This version of the pk talk include some notes in each slide explaning the main ideas that I want to communicate with each picture

1. Communication Techniques and Technology Transfer
2016-2017
10 X 10
IMAGES SECONDS
Sílvia Escayola Gordils
Developing
New
Tools
to
Study
Excited
States
in
DNA
Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com

2. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
DNA
is
an
essen6al
molecule
and
it
is
composed
of
small
organic
molecules,
the
nucleobases,
which
can
undergo
photochemical
reac6ons

3. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
To
study
photochemical
reac6ons
we
have
to
take
into
account
the
excited
states
of
the
molecule
and
the
crossings
between
different
states

4. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
The
crossing
points
between
different
PES
(Poten6al
Energy
Surface)
are
known
as
conical
intersec6ons,
and
are
very
important
in
order
to
determine
the
reac6vity
of
the
molecule

5. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
The
treatment
of
these
elements
of
the
poten6al
energy
surface
only
can
be
done
computa6onally
using
methods
based
on
quantum
mechanics

6. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
But
even
we
have
the
tools
to
do
it,
nowadays
there
is
not
enough
computa6onal
power
to
treat
big
systems
like
DNA,
and
we
have
to
find
simplified
models
instead

7. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
For
this
reason
there
are
combined
methods
that
allow
us
to
divide
the
system
in
different
layers,
like
an
onion.
And
treat
each
part
at
different
levels
of
theory

8. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
Using
this
strategy,
the
most
relevant
part
for
the
reac6vity
can
be
treated
with
a
quantum
mechanics
method
and
the
environment
with
a
cheaper
method

9. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
However,
these
combined
methods
do
not
include
all
the
tools
needed
to
op6mize
conical
intersec6ons
and
some
implementa6ons
of
the
code
have
to
be
made

10. Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
The
modifica6ons
of
the
code
have
to
be
tested
using
some
simplified
models
like
nucleobases
or
nucleo6des
and
also
with
more
demanding
models
like
DNA
strands

11. Energy
Difference
(S1-­‐S0)
in
hartree
No.
of
Microitera6ons
cycle
Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com
Finally,
we
analyze
the
results
obtained,
which
indicates
that
there
is
an
improvement
of
the
conical
intersec6on
op6miza6on
process.
So,
we
have
achieved
a
good
tool
to
study
DNA
systems

12. Thanks
for your
attention
10 X 10
IMAGES SECONDS
Sílvia
Escayola
Gordils
Ÿ
@silviaescayola
Ÿ
www.silviaescayola.wordpress.com