P. Karamertzanis

发表

Computer-aided molecular design of solvents for accelerated reaction kinetics.

C. Adjiman, H. Struebing, Zara Ganase, 2013, Nature chemistry.

A third blind test of crystal structure prediction.

T. C. Lewis