computational Chemistry

1)………………………. is the mathematical description of Chemistry

a- Theoretical Chemistry
b- Computational theoretical chemistry
c- Computational chemistry
d - not all the above
2)…………… it concerns the numerical Computation of molecular
structure and molecular interaction
a- Theoretical Chemistry
b- Computational theoretical chemistry
c-Computational chemistry
d-not all the above
3)............ deals with the formulation of analytical
expression For the Properties of molecules and reaction
a- Theoretical chemistry
b-computational theoretical Chemistry
c- computational chemistry
d - non-computational quantum Chemistry
4) ....is usually used when a mathematical method is well developed that
can be automated on computer.
a- Theoretical chemistry
b-Computational theoretical chemistry
c- Computational chemistry
d- not all the above
5) non- Computational quantum chemistry deals with the Formulation
of………………………. expression For the Properties of molecules and
Their reaction
a quantity
b- quantitative
c-analytical
d- not all the above
6)................. the Computational chemists can make it to assume any
competed number is exact, as not all spectra are perfectly resolved.
a-Theoretical Chemistry
b-computational chemistry
c- The biggest mistake
d- not all the above
7) which of The Following are the Foundation For most of the
computational chemistry theory and computer programs
a-quantum and classical mechanics
b- statically Physics
c- thermodynamics
d-At all the above
8) which of the following is used in particular Perform
from computational Chemistry software
a-electronic structure determinations
b-geometry optimizations
C- Frequency calculations
d- all the above
9) ……….van a group of e methods in which molecular structures can be
calculated using nothing but Schrodinger equation
a- ab initio
b. semi-empirically
c- molecular mechanics
d- not all the above
10…… technique that uses approximates from empirical data to provide
input into mathematical methods.
a- ab initio
b- semi empirical
C- molecular mechanics
d-not all the above
11) In the uses classical Physics, semi- percale or Force Fields to explain
the behavior of atoms, molecule
a- ab initio
b. semi- empirical d
c- molecular mechanics
d- not all the above
12) which of the Following is considered the features
of Ab- Initio
a- uses quantum physics
c-mathematically rigorous
b- no empirical parameters
d- not all the above
13) Ab Initio Capable of Calculating …………….
a-transition
b-excited state
c- a and b
d- not all the above
14) The bad site of D are they are expensive
and take enormous amount of computer CPU time
a- Semi empirical
b- Ab Initio
c-molecular mechanics.
d-not all the above
15) which of the following terms refers to the molecular modelling
computational method that uses equations
obeying on the laws of classical Physics
a - Quantum mechanics
b- molecular Calculations
c- molecular mechanics
d- Quantum theory
16) which of the following software Programs is used for automated de
novo drug design?
a Dock
b-ludi
c-CHEMBD
d-COMfA
17) which of the following operations For Cakulations salon would
generally be carried out using molecular mechanics?
a-molecular and orbital energy
b- Energy its minimization
c- Electrostatic Potentials
d- Transition state geometries
18).................. are set up with the same general structure
as HF?
a- Semi- empirical Calculations
c-molecular mechanics
b- ab initio calculations
d-not all the above
19) Semi-empirical calculations are in than calculation?
a- slower
c- a smaller
b- bigger
d- Faster
20) which of the following the results can be erratic the molecule under
study is similar to molecules in the database
a-ab initio
b- molecular mechanics
c- Semi empirical
d- not call the above
21) Molecular mechanics uses ...............
a- quantum Physics
b - classical Physics
c- a and b
d- not all the above
22) The good side of molecular mechanics it allows modulation of
enormous molecules such as told to be
a- Proteins
c- enzymes
b- segments of DNA daunts
d- a and b
23) which of the Following consists of examining the
time dependent behavior of a molecule, such as ad Vibrational motto.
motion ?
a- statically mechanics
b-molecular Dynamics
C- Thermo dynamics
d- not all the above
24) The application of molecular dynamics to solvent- solute system
allows the Computation of properties such
a- diffusion officiants
b- radial distribution Functions
c- a and b
d - not all the above do
25) do is the mathematical means to exploration thermodin
properties of the bulk materials.
a) Thermodynamics
b- molecular dynamics
c-statically mechanics
d- not all the above
26).....................is one of the best developed Physical theories is
and give us good theoretical starting point
a- Thermodynamics
b- statically mechanics
c- molecular dynamics
d- not all the above
27) Structure. Property relationships are qualitative or quantitative em
Preictally defined relationship between
a-molecular structure
c-atomic structure wees
b-observed Properties to no
d- a and b
28) which of the following the simplest case of structure
Property relationship are qualitative thumbs rules?
a- statically mechanics
b- structure-Property relationships
c- Thermo dynamics
d- not all the above the
29) which of the Following described the Property to of Physical Property
such as (Point boiling)
a – QSAR
b- QSPR
c- QSA
d- not all the above
30) quantitative structure activity relationships being described
a- Physical property
b- chemical Property
c- biological Property
d-biological activity

