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理论与计算化学教学中的课程思政.

• Authors : 侯华¹; 王宝山¹

• Source: University Chemistry. 2024, Vol. 39 Issue 2, p307-313. 7p.

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碘催化下氯苯的氯代反应--用理论计算化学方法深度分析一道高考试题.

• Authors : 柏一慧¹ ; 毛倩芸²; 张恬²

• Source: University Chemistry. 2023, Vol. 38 Issue 10, p306-312. 7p.

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理论与计算化学在基础化学课程中的应用：1,2-环氧化物开环反应.

• Authors : 赵容浩¹; 黄职钱¹; 杨一莹¹

• Source: University Chemistry. 2023, Vol. 38 Issue 8, p299-304. 6p.

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Retorn als inicis de la química teòrica i computacional de Catalunya

Subjects: Química quàntica; química teòrica; química computacional

• Source: Revista de la Societat Catalana de Química; Núm. 22 (2023); 64-71; Revista de la Societat Catalana de Química; No. 22 (2023); 64-71; Revista de la Societat Catalana de Química; Núm. 22

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Retorn als inicis de la química teòrica i computacional de Catalunya

Subjects: Química quàntica; química teòrica; química computacional

• Source: Revista de la Societat Catalana de Química; Núm. 22 (2023); 64-71; Revista de la Societat Catalana de Química; No. 22 (2023); 64-71; Revista de la Societat Catalana de Química; Núm. 22

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A Polarizable QM/MM Model That Combines the State-Averaged CASSCF and AMOEBA Force Field for Photoreactions in Proteins

• Authors : Song, Chenchen; Wang, Lee-Ping

Subjects: Chemical Sciences; Physical Chemistry; Theoretical and Computational Chemistry

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Parameter-Fitting-Free Continuum Modeling of Electric Double Layer in Aqueous Electrolyte

• Authors : Shibata, Masao Suzuki; Morimoto, Yu; Zenyuk, Iryna V

Subjects: Chemical Sciences; Physical Chemistry; Theoretical and Computational Chemistry

• Source: Journal of Chemical Theory and Computation. 20(14)

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How to Sample Dozens of Substitutions per Site with λ Dynamics

• Authors : Hayes, Ryan L; Cervantes, Luis F; Santos, Justin Cruz Abad

Subjects: Chemical Sciences; Physical Chemistry; Theoretical and Computational Chemistry

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Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis

• Authors : Shen, Hengyuan; Head-Gordon, Martin

Subjects: Chemical Sciences; Physical Chemistry; Theoretical and Computational Chemistry

• Source: The Journal of Physical Chemistry A. 128(26)

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Electronic energy transfer ionization in naphthalene–CO 2 clusters reveals excited states of dry ice

• Authors : Lemmens, Alexander K; Wannenmacher, Anna; Dias, Nureshan

Subjects: Chemical Sciences; Physical Chemistry; Theoretical and Computational Chemistry

• Source: Chemical Science. 15(34)

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