Panagiotis Karamertzanis
Panagiotis Karamertzanis
Scientific Officer
Verified email at echa.europa.eu
TitleCited byYear
A third blind test of crystal structure prediction
GM Day, WDS Motherwell, HL Ammon, SXM Boerrigter, RG Della Valle, ...
Acta Crystallographica Section B: Structural Science 61 (5), 511-527, 2005
4202005
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ...
Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009
3762009
Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ...
Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011
3322011
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials
SL Price, M Leslie, GWA Welch, M Habgood, LS Price, PG Karamertzanis, ...
Physical Chemistry Chemical Physics 12 (30), 8478-8490, 2010
2282010
Salt or cocrystal? A new series of crystal structures formed from simple pyridines and carboxylic acids
S Mohamed, DA Tocher, M Vickers, PG Karamertzanis, SL Price
Crystal Growth and Design 9 (6), 2881-2889, 2009
1692009
Ab initio crystal structure prediction—I. Rigid molecules
PG Karamertzanis, CC Pantelides
Journal of computational chemistry 26 (3), 304-324, 2005
1332005
Can the formation of pharmaceutical cocrystals be computationally predicted? I. Comparison of lattice energies
N Issa, PG Karamertzanis, GWA Welch, SL Price
Crystal Growth and Design 9 (1), 442-453, 2008
1312008
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations
T van Mourik, PG Karamertzanis, SL Price
The Journal of Physical Chemistry A 110 (1), 8-12, 2006
1202006
Can the formation of pharmaceutical cocrystals be computationally predicted? 2. Crystal structure prediction
PG Karamertzanis, AV Kazantsev, N Issa, GWA Welch, CS Adjiman, ...
Journal of Chemical Theory and Computation 5 (5), 1432-1448, 2009
1122009
Ab initio crystal structure prediction. II. Flexible molecules
PG Karamertzanis, CC Pantelides
Molecular Physics 105 (2-3), 273-291, 2007
1102007
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides, SL Price, ...
International journal of pharmaceutics 418 (2), 168-178, 2011
1052011
Energy minimization of crystal structures containing flexible molecules
PG Karamertzanis, SL Price
Journal of Chemical Theory and Computation 2 (4), 1184-1199, 2006
992006
Efficient handling of molecular flexibility in lattice energy minimization of organic crystals
AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides
Journal of chemical theory and computation 7 (6), 1998-2016, 2011
972011
Computer-aided molecular design of solvents for accelerated reaction kinetics
H Struebing, Z Ganase, PG Karamertzanis, E Siougkrou, P Haycock, ...
Nature chemistry 5 (11), 952, 2013
962013
The polymorphism of progesterone: Stabilization of a ‘disappearing’polymorph by co‐crystallization
RW Lancaster, PG Karamertzanis, AT Hulme, DA Tocher, TC Lewis, ...
Journal of pharmaceutical sciences 96 (12), 3419-3431, 2007
872007
Modeling the interplay of inter-and intramolecular hydrogen bonding in conformational polymorphs
PG Karamertzanis, GM Day, GWA Welch, J Kendrick, FJJ Leusen, ...
The Journal of chemical physics 128 (24), 06B619, 2008
782008
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
DE Braun, PG Karamertzanis, SL Price
Chemical Communications 47 (19), 5443-5445, 2011
692011
Is the induction energy important for modeling organic crystals?
GWA Welch, PG Karamertzanis, AJ Misquitta, AJ Stone, SL Price
Journal of chemical theory and computation 4 (3), 522-532, 2008
642008
Challenges of crystal structure prediction of diastereomeric salt pairs
PG Karamertzanis, SL Price
The Journal of Physical Chemistry B 109 (36), 17134-17150, 2005
632005
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction
PG Karamertzanis, P Raiteri, M Parrinello, M Leslie, SL Price
The Journal of Physical Chemistry B 112 (14), 4298-4308, 2008
602008
The system can't perform the operation now. Try again later.
Articles 1–20