نتائج البحث

Multi-Level Protocol for Mechanistic Reaction Studies Using Semi-Local Fitted Potential Energy Surfaces.

• Authors : Piskor T; HQS Quantum Simulations GmbH, Rintheimer Straße 23, 76131 Karlsruhe, Germany.; Theoretical Physics, Saarland University, 66123 Saarbrücken, Germany.

Subjects: Thermodynamics*; Models, Chemical ; Machine Learning

• Source: International journal of molecular sciences [Int J Mol Sci] 2024 Aug 05; Vol. 25 (15). Date of Electronic Publication: 2024 Aug 05.Publisher: MDPI Country of Publication: Switzerland NLM ID: 101092791 Publication Model: Electronic Cited Medium: Internet ISSN: 1422-0067

تفاصيل العنوان

Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy.

• Authors : Ding, Ye^1,2,3 (AUTHOR) ; Huang, Jing^2,3 (AUTHOR)

Subjects: *THERMODYNAMICS; *POTENTIAL energy; *MOLECULAR dynamics

• Source: International Journal of Molecular Sciences. Feb2024, Vol. 25 Issue 3, p1448. 18p.

تفاصيل العنوان

Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function.

• Authors : Fan, Qunchao¹ (AUTHOR); Wen, Lin¹ (AUTHOR); Jian, Jun¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. 3/15/2023, Vol. 123 Issue 6, p1-15. 15p.

تفاصيل العنوان

Changes in Convective Available Potential Energy and Convective Inhibition under Global Warming.

• Authors : Chen, Jiao¹ (AUTHOR); Dai, Aiguo² (AUTHOR) ; Zhang, Yaocun³ (AUTHOR)

• Source: Journal of Climate. Mar2020, Vol. 33 Issue 6, p2025-2050. 26p. 3 Graphs, 17 Maps.

تفاصيل العنوان

Density-scaling exponents and virial potential-energy correlation coefficients for the (2 n, n) Lennard-Jones system.

• Authors : Friisberg, Ida¹ ; Costigliola, Lorenzo¹ ; Dyre, Jeppe¹

• Source: Journal of Chemical Sciences. Jul2017, Vol. 129 Issue 7, p919-928. 10p.

تفاصيل العنوان

An ab initio method for locating potential energy minima

• Authors : Holmstrom, Erik [CHILE]

• Source: Physical Review E

تفاصيل العنوان

Theoretical study of [Si,O,C,O] species: Prediction of new species on triplet potential energy surface.

• Authors : Mondal, Bhaskar¹ (AUTHOR); Ghosh, Deepanwita¹ (AUTHOR); Das, Abhijit K.¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. 2011, Vol. 111 Issue 3, p606-615. 10p. 2 Diagrams, 4 Charts, 3 Graphs.

تفاصيل العنوان

Advanced Potential Energy Surfaces for Condensed Phase Simulation

• Authors : Demerdash, Omar; Yap, Eng-Hui; Head-Gordon, Teresa

Subjects: Chemical Sciences; Physical Chemistry; Bioengineering

• Source: Annual Review of Physical Chemistry. 65(1)

تفاصيل العنوان

Pressure dependence of rate coefficients of unimolecular and chemical activation reactions connected to the potential energy wells of chlorinated monosilanes by RRKM calculations

• Authors : Kaito Noda; Nílson Kunioshi; Yoshihiro Jagawa

Subjects: Inorganic Chemistry; chemistry.chemical_compound; Chemistry

• Source: International Journal of Chemical Kinetics. 53:1036-1049

تفاصيل العنوان

Tropical tree cover in a heterogeneous environment: A reaction-diffusion model.

• Authors : Wuyts, Bert^1,2,3 ; Champneys, Alan R.³; Verschueren, Nicolas^1,3

Subjects: *REACTION-diffusion equations; *FOREST reserves; *POTENTIAL energy

• Source: PLoS ONE. 6/27/2019, Vol. 14 Issue 6, p1-16. 16p.

تفاصيل العنوان