31) The examples of Genitive structure activity

relationships
a- point boiling
b- Point melting
c- Temperature
d- drug activity
32) They are used when system is too large for an atom by atom
description?
a- Symbolic Calculations
b- Artificial Intelligence
c- molecular Dynamic
d- not all the above
33) Symbolic calculations are used for computational
a- biochemistry
b- microbiology
c- organic chemistry
d- a and b
34) which of the following methods go by the names
De Novo or national drug design
a-symbolic calculations
b- Artificial Intelligence
c-a and b
d- not all the above
35) which of the Following considered the stages of
to do Computational research project?
a- what do you want to know
b- how accurate do you predict the answer will be
c-how long do you expect it to take?
d- All the above

36) The aim of the laboratory course is to give me now. Students

Fundamental knowledge 2002 modally
a- 3rd level
b-4th level too
c-3rd 8 4th level
d- not all above
37) ................. is the process of b displaying information is in any sort of
graphical representation?
a- Hardware vows some
b- software it bitonal
c- Data Visualization
d- not all the above a
38) ..........in TAUCCI include 12 Pc Stations with
dual boot windows XP& Linux OS
a- hardware
b- b-soft ware
c- Data Visualization
d- not all the above
39) which of the following does not Play an important role in the
development of the field of Computational Chemistry
a- Faster computers
b-new discoveries in Fundamental quantum mechanics
c- New Computational methods
d- more efficient software per implementation
40) The terms thermodynamics comes from the Greek words d theme and
dynamic which means
a - Heat Power
b- Heat transfer
c- Heat energy
d - Heat motion
41) The terms theoretical Chemistry may be defined as a the ……
description of Chemistry
a- Physical
b- theoretical
c- mathematical
d- not all the above
42) there are idea ways to approach theoretical Chemistry problems
a- two
b-three
c- Four
d- ten
43) Computational chemistry has become a useful ways (81 I to
investigate materials that are too be to …………find
a- difficult
c- available
b. easier
d-not all the above
44) which of the following are the Foundation For most cep
of the Computational chemistry theory and computer Programs
a-classical mechanics
b- thermodynamics
c- statistical Physics
d-At all the above
45) using computational chemistry Software, you can stand
unparticular Perform
a-electronic structure determinations
b- geometry optimizations
c- Frequency Calculations.
d- At all the above
46) which of the following considered the most important numerical
techniques For Computational chemistry
a- ab initio
b- semi empirical io tome
c-molecular mechanics
d- At all the above t o
47) Semiem Pirical calculations have been very successful. in
computational ……….
a- biological chemistry
c- Physics Chemistry
b- inorganic chemistry
d- organic Chemistry.
48) Semi empirical methods have been devised specifically
For the description of …….as well
a- biological chemistry
b- organic Chemistry
c- inorganic Chemistry
d- physics Chemistry
49) Molecular dynamics consists of examining the time po defendent
behavior of
a-atoms
b-nudes
c - molecule
d- a and c
50) Thermodynamics is one of the best developed theories and it give us a
good theoretical Starting point?
a- Physical
b- chemical
c- biological
d-all the above

51) There are two ways to approach theoretical Chemistry Problems?

a- True
b- False
52) Computational theoretical Chemistry is secondary
Concerned with the numerical Computation
a- True
b- False
53) Computational quantum chemistry deals with the other Formulation of
analytical expressions for the properties of atomic and their reactions.
a- True
b- False
54) The term computational chemistry is usually used when a
mathematical method is sufficiently well developed
a- True
b- False
55)non- computational chemistry is the application of chemical
mathematical and computing skills of the solution interesting chemical
Problems.
a- True
b- False
56) Computational chemistry uses Com Putters to generated t
Formation such as Properties of molecules or our Simulated experimental
results.
a- True
b- False

