PAROLE IN INGLESE ASSOCIATE CON «SEMIEMPIRICAL»
semiempirical
semi
empirical
quantum
chemistry
methods
based
hartree
fock
formalism
make
many
approximations
obtain
some
parameters
from
data
they
very
important
computational
treating
large
molecules
where
full
method
without
semiempirical
merriam
webster
adjective
ˈpir
kəl
partly
especially
involving
assumptions
relying
extent
observation
experiment
empiric
derived
rather
than
theory
simplified
versions
using
corrections
improve
introduction
modern
models
neglect
diatomic
differential
overlap
nddo
which
matrix
replaced
unit
pddg
mndo
improved
employing
pairwise
distance
directed
gaussian
modification
have
been
developed
chemical
department
wayne
abstract
review
outlines
general
purpose
special
vocabulary
springer
modify
introducing
functions
highly
demanding
molecular
orbital
model
article
file
instant
mopac
wiley
library
reviewed
emphasis
established
wires
overlap‐based
hybrid
density
functional
perturbative
second
applications
proposed
mixing
standard
generalized
gradient
ggas
improvement
sugar
pucker
profiles
self
consistent
tight
binding
dftb
10 LIBRI IN INGLESE ASSOCIATI CON «SEMIEMPIRICAL»
Scopri l'uso di
semiempirical nella seguente selezione bibliografica. Libri associati con
semiempirical e piccoli estratti per contestualizzare il loro uso nella letteratura.
This volume is an autobiography of Michael Dewar, eminent developer of the semi-empirical method of theoretical/computational chemistry.
Michael James Steuart Dewar, 1992
2
Computational Chemistry: Introduction to the Theory and ...
M.J.S. Dewar, A Semiempirical Life, 1992 Abstract Semiempirical quantum
mechanical calculations are based on the Schr€odinger equation. This chapter
deals with SCF semiempirical methods, in which repeated diagonalization of the
Fock ...
3
Computational Chemistry: A Practical Guide for Applying ...
4 Semiempirical Methods Semiempirical calculations are set up with the same
general structure as a HF calculation in that they have a Hamiltonian and a wave
function. Within this framework, certain pieces of information are approximated or
...
4
Computational Chemistry and Molecular Modeling: Principles ...
Semiempirical calculations are much faster than their ab initio counterparts. Their
results, however, can be very wrong if the molecule being computed is not similar
enough to the molecules in the database used to parameterize the method.
K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori, 2008
5
Computational Medicinal Chemistry for Drug Discovery
Several methods to reduce this effort have been developed for semiempirical
methods (since they experienced this difficulty much earlier than first-principles
methods). Stewart et al. [145] proposed a simplified diagonalization procedure
based ...
Patrick Bultinck, Hans De Winter, Wilfried Langenaeker, 2003
6
Theory and Applications of Computational Chemistry: The ...
We shall only list some methodological issues that had to be resolved in the
development of semiempirical QM/MM methods. These include the choice of a
proper QM/MM coupling scheme [105] (mechanical, electronic, polarized, ...
Clifford Dykstra, Gernot Frenking, Kwang Kim, 2011
7
Non-covalent Interactions: Theory and Experiment
In the case of semiempirical QM methods the situation is even more difficult since
here some portion of the correlation energy (via empirical parameters) is covered
. The first attempt to include the dispersion energy into semiempirical QM ...
Pavel Hobza, Klaus Müller-Dethlefs, 2010
8
Advances in Chemical Physics, New Methods in Computational ...
Whenever such calculations provide a realistic description, the underlying
semiempirical model can be used for explaining and predicting chemical
behavior in terms of simple qualitative concepts. Current developments in
semiempirical ...
I. Prigogine, Stuart A. Rice, 2009
9
Computational Modeling of Polymers
In this case, one generally uses semiempirical methods to evaluate the rest of the
integrals from experimental data and thus to correct the errors introduced by the
neglect of the noncalculated integrals. In general, semiempirical methods are ...
10
Genetic Algorithms and Genetic Programming for Multiscale ...
5.3.8 Semiempirical parameter interactions The multiobjective optimization of the
semiempirical parameters for ethylene resulted in 61 different optimal parameter
sets. Figure 5.16 depicts the histogram of the deviation of the 11 semiempirical ...
Kumara Narasimha Sastry, 2007
NOTIZIE DOVE SI INCLUDE IL TERMINE «SEMIEMPIRICAL»
Vedi di che si parla nei media nazionali e internazionali e come viene utilizzato il termine ino
semiempirical nel contesto delle seguenti notizie.
Quantum Mechanical/Molecular Mechanical Studies on Spectral …
In semiempirical QM methods, many terms in the ab initio formalism are neglected and many others are taken from experiment or calibrated against reliable ... «RedOrbit, ago 08»
