Subject: CCL:CC semantics

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Mon, 30 Jun 1997 13:36:55 +0100

Buyong Ma, 23 Jun 1997:

> We all know that computational chemistry is a young discipline ...

I disagree.  To me, computational chemistry started around 1800 with 
Dalton's law of multiple proportions, Gay-Lussac's law of relative 
volumes of reacting gases, etc.  Indeed, the latter chemist stated 
almost two centuries ago:   

"We are perhaps not far removed from the time when we shall be able to
submit the bulk of chemical phenomena to calculation" 
(J.L. Gay-Lussac, 1808)

And Charles Babbage, the "Father of the Computer":

"All of chemistry, and with it crystallography, would become a branch
of mathematical analysis which, like astronomy, taking its constants 
from observation, would enable us to predict the character of any new 
compound and possibly the source from which its formation might be 
anticipated" 
(Ch. Babbage, 1838)

At the time of these writers computational chemistry was little more 
than a dream, but Babbage's vision is uncannily precise in its 
predictions!  Evidently, the concept of computational chemistry is as 
old as the history of modern chemistry.

Jems >--<

Quotes from T J O'Donnell
http://www.eecs.uic.edu/~tj/quotes.html#computational_chemistry

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JENS SPANGET-LARSEN  
Department of Chemistry      Phone:  +45 46757781 + 2710
Roskilde University (RUC)    Fax:    +45 46757721 
P.O.Box 260                  E-Mail: [email-masked]
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From: "Lestaw K. Bieniasz" <[email-masked]>
Date: Mon, 30 Jun 1997 16:41:19 +0200 (W. Europe Daylight Time)

Tuebingen, 27.06.97

Dear Dr. Buyong Ma,

Yes, you're right I posted that letter a couple of months ago,
but there were not too many responses.
(Nevertheless, I wish to thank to those who responded).

My personal point of view (unfortunately not shared with the
scientific establishment) is that we should not pay
too much attention to the classification of scientific activities.
It should not really matter whether somebody is doing chemistry or physics
or physical chemistry, etc. The only thing that matters should be the
quality of the research. I wish we all could say "we do science",
instead of trying hard to specify which particular part of it we do.
I am sure this attitude would bring more progress into science, since
it would allow the individuals to freely cross the real or imaginary
borders between various research areas. This way of looking at science
would also remove some of the semantic difficulties that you mention.

But of course this is an idealistic dream, since in reality
everything in science is divided into disciplines, and this system is very
conservative, although as you rightly point out, there is a lot of
overlapping between the disciplines (often viewed as uncomfortable).
Now, since it looks that we indeed have to live in this reality, then
my suggestion simply is that we use right words to denote things.
Thus, in my opinion the term "computational chemistry" should be used to
denote what it (literally) means. And it certainly means a combination
of chemistry and computations, without specifying whether the subject is
molecular or not.  This understanding of computational chemistry is in a
certain contrast to the current practice, in which the term "computational
chemistry" is often interpreted in a much narrower sense, so that if my
suggestion is accepted, it would indeed mean a certain enlargement of the
scope of the (currently understood) computational chemistry.
Note, however, that I have not invented this "new" definition, because
it is already contained in one of the volumes of "Reviews in Computational
Chemistry" !

In the same spirit, I think that the term "molecular modelling" should
be used to denote any kind of modelling in which the assumed molecular
structure of matter plays a central role, independently of whether the
modelling is computational or not, although in practice it will of course
be mostly computational, because non-computational methods are of limited
use here.

With best regards,

			Yours sincerely,

						L.Bieniasz

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