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Przemyslaw
D.
Dopieralski
mclar@elrond.chem.uni.wroc.pl
Home page
Journal articles
2011
DOI
P Dopieralski
,
A Burakowski
,
Z Latajka
,
I Olovsson
(2011)
Hydration
of
NaHCO3,
KHCO3,
(HCO3-)2,
HCO3-
and
CO32-
from
Molecular
Dynamics
Simulation
and
Speed
of
Sound
Measurements
Chem. Phys. Lett.
507:
89
Abstract:
Notes:
DOI
P Dopieralski
,
P Anjukandi
,
M Rueckert
,
M Shiga
,
J Ribas-Arino
,
D Marx
(2011)
On
the
role
of
polymer
chains
in
transducing
external
mechanical
forces
to
benzocyclobutene
mechanophores
J. Mat. Chem.
21:
8309
Abstract:
Notes:
DOI
P Dopieralski
,
J Ribas–Arino
,
D Marx
(2011)
Force–transformed
Free
Energy
Surfaces
and
Trajectory
Shooting
Simulations
Reveal
the
Mechano–stereochemistry
of
Cyclopropane
Ring–opening
Reactions
Angew. Chem. Int. Ed.
50:
7105
Abstract:
Notes:
DOI
P Dopieralski
,
C L Perrin
,
Z Latajka
(2011)
On
the
intramolecular
hydrogen
bond
in
solution.
Car-Parrinello
and
Path
Integrals
Molecular
Dynamics
perspective
J. Chem. Theory Comput.
7:
3505
Abstract:
Notes:
DOI
O V Shishkin
,
P Dopieralski
,
I V Omelchenko
,
L Gorb
,
Z Latajka
,
J Leszczynski
(2011)
Dynamical
Non-Planarity
of
Benzene.
Evidences
from
the
Car-Parrinello
Molecular
Dynamics
Study
J. Phys. Chem. Lett.
2:
2881
Abstract:
Notes:
2010
DOI
P Dopieralski
,
Z Latajka
,
I Olovsson
(2010)
Proton
transfer
dynamics
in
crystalline
maleic
acid
from
molecular
dynamics
calculations
J. Chem. Theory Comput.
6:
1455
Abstract:
Notes:
DOI
O V Shishkin
,
P Dopieralski
,
G V Palamarchuk
,
Z Latajka
(2010)
Rotation
around
glycosidic
bond
as
driving
force
of
proton
transfer
in
protonated
2’-deoxyriboadenosine
monophosphate
(AMP)
Chem. Phys. Lett.
490:
221
Abstract:
Notes:
DOI
P Dopieralski
,
Z Latajka
,
I Olovsson
(2010)
Proton
transfer
dynamics
in
the
(HCO3-)2
dimer
of
KHCO3
from
Car-Parrinello
and
Path
Integrals
molecular
dynamics
calculations
Acta Cryst. B
66:
222
Abstract:
Notes:
2009
DOI
P Dopieralski
,
J Panek
,
Z Latajka
(2009)
First-principles
investigation
of
isomerization
by
proton
transfer
in
beta-fumaric
acid
crystal
J. Chem. Phys.
130:
164517
Abstract:
Notes:
DOI
P D Dopieralski
,
Z Latajka
,
I Olovsson
(2009)
Proton
distribution
in
KHCO3
from
ab
initio
molecular
dynamics
simulation
Chem. Phys. Lett.
2009:
476.
223
Abstract:
Notes:
DOI
P Dopieralski
,
J Panek
,
K Mierzwicki
,
Z Latajka
,
H Ratajczak
,
A Barnes
(2009)
Theoretical
study
on
the
polarizability
and
hyperpolarizability
of
hydrogen
bonded
complexes
of
nitropyridines
with
hydrogen
fluoride
J. Mol. Struct. THEOCHEM
916:
72
Abstract:
Notes:
2008
DOI
H Ratajczak
,
A J Barnes
,
J Baran
,
A M Yaremko
,
Z Latajka
,
P Dopieralski
(2008)
Anharmonic
interactions
and
infrared
bandshape
of
the
hydrogen
bond
vibration
of
potassium
hydrogen
(deuterium)
maleate
crystals
J. Mol. Struct.
887:
9-19
Abstract:
Notes:
Conference papers
2012
P Dopieralski
,
J Ribas–Arino
,
D Marx
(2012)
Mechanochemistry
of
Covalent
Bond
Breaking
from
First
Principles
Simulations
In: NIC Symposium 2012
Edited by:K. Binder, G. Munster, R. Kremer.
115-122
John von Neumann Institute for Computing (NIC)
Abstract:
Notes:
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