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Frozen orbital QM/MM methods for density functional theory

✍ Scribed by R.B. Murphy; D.M. Philipp; R.A. Friesner

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

QM/MM Boundaries Across Covalent Bonds:

✍ Kairys, Visvaldas; Jensen, Jan H. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 226 KB

fireball / amber : An Efficient Local-Or

✍ Mendieta-Moreno, Jesús I.; Walker, Ross C.; Lewis, James P.; Gómez-Puertas, Paul 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 554 KB

A Hybrid QM−MM Potential Employing Hartr

✍ Lyne, Paul D.; Hodoscek, Milan; Karplus, Martin 📂 Article 📅 1999 🏛 American Chemical Society 🌐 English ⚖ 112 KB

Linearity condition for orbital energies

✍ Imamura, Yutaka; Kobayashi, Rie; Nakai, Hiromi 📂 Article 📅 2011 🏛 American Institute of Physics 🌐 English ⚖ 457 KB

Generalized Hybrid-Orbital Method for Co

✍ Jingzhi Pu; Jiali Gao; Donald G. Truhlar 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 198 KB 👁 1 views

A QM/MM Implementation of the Self-Consi

✍ Cui, Qiang; Elstner, Marcus; Kaxiras, Efthimios; Frauenheim, Thomas; Karplus, Ma 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 361 KB