日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations

DFTB 参数化以 Platinum 为例——实现、验证和实际考虑

Purtscher, Felix R S; Penz, Armin; Gallmetzer, Josef M; Gamper, Jakob; Hofer, Thomas S

Tackling Orientational Isomerism in Metal-Organic Frameworks Comprising Low-Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential

利用模拟退火结合神经网络势能方法解决由低对称性连接分子构成的金属有机框架中的取向异构现象

Hörfarter, Benedikt E; Seiwald, Stefan; Hofstötter, Clemens; Penz, Armin; Gallmetzer, Josef M; Hofer, Thomas S

Reduced Frequency of Prolonged Sporadic Hemiplegic Migraine Attacks Following Fremanezumab Treatment-A Case Report

弗瑞马珠单抗治疗后持续性散发性偏瘫性偏头痛发作频率降低——病例报告

Hotz, Julian Frederic; Kaindl, Lisa; Krebs, Stefan; Vigl, Marion; Ferrari, Julia; Neumann, Christian; Han, Robert; Ritscher, Lavinia; Sykora, Marek; Gallmetzer, Paolo

Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy

通过先进的恒温化策略实现气态系统分子动力学模拟中分子自由度的均分

Gamper, Jakob; Gallmetzer, Josef M; Listyarini, Risnita Vicky; Weiss, Alexander K H; Hofer, Thomas S

Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications

DFTB3/3OB中锆的参数化:研究用于生物医学和材料科学应用的复杂锆化合物的途径

Penz, Armin; Gamper, Jakob; Gallmetzer, Josef M; Purtscher, Felix R S; Hofer, Thomas S

Pantoea stewartii subsp. stewartii an Inter-Laboratory Comparative Study of Molecular Tests and Comparative Genome Analysis of Italian Strains

斯氏泛菌亚种斯氏亚种:意大利菌株分子检测和比较基因组分析的实验室间比较研究

Scala, Valeria; Pucci, Nicoletta; Fiorani, Riccardo; L'Aurora, Alessia; Polito, Alessandro; Marsico, Marco Di; Aiese Cigliano, Riccardo; Barra, Eleonora; Ciarroni, Serena; De Amicis, Francesca; Fascella, Salvatore; Gaffuri, Francesca; Gallmetzer, Andreas; Giacobbi, Francesca; Grieco, Pasquale Domenico; Gualandri, Valeria; Mason, Giovanna; Pasqua di Bisceglie, Daniela; Rizzo, Domenico; Silletti, Maria Rosaria; Talevi, Simona; Testa, Marco; Tocci, Cosimo; Loreti, Stefania

Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO(3) Perovskites

采用实验和理论相结合的方法研究铜掺杂LaMnO(3)钙钛矿的电子和磁性

Gallmetzer, Josef M; Purtscher, Felix R S; Gamper, Jakob; Mohammadi, Asghar; Feyerherm, Ralf; Riedel, Wiebke; Penner, Simon; Hofer, Thomas S

Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations

UMCM-9多晶型物的比较研究:基于原子模拟的结构、动力学和储氢性能

Gallmetzer, Josef M; Gamper, Jakob; Kröll, Stefanie; Hofer, Thomas S

Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method

利用表面跳跃和半经验方法研究偶氮-艾司西酞普兰的光异构化动力学

Gallmetzer, Hans Georg; Sangiogo Gil, Eduarda; González, Leticia

Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal-organic frameworks

多孔结构的极性分析:金属有机框架中溶剂变色染料的封装

Schwartz, Heidi A; Atar, Murat; Spilles, Matthias; Fill, Michael; Ott, Manuel; Purtscher, Felix R S; Gallmetzer, Josef M; Öcal, Baris; Olthof, Selina; Griesbeck, Axel; Meerholz, Klaus; Hofer, Thomas S; Ruschewitz, Uwe