✦ LIBER ✦

Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory

✍ Scribed by Wu, Qin; Van Voorhis, Troy

Book ID: 111680028
Publisher: American Chemical Society
Year: 2006
Tongue: English
Weight: 93 KB
Volume: 110
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp061848y

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Extracting electron transfer coupling el

Extracting electron transfer coupling elements from constrained density functional theory

✍ Wu, Qin; Van Voorhis, Troy 📂 Article 📅 2006 🏛 American Institute of Physics 🌐 English ⚖ 474 KB

Constrained Density Functional Theory an

Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer

✍ Wu, Qin; Van Voorhis, Troy 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 119 KB

Difficulties in the calculation of elect

Difficulties in the calculation of electron spin resonance parameters using density functional methods

✍ H.U. Suter; V. Pleß; M. Ernzerhof; B. Engels 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 702 KB

Density functional theory is applied to the calculation of the isotropic hyperfine coupling constants in some small rt~&~ules. Various functionals are tested. The agreement of the calculated values to experimental data and values obtained from sophisticated ab initio methods depends on the function

Structural and electronic properties of

Structural and electronic properties of InmSen microclusters: density functional theory calculations

✍ Ş. Erkoç; Ş. Katircioğlu; T. Yilmaz 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 109 KB

Insight into the copper coordination env

Insight into the copper coordination environment in the prion protein through density functional theory calculations of EPR parameters

✍ William M. Ames; Sarah C. Larsen 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

Density functional theory calculations o

Density functional theory calculations of one electron Rydberg states in Li atom

✍ M. B. Viswanath; K. D. Sen 📂 Article 📅 1989 🏛 Springer 🌐 English ⚖ 146 KB