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P. Karamertzanis · SciRah

Researcher profile · Semantic Scholar

P. Karamertzanis

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P. Karamertzanis — researcher profile on SciRah

h-index: 33
Works: 49
Citations: 3,908

Most-cited papers

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
G. Day, T. G. Cooper, A. Cruz-Cabeza, Katarzyna E. Hejczyk +27 more
2009Acta Crystallographica Section B Structural Science359 citations Open access
Semantic Scholar
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test
David A. Bardwell, C. Adjiman, Y. Arnautova, E. Bartashevich +37 more
2011Acta Crystallographica Section B Structural Science341 citations Open access
Semantic Scholar
A third blind test of crystal structure prediction.
G. Day, W. Motherwell, H. Ammon, S. Boerrigter +23 more
2005Acta Crystallographica Section B Structural Science325 citations Open access
Semantic Scholar
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.
S. Price, M. Leslie, Gareth W. A. Welch, M. Habgood +3 more
2010Physical Chemistry, Chemical Physics - PCCP287 citations
Semantic Scholar
Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization.
K. P. Friedman, M. Gagne, Lit-Hsin Loo, P. Karamertzanis +18 more
2019Toxicological Sciences225 citations Open access
Semantic Scholar
Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids
S. Mohamed, D. Tocher, M. Vickers, P. Karamertzanis +1 more
2009187 citations
Semantic Scholar
Computer-aided molecular design of solvents for accelerated reaction kinetics.
H. Struebing, Zara Ganase, P. Karamertzanis, Eirini Siougkrou +5 more
2013Nature Chemistry162 citations
Semantic Scholar
Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies
Nizar Issa, P. Karamertzanis, Gareth W. A. Welch, S. Price
2009150 citations
Semantic Scholar
Ab initio crystal structure prediction—I. Rigid molecules
P. Karamertzanis, C. Pantelides
2005Journal of Computational Chemistry131 citations
Semantic Scholar
Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction.
P. Karamertzanis, A. V. Kazantsev, Nizar Issa, Gareth W. A. Welch +3 more
2009Journal of Chemical Theory and Computation128 citations
Semantic Scholar
Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals.
A. V. Kazantsev, P. Karamertzanis, C. Adjiman, C. Pantelides
2011Journal of Chemical Theory and Computation119 citations
Semantic Scholar
Ab initio crystal structure prediction. II. Flexible molecules
P. Karamertzanis, C. Pantelides
2007114 citations
Semantic Scholar
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
A. V. Kazantsev, P. Karamertzanis, C. Adjiman, C. Pantelides +4 more
2011International journal of pharmaceutics112 citations
Semantic Scholar
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.
T. van Mourik, P. Karamertzanis, S. Price
2006Journal of Physical Chemistry A95 citations
Semantic Scholar
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.
P. Karamertzanis, G. Day, Gareth W. A. Welch, J. Kendrick +3 more
2008Journal of Chemical Physics90 citations
Semantic Scholar
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
D. Braun, P. Karamertzanis, S. Price
2011Chemical Communications88 citations Open access
Semantic Scholar
The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization.
R. Lancaster, P. Karamertzanis, A. T. Hulme, D. Tocher +2 more
2007Journal of Pharmacy and Science78 citations
Semantic Scholar
Energy minimization of crystal structures containing flexible molecules
P. Karamertzanis, S. Price
200676 citations
Semantic Scholar
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction.
P. Karamertzanis, P. Raiteri, M. Parrinello, M. Leslie +1 more
2008Journal of Physical Chemistry B69 citations
Semantic Scholar
Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?
D. Braun, P. Karamertzanis, Jean-Baptiste Arlin, A. Florence +4 more
2010Crystal Growth & Design61 citations Open access
Semantic Scholar
Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form
D. Braun, Miguel Ardid-Candel, E. D'Oria, P. Karamertzanis +4 more
201156 citations
Semantic Scholar
Tunable recognition of the steroid α-face by adjacent π-electron density
Tomislav Friščić, R. Lancaster, László Fábián, P. Karamertzanis
2010Proceedings of the National Academy of Sciences of the United States of America55 citations Open access
Semantic Scholar
Is the Induction Energy Important for Modeling Organic Crystals?
Gareth W. A. Welch, P. Karamertzanis, A. Misquitta, A. Stone +1 more
2008Journal of Chemical Theory and Computation52 citations
Semantic Scholar
The crystal structures of chloro and methylortho-benzoic acids and their co-crystal: rationalizing similarities and differences
Marco Polito, E. D'Oria, L. Maini, P. Karamertzanis +3 more
200851 citations
Semantic Scholar
