来源：Physchem 发布时间：2025/7/10 14:08:11

选择字号： 小 中 大

文献清单：“理论与计算化学”方向 | MDPI Physchem

期刊名：Physchem

期刊主页：https://www.mdpi.com/journal/physchem

还在为筛选文献而发愁？别急，这份“理论与计算化学”方向的文献清单，也许能为你提供灵感！

1.

英文标题:Assessing Quantum Calculation Methods for the Account of Ligand Field in Lanthanide CompoundsImage

中文标题:评估镧系化合物中配体场的量子计算方法

文章链接：https://www.mdpi.com/2673-7167/3/2/19

MDPI引用格式:Toader, A.M.; Frecus, B.; Oprea, C.I.; Buta, M.C. Assessing Quantum Calculation Methods for the Account of Ligand Field in Lanthanide Compounds.Physchem2023, 3, 270-289.https://doi.org/10.3390/physchem3020019

2.

英文标题:Examining the Hydration Behavior of Aqueous Calcium Chloride (CaCl₂) Solution via Atomistic Simulations

中文标题:通过原子模拟研究氯化钙 (CaCl₂) 水溶液的水化行为

文章链接：https://www.mdpi.com/2673-7167/3/3/22

MDPI引用格式:Yan, L.; Balasubramanian, G. Examining the Hydration Behavior of Aqueous Calcium Chloride (CaCl₂) Solution via Atomistic Simulations.Physchem2023, 3, 319-331.https://doi.org/10.3390/physchem3030022

3.

英文标题:Capture and Reaction of CO₂and H₂Catalyzed by a Complex of Coronene: A Computational Study

中文标题:晕苯复合物催化 CO₂和 H₂的捕获和反应：计算研究

文章链接：https://www.mdpi.com/2673-7167/3/3/24

MDPI引用格式:Guillén, L.G.; Fomina, L.; Salcedo, R. Capture and Reaction of CO₂and H₂Catalyzed by a Complex of Coronene: A Computational Study.Physchem2023, 3, 342-354.https://doi.org/10.3390/physchem3030024

4.

英文标题:Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions

中文标题:尖晶石氧化物颗粒形状的原子级建模及其在OER条件下的重塑

文章链接：https://www.mdpi.com/2673-7167/4/1/4

MDPI引用格式: Avc1, Ö.N.; Sementa, L.; Fortunelli, A. Atomistic Modeling of Spinel Oxide Particle Shapes and Reshaping under OER Conditions.Physchem2024, 4, 43-60.https://doi.org/10.3390/physchem4010004

5.

英文标题:Phosphatidylinositol-4,5-biphosphate (PIP2)-Dependent Thermoring Basis for Cold-Sensing of the Transient Receptor Potential Melastatin-8 (TRPM8) Biothermometer

中文标题:磷脂酰肌醇-4,5-二磷酸（PIP2）依赖性热环基础，用于瞬时受体电位褪黑素-8（TRPM8）生物温度计的冷感应

文章链接：https://www.mdpi.com/2673-7167/4/2/8

MDPI引用格式: Wang, G. Phosphatidylinositol-4,5-biphosphate (PIP2)-Dependent Thermoring Basis for Cold-Sensing of the Transient Receptor Potential Melastatin-8 (TRPM8) Biothermometer.Physchem2024, 4, 106-119.https://doi.org/10.3390/physchem4020008

6.

英文标题:Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations

中文标题:反式偶氮苯平衡结构的综合研究：气体电子衍射和量子化学计算

文章链接：https://www.mdpi.com/2673-7167/4/2/10

MDPI引用格式: Pogonin, A.E.; Kurochkin, I.Y.; Eroshin, A.V.; Zavalishin, M.N.; Zhabanov, Y.A. Comprehensive Study of Equilibrium Structure of Trans-Azobenzene: Gas Electron Diffraction and Quantum Chemical Calculations.Physchem2024, 4, 131-145.https://doi.org/10.3390/physchem4020010

7.

英文标题:A Computational Study of the Mechanism and Kinetics of the 4-Methyl Aniline Reaction with OH Radicals

中文标题:4-甲基苯胺与OH自由基反应机理及动力学的计算研究

文章链接：https://www.mdpi.com/2673-7167/4/2/11

MDPI引用格式: Pham, T.V. A Computational Study of the Mechanism and Kinetics of the 4-Methyl Aniline Reaction with OH Radicals.Physchem2024, 4, 146-156.https://doi.org/10.3390/physchem4020011

8.

