Computational Chemistry
Rablen PR (2000) J Am Chem Soc 122:357 Holt J, Karty JM (2001) J Am Chem Soc 123:9564 Exner O, Cˇa ́rsky P (2003) J Am Chem Soc ...
Answers Chapter 1, Harder Questions, Answers Q1 Was there computational chemistry before electronic computers were available? Co ...
References Lykos P (1997) Chapter 2 “The evolution of computers in chemistry. In: Zielinski TJ, Swift ML (eds) Using computers ...
Work in one of the conventional fields is not, by tradition, regarded as com- putational chemistry, but it can become such if th ...
Chapter 1, Harder Questions, Answers Q4 Is it surprising that the geometry and energy (compared to that of other isomers) of a m ...
Bearing in mind that MM algorithms are heavily parameterized, this does not seem so surprising: the mathematician John von Neuma ...
Chapter 1, Harder Questions, Answers Q6 Should calculations from first principles (ab initio) necessarily be preferred to those ...
exotic molecules or reactions by semiempirical calculations would be expected to be unreliable for lack of appropriate parameter ...
Chapter 1, Harder Questions, Answers Q8 Consider the docking of a potential drug molecule X into the active site of an enzyme: a ...
First let’s refresh our memories as to the basic technique behind synthesis by combinatorial chemistry: this is outlined here us ...
The choice and justification thereof is very much an individual matter: what kind of chemistry fascinates you? You can read abou ...
(a) Thompson KC, Crittenden DL, Jordan mJT (2005) J Am Chem Soc 127:4954. (b) Schreiner PR (2000) Angew Chem Int Ed Engl 39:323 ...
A deuterium atom is heavier than a hydrogen atom, but the real point is not its weight, which involves gravity, but its mass, wh ...
A B B A B B A B B A B B (1) and (2) two different molecules if we distinguish (somehow label) the Bs a resonance hybrid Since A– ...
Chapter 2, Harder Questions, Answers Q5 Why are chemists but rarely interested in finding and characterizing second-order and hi ...
Chapter 2, Harder Questions, Answers Q6 What kind(s) of stationary points do you think a second-order saddle point connects? A s ...
energy–distance graph for that motion is the force constant for the vibration (i.e. the second derivative of the energy with res ...
The question of the possible breaking of a C–H bond here in preference to inversion has been considered [2]. References Ter-Ako ...
Chapter 2, Harder Questions, Answers Q10 Consider two PESs for the HCNÆHNC reaction: (a), a plot of energy versus the H–C bond l ...
Chapter 3, Harder Questions, Answers Q2 Do you think it is possible (in practical terms? In principle?) to develop a forcefield ...
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