The polymorphs of ROY: application of a systematic crystal structure prediction technique.
Manolis Vasileiadis, A. V. Kazantsev, P. Karamertzanis, C. Adjiman +1 more
2012Acta Crystallographica Section B Structural Science50 citations
Semantic Scholar
Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil
Royston C. B. Copley, S. Barnett, P. Karamertzanis, K. Harris +5 more
200846 citations
Semantic Scholar
Noise reduction of fast, repetitive GC/MS measurements using principal component analysis (PCA)
M. Statheropoulos, A. Pappa, P. Karamertzanis, H. Meuzelaar
199944 citations
Semantic Scholar
Challenges of crystal structure prediction of diastereomeric salt pairs.
P. Karamertzanis, S. Price
2005Journal of Physical Chemistry B43 citations
Semantic Scholar
The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration.
P. Karamertzanis, P. Raiteri, A. Galindo
2010Journal of Chemical Theory and Computation41 citations
Semantic Scholar
Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes
E. D'Oria, P. Karamertzanis, S. Price
201040 citations
Semantic Scholar
Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives.
P. Karamertzanis, Parathy R. Anandamanoharan, P. Fernandes, P. Cains +4 more
2007Journal of Physical Chemistry B40 citations
Semantic Scholar
Toward effective use of REACH data for science and policy.
P. Fantke, Nicolò Aurisano, J. Provoost, P. Karamertzanis +1 more
2019Environment International37 citations Open access
Semantic Scholar
A Study on Structural and Diffusion Properties of Porcine Stratum Corneum Based on Very Small Angle Neutron Scattering Data
G. Charalambopoulou, P. Karamertzanis, E. Kikkinides, A. Stubos +2 more
2000Pharmaceutical Research37 citations
Semantic Scholar
Optimal Site Charge Models for Molecular Electrostatic Potentials
P. Karamertzanis, C. Pantelides
200429 citations
Semantic Scholar
Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals
S. Price, S. Hamad, A. Torrisi, P. Karamertzanis +2 more
200627 citations Open access
Semantic Scholar
Molecular Recognition of Steroid Hormones in the Solid State: Stark Differences in Cocrystallization of β-Estradiol and Estrone
Karen J. Ardila-Fierro, V. André, Davin Tan, M. Duarte +3 more
201519 citations
Semantic Scholar
CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated‐Molecule Quantum Mechanical Calculations
A. V. Kazantsev, P. Karamertzanis, C. Pantelides, C. Adjiman
201111 citations
Semantic Scholar
The impact on classifications for carcinogenicity, mutagenicity, reproductive and specific target organ toxicity after repeated exposure in the first ten years of the REACH regulation.
P. Karamertzanis, P. Atlason, Alexis V. Nathanail, J. Provoost +2 more
2019Regulatory toxicology and pharmacology : RTP10 citations
Semantic Scholar
A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate.
Constantinos D. Antoniadis, E. D'Oria, P. Karamertzanis, D. Tocher +3 more
2009Chirality8 citations
Semantic Scholar
A non-clinical and clinical IUCLID database for 530 pharmaceuticals (part I): Methodological aspects of its development.
M. Evangelisti, M. D. Parenti, G. Varchi, Jorge Franco +4 more
2023Regulatory toxicology and pharmacology : RTP4 citations Open access
Semantic Scholar
Computer‐Aided Methodologies for the Design of Reaction Solvents
H. Strübing, S. Konstantinidis, P. Karamertzanis, E. Pistikopoulos +2 more
20114 citations
Semantic Scholar
Solvent design for a Menschutkin reaction by using CAMD and DFT calculations
Heiko Strübing, P. Karamertzanis, E. Pistikopoulos, A. Galindo +1 more
20104 citations
Semantic Scholar
Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 3
P. Fernandes, A. Florence, K. Shankland, P. Karamertzanis +2 more
20074 citations Open access
Semantic Scholar
Energy minimisation of crystal structures containing flexible molecules
P. Karamertzanis, S. Price
20061 citations Open access
Semantic Scholar
A new database contains 520 studies investigating the carcinogenicity data of 238 pharmaceuticals across 14 ATC classifications
P. Karamertzanis, M. Evangelisti, M. D. Parenti, Jochen vom Brocke +2 more
2024Frontiers in Toxicology0 citations Open access
Semantic Scholar
(Q)SARs as Adaptations to REACH Information Requirements.
Toni Alasuvanto, A. Gissi, T. Sobański, P. Karamertzanis +1 more
2018Methods in molecular biology0 citations
Semantic Scholar
1 CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Quantum Mechanical Calculations
A. V. Kazantsev, P. Karamertzanis, Costas Pantelides, C. Adjiman
20090 citations
Semantic Scholar
The computational prediction of spontaneous resolution
E. D'Oria, P. Karamertzanis
20090 citations Open access
Semantic Scholar
Progress in crystal structure prediction for diastereomeric salts
P. Karamertzanis, S. Price
20050 citations Open access
Semantic Scholar

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