英文标题:The Theories of Rubber Elasticity and the Goodness of Their Constitutive Stress–Strain Equations

中文标题:橡胶弹性理论及其本构应力-应变方程的优度

文章链接：https://www.mdpi.com/2673-7167/4/3/21

MDPI引用格式: Villani, V.; Lavallata, V. The Theories of Rubber Elasticity and the Goodness of Their Constitutive Stress–Strain Equations. Physchem 2024, 4, 296-318. https://doi.org/10.3390/physchem4030021

9.

英文标题:Fitting Quality of NMR Relaxation Data to Differentiate Asphalt Binders

中文标题:核磁共振弛豫数据拟合质量对沥青粘合剂的区分

文章链接：https://www.mdpi.com/2673-7167/4/4/27

MDPI引用格式: Herndon, R.M.; Lai, K.; Abdelrahman, M.; Woelk, K. Fitting Quality of NMR Relaxation Data to Differentiate Asphalt Binders.Physchem2024, 4, 389-401.https://doi.org/10.3390/physchem4040027

10.

英文标题:Deciphering the Coarse-Grained Model of Ionic Liquid by Tunning the Interaction Level and Bead Types of Martini 3 Force Field

中文标题:通过调节 Martini 3 力场的相互作用水平和珠子类型来解释离子液体的粗粒度模型

文章链接：https://www.mdpi.com/2673-7167/4/4/29

MDPI引用格式: Konar, S.; Elahi, A.; Chaudhuri, S. Deciphering the Coarse-Grained Model of Ionic Liquid by Tunning the Interaction Level and Bead Types of Martini 3 Force Field.Physchem2024, 4, 420-430.https://doi.org/10.3390/physchem4040029

11.

英文标题:Near-Infrared Transitions from the Singlet Excited States to the Ground Triplet State of the S2 Molecule

中文标题:S2分子从单重激发态到基态三重态的近红外跃迁

文章链接：https://www.mdpi.com/2673-7167/3/1/9

MDPI引用格式:Xiao, L.; Yan, B.; Minaev, B.F. Near-Infrared Transitions from the Singlet Excited States to the Ground Triplet State of the S2 Molecule.Physchem2023, 3, 110-124.https://doi.org/10.3390/physchem3010009

12.

英文标题:Enhancing Predictive Accuracy Under Data Scarcity: Modeling Molecular Interactions to Describe Sealing Material Compatibility with Bio-Hybrid Fuels

中文标题:吸附位点数和扩散颗粒在受限液体中吸附动力学的作用（朗缪尔动力学）

文章链接：https://www.mdpi.com/2673-7167/3/1/1

MDPI引用格式:de Souza, R.F.; de Almeida, R.R.R.; Omori, E.K.; de Souza, R.T.; Lenzi, E.K.; Evangelista, L.R.; Zola, R.S. Role of the Number of Adsorption Sites and Adsorption Dynamics of Diffusing Particles in a Confined Liquid with Langmuir Kinetics.Physchem2023, 3, 1-12.https://doi.org/10.3390/physchem3010001

13.

英文标题:A Multi-Wavelength Raman Study of Some Oligothiophenes and Polythiophene

中文标题:一些寡噻吩和聚噻吩的多波长拉曼研究

文章链接：https://www.mdpi.com/2673-7167/3/2/14

MDPI引用格式:Parker, S.F.; Trevelyan, J.E.; Smith, T.; Williams, K.P.J. A Multi-Wavelength Raman Study of Some Oligothiophenes and Polythiophene.Physchem2023, 3, 210-219.https://doi.org/10.3390/physchem3020014

14.

英文标题:Micromagnetic Approach to the Metastability of a Magnetite Nanoparticle and Specific Loss Power as Function of the Easy-Axis Orientation

中文标题:微磁方法研究磁铁矿纳米粒子的亚稳态和比损耗功率随易轴取向的变化

文章链接：https://www.mdpi.com/2673-7167/3/3/20

MDPI引用格式:Roa, N.; Restrepo, J. Micromagnetic Approach to the Metastability of a Magnetite Nanoparticle and Specific Loss Power as Function of the Easy-Axis Orientation.Physchem2023, 3, 290-303.https://doi.org/10.3390/physchem3030020

15.

英文标题:Antoine Equation Coefficients for Novichok Agents (A230, A232, and A234) via Molecular Dynamics Simulations

中文标题:通过分子动力学模拟计算诺维乔克毒剂（A230、A232 和 A234）的安托万方程系数

文章链接：https://www.mdpi.com/2673-7167/3/2/17

MDPI引用格式:Chalaris, M.; Koufou, A. Antoine Equation Coefficients for Novichok Agents (A230, A232, and A234) via Molecular Dynamics Simulations.Physchem2023, 3, 244-258.https://doi.org/10.3390/physchem3020017