions acting as the driving forces in the folding of nucleosomes into chromatin. Perturbations around physiological pH conditions can lead to changes in the protonation states of titratable histone residues, impacting nucleosome surface electrostatic potentials and interactions. However, the effects of proton uptake or release of histone ionizable groups on nucleosome-partner protein interactions and higher-order chromatin structures remain largely unexplored. Here, we conducted comprehensive analyses of histone titratable residue pKa values in various nucleosome contexts, utilizing 96 experimentally determined complex structures. We revealed that pH-induced changes in histone residue protonation states modulated nucleosome surface electrostatic potentials and significantly influenced nucleosome-partner protein interactions. Furthermore, we observed that proton uptake or release often accompanied nucleosome-partner protein interactions, facilitating their binding processes. In addition, our findings suggest that alterations in histone protonation can also regulate nucleosome self-association, thereby modulating the organization and dynamics of higher-order chromatin structure. This study advances our understanding of nucleosome-chromatin factor interactions and how chromatin organization is regulated at the molecular level.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 10","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Function domains and the universal matrix functional of multi-state density functional theory. 多态密度泛函理论中的函数域与泛函。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0249583

Yangyi Lu, Jiali Gao

{"title":"Function domains and the universal matrix functional of multi-state density functional theory.","authors":"Yangyi Lu, Jiali Gao","doi":"10.1063/5.0249583","DOIUrl":"10.1063/5.0249583","url":null,"abstract":"On the basis of recent advancements in the Hamiltonian matrix density functional for multiple electronic eigenstates, this study delves into the mathematical foundation of the multistate density functional theory (MSDFT). We extend a number of physical concepts at the core of Kohn-Sham DFT, such as density representability, to the matrix density functional. In this work, we establish the existence of the universal matrix functional for many states as a proper generalization of the Lieb universal functional for the ground state. Consequently, the variation principle of MSDFT can be rigorously defined within an appropriate domain of matrix densities, thereby providing a solid framework for DFT of both the ground state and excited states. We further show that the analytical structure of the Hamiltonian matrix functional is considerably constrained by the subspace symmetry and invariance properties, requiring and ensuring that all elements of the Hamiltonian matrix functional are variationally optimized in a coherent manner until the Hamiltonian matrix within the subspace spanned by the lowest eigenstates is obtained. This work solidifies the theoretical foundation to treat multiple electronic states using density functional theory.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 10","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11903056/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143604998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments. 磁场循环实验中具有磁等效核的系统的副氢诱导极化的固有损失。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0245351

S V Babenko, O G Salnikov, R Z Sagdeev, I V Koptyug

{"title":"Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments.","authors":"S V Babenko, O G Salnikov, R Z Sagdeev, I V Koptyug","doi":"10.1063/5.0245351","DOIUrl":"https://doi.org/10.1063/5.0245351","url":null,"abstract":"In the present work, we elucidate the inherent loss of net magnetization (⟨Iz⟩) in parahydrogen-induced polarization (PHIP) experiments with magnetic field cycling (MFC) for spin systems containing magnetically equivalent protons. The effects are shown for propane and diethyl ether as representative examples of potential hyperpolarized MRI contrast agents, but the findings of this work are equally applicable to other multispin systems in the liquid or gas phase. These results are relevant to both adiabatic longitudinal transport after dissociation engenders net alignment (ALTADENA) experiments (where 1H nuclei are polarized) and MFC protocols used to transfer parahydrogen spin order to a heteronucleus such as 13C. The investigated effects should be incorporated for a correct evaluation of both the maximum possible NMR signal enhancement and the pairwise selectivity, which are useful in the context of mechanistic studies in the field of catalytic hydrogenation. Among signal enhancement damping factors in ALTADENA, such as T1 relaxation and insufficient adiabaticity of a field sweep, the inherent loss of net magnetization in spin systems containing magnetically equivalent protons (especially in PHIP systems commonly used for mechanistic studies such as propene or propane) has not been thoroughly considered and needs to be clarified. The maximum possible net magnetization in ALTADENA for diethyl ether and propane was shown to be ∑|⟨Iiz⟩| ≈ 0.56 for diethyl ether and ∑|⟨Iiz⟩| ≈ 0.45 for propane, respectively. The inherent loss of net heteronuclear magnetization of the same order of magnitude with an increase in the number of magnetically equivalent protons was also demonstrated for AmMnX-type spin systems.","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"162 10","pages":""},"PeriodicalIF":3.1,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143605010","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models. 评估耦合轨迹方案在全维度二态线性振子耦合模型上的性能。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0252505

Peter Schürger, Lea M Ibele, David Lauvergnat, Federica Agostini

引用次数: 0

Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons. 通过控制激子的动态效应来提高光化学有机合成的反应效率。

IF 3.1 2区化学

Journal of Chemical Physics Pub Date : 2025-03-14 DOI: 10.1063/5.0240938

Harunobu Mitsunuma, Ryosuke Matsubara

引用次数: 0

Numerically stable resonating Hartree-Fock. 数值稳定谐振Hartree-Fock。