EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method.

Autor: Martin-Noble GC; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Reilley D; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Rivas LM; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Smith MD; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States., Schrier J; Department of Chemistry, Haverford College , Haverford, Pennsylvania 19041, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2015 Jul 14; Vol. 11 (7), pp. 3364-74.

Quantum chemistry reveals thermodynamic principles of redox biochemistry.

Autor: Jinich, Adrian^1,2, Flamholz, Avi³, Ren, Haniu¹, Kim, Sung-Jin^4,5, Sanchez-Lengeling, Benjamin¹, Cotton, Charles A. R.⁶, Noor, Elad⁷, Aspuru-Guzik, Alán^8,9,10, Bar-Even, Arren⁶ Bar-Even@mpimp-golm.mpg.de

Publikováno v: PLoS Computational Biology. 10/24/2018, Vol. 14 Issue 10, p1-22. 22p. 1 Chart, 5 Graphs.

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation.

Autor: Sturluson, Arni, Huynh, Melanie T., Kaija, Alec R., Laird, Caleb, Yoon, Sunghyun, Hou, Feier, Feng, Zhenxing, Wilmer, Christopher E., Colón, Yamil J., Chung, Yongchul G., Siderius, Daniel W., Simon, Cory M.

Publikováno v: Molecular Simulation; Sep/Oct2019, Vol. 45 Issue 14/15, p1082-1121, 40p

Handbook of Materials Modeling : Methods: Theory and Modeling

Autor: Wanda Andreoni, Sidney Yip

The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensive