The application of quantum mechanics (QM) to computational chemistry is shown by explaining the Schrdinger equation and showing how this equation led to the simple H眉ckel method, from which the extended H眉ckel method followed. This sets the stage well for ab initio theory, in Chapter 5....
This text offers an introduction to the fundamentals of quantum mechanics as they apply to chemistry. The second part of the book provides introductions to molecular spectroscopy, chemical dynamics, and computational chemistry applied to the treatment of electronic structures of atoms, molecules, radicals...
Errol Lewars.Computational Chemistry:Introduction to the Theory and Applications of Molecular and Quantum Mechanics.. 2004LEWARS, E. Computational Chemistry: ... R Berger - 《Angewandte Chemie International Edition》 被引量: 128发表: 2004年 Introduction to Quantum Mechanics in Computational Chemistry ...
Quantum communication is a rising interdisciplinary field which combines classical communication andquantum mechanics. 摘要量子通信是经典通信和量子力学相结合的一门新兴交叉学科. 期刊摘选 Most of the calculations performed in computational chemistry rely onquantum mechanics. ...
When calculating how molecules interact in solution, trea... J Gao,TR Furlani - 《Computational Science & Engineering IEEE》 被引量: 14发表: 1995年 Quantum Mechanics for Chemists Quantum Mechanics for Chemists is designed to provide chemistry undergraduates with a basic understanding of the ...
Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics. 2nd ed. Alphen aan den Rijn, Netherlands; Kluwer; 2004.E. Lewars. COMPUTATIONAL CHEMISTRY: Introduction to the Theory and Applications of Molecular and Quantum Mechanics. Kluwer Academic Publish- ...
Computational Chemistry--Introduction to the Theory and Applications of Molecular and Quantum Mechanics; Kluwer Academic Publishers: Dordrecht, The ... EG Lewars - 科学出版社 被引量: 350发表: 2011年 Quantum Mechanics: Foundations and Applications This text attempts to present the whole range of ...
- 《Environmental Toxicology & Chemistry》 被引量: 21发表: 2006年 The Use of Quantum Mechanics Derived Descriptors in Computational Toxicology The aim of this chapter is to outline the theoretical background and application of quantum mechanics (QM) derived descriptors in computational toxicology,......
Combined quantum mechanics/molecular mechanics (QM/AW) methods provide an accurate and efficient energetic description of complex chemical and biological s... H Hu,W Yang - 《Annual Review of Physical Chemistry》 被引量: 452发表: 2008年 Microscopic models for quantum mechanical calculations of chemi...
Quantum chemistry applies quantum mechanics to the theoretical study of chemical systems. It aims, in principle, to solve the Schrödinger equation for the system under scrutiny; however, its complexity for all but the simplest of atoms or molecules requires simplifying assumptions and approximations,...