57) Computational chemistry has become a useful way to Investigate

materials that are too difficult to Find?
a- True
b- False
58) Computational chemistry helps chemists make prediction after
running the actual experiments
a- True
b- False
59) The quantum and classical mechanics as well as statistical physics and
Thermodynamics are the foundation For most of the non-Computational
chemistry?
a- True
b- False

60) Computational chemistry Software used in Calculation

of rate is constants for Physical reactions?
a- True
b- False
61) Computational chemistry hardware used in Calculation of rate
constants for physical reactions?
a- True
b- False

62) Computational chemistry software used in calculation of many other

molecular and balk Physical and chemical
Properties
a- True
b- False
63) ab initio a group of methods in which molecules structure can't be
calculated
a- True
b- False
64). Semi -empirical techniques use approximations from
empirical data to provide the input into the mathematical models?
a- True
b- False
65) The Term ab-inito was first used in quantum Top - Chemistry by
Robert Parr and Coworkers?
a- True
b- False
66) Ab initio quantum chemistry methods attempt to solve a true
the electronic Maxwell equation?
a- True
b- False
67) Semi-empirical Like ab initio methods, are generally based on Finding
Solutions to the Schrodinger equation
a- True
b- False

68) molecular mechanics can be used for molecule as large as enzymes?

a- True
b- False

69) Semi-empirical uses classical physics?

a- True
b- False
70) molecular mechanics Does not calculate electronic
a- True
b- False
71) molecular mechanics less demanding computationally
than ab-initio methods?
a- True
b- False

72) Semi-empirical uses quantum Physics?

a- True
b- False
73) Semi empirical uses many approximations?
a- True
b- False

74) Ab-initio uses had classical Physics?

a- True
b- False

75) Ab-initio does not depend ad on experimental data

a- True
b- False
76) Ab-initio Computationally cheaper?
a- True
b- False
77) Semi-empirical calculations are set up with the same general 8
structure as HF?
a- True
b- False
78) Semi empirical are slower than ab-initio calculation?
a- True
b- False
79) There are many chemical properties that are not Fined in the
molecular mechanics approach?
a- True
b- False
80) molecular dynamics consists of the time dependent behavior of
atoms?
a- True
b- False
81) Statistical mechanics Computations are often tacked onto the end of
ab-initio calculations for gas Phare Properties?
a- True
b- False
82) Statistical mechanics is one of the best developed
Physical theories and it give us a good theoretical Starting point on for
analysis of its molecular systems
a- True
b- False

(83) Thermodynamics is one of the best developed physical theories and it

give us a good theoretical starting Point?
a- True
b- False
84) Structure pro Party + relationship is only quantitating defined
relationships between molecular structure and observed Properties?
a- True
b- False

85) The Simplest care of 7 structure Property relationships - are

qualitative thumb rules?
a- True
b- False
86) when the property being described is a Physical Property, this is
referred to Quantitative structure Property Relationship (Q SPR)
a- True
b- False
87) when the property being described a type of an IT - biological activity
this referred to (QSAR)?
a- True
b- False
88) symbolic Calculations are performed when the system is just too small
for an atom?
a- True
b- False
89) The aim of the laboratory course that is being being given at
TAU Starting in the 2nd Semester 2006?
a- True
b- False
90) The aim Laboratory course is to give of the 3rd and 4th
level student Fundamental knowledge?
a- True
b- False
91) The laboratory Course it is not aimed at experimental chemists
in all disciplines?
a- True
b- False
92) Computer Hardware a computer is defined as All Physical
Parts of computer that you can see, touch and feel
a- True
b- False
93) They are two types of software are system software and
Application software?
a- True
b- False

94). An application b Hardware is used to do as pacific task?

a- True
b- False
95) Data Visualization is the process of displaying it
information send any sort of u Pictorial or graphical
representation?
a- True
b- False
96) Hardware in TAUCCL includes 14 Pe stations with two dual
boot windows xp?
a- True
b- False
97) The games you Play ton computer are examples Hardware? a-
True
b- False
98) Hardware in TAUCCi includes 12 Pc Stations with so
dual boot of Windows XP?
True
b- False
99) Gaussian Wo3 includes (ab initio – Semi- empirical molecular
mechanics?
True
b- False

100) Hype chem 7,5 includes (ab initio - dynamics calculation

just?
True
b- False