Εξειδίκευση τύπου :	Κεφάλαιο βιβλίου
Τίτλος:	Preface of "Handbook of Computational Chemistry"
Δημιουργός/Συγγραφέας:	Leszczynski J. Kaczmarek-Kedziera A. Puzyn T. [EL] Παπαδόπουλος, Μάνθος Γ.[EN] Papadopoulos, Manthos G. [EL] Ραϊς, Χεριμπέρτ[EN] Reis, Heribert Shukla M.K.
Εκδότης:	Springer International Publishing
Ημερομηνία:	2017
Γλώσσα:	Αγγλικά
ISBN:	9783319272825; 9783319272818
DOI:	10.1007/978-3-319-27282-5
Περιγραφή:	It has been an amazing experience to witness and comprehend transformation of chemistry during the twentieth century. Since its ancient beginnings, chemistry has been considered to be an experimental science. However, during the last  years it has been advancing through noticeable contributions of computational methods.This transformation has its roots in both theoretical breakthroughs as well as development of the first computer – Electronic Numerical Integrator and Computer (ENIAC).However, it took about twenty years after creation of ENIAC computers to deliver computational chemistry techniques to scientific community. Such early methods being semi-empirical in nature rely on the number of parameters derived from experiments.Though such an approach unites experimental chemistry origins with new theoretical approaches, in some cases it also produced artificial computational results. Further, it also lacks reliable parameters for some elements. The next, successful chapter for computational chemistry started in the with applications of non-empirical ab initio methods. The first ab initio computer code popular among nontheoreticians – GAUSSIAN – was developed by John A Pople’s group. It initiated a computational chemistry revolution that fired up in when supercomputers became accessible to the general scientific community. Also during this period, the Density Functional Theory approaches gained a prominent position among efficient computational methods.The vital role of computational chemistry inmany research areaswas convincingly acknowledged in when the chemical and physical community celebrated the Nobel Prize that was awarded to two leading computational experts. Walter Kohn and John A. Pople were recognized by the Nobel Committee for their contributions to the development of efficient computational methods for quantum chemistry.
Τίτλος πηγής δημοσίευσης:	Handbook of Computational Chemistry
Σελίδες:	v-vii
Θεματική Κατηγορία:	[EL] Χημεία (Γενικά)[EN] Chemistry (General)
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Είναι μέρος του:	Handbook of computational chemistry
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο