Results 231 to 240 of about 663,691 (274)
Some of the next articles are maybe not open access.
2022
This chapter is concerned with computational chemistry, which refers to the use of computers to predict molecular structure and reactivity. It considers the central aim of electronic structure calculation to solve the electronic Schrödinger equation. Hartree-Fock formalism guides the calculation of molecular orbitals, while density functional theory ...
Kendall N. Houk, Fang Liu
openaire +2 more sources
This chapter is concerned with computational chemistry, which refers to the use of computers to predict molecular structure and reactivity. It considers the central aim of electronic structure calculation to solve the electronic Schrödinger equation. Hartree-Fock formalism guides the calculation of molecular orbitals, while density functional theory ...
Kendall N. Houk, Fang Liu
openaire +2 more sources
Monatshefte für Chemie - Chemical Monthly, 2008
Abstract This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by two ‘parameters’: the basis set employed and the level of electron correlation adopted.
Wai-Kee Li +2 more
openaire +2 more sources
Abstract This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by two ‘parameters’: the basis set employed and the level of electron correlation adopted.
Wai-Kee Li +2 more
openaire +2 more sources
Utilizing high performance computing for chemistry: parallel computational chemistry
Physical Chemistry Chemical Physics, 2010Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software ...
Wibe A, de Jong +9 more
openaire +2 more sources
Computational Organic Chemistry
ChemInform, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
openaire +1 more source
1995
Computational Chemistry starts by arguing that the uses of computers in chemistry are many and varied. This ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text introduces the many methods currently used by practising computational chemists and shows the value of ...
H. Grant Guy, Richards W. Graham
openaire +1 more source
Computational Chemistry starts by arguing that the uses of computers in chemistry are many and varied. This ranges from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text introduces the many methods currently used by practising computational chemists and shows the value of ...
H. Grant Guy, Richards W. Graham
openaire +1 more source
2018
Computational Chemistry begins with an introduction to computation and the use of computers in chemistry. Next it turns to quantum chemistry and quantum chemical methods. The chapter that follows examines molecular mechanical methods. There follows a chapter on geometry optimization.
openaire +1 more source
Computational Chemistry begins with an introduction to computation and the use of computers in chemistry. Next it turns to quantum chemistry and quantum chemical methods. The chapter that follows examines molecular mechanical methods. There follows a chapter on geometry optimization.
openaire +1 more source
Computational Medicinal Chemistry
Journal of Medicinal Chemistry, 2010Martin, Stahl, Jürgen, Bajorath
openaire +2 more sources
Applied computational chemistry
Chemical Society Reviews, 2014Israel, Fernández, Fernando P, Cossío
openaire +2 more sources
Computers in clinical chemistry
Analytical Chemistry, 1974R H, Laessig, T H, Schwartz
openaire +2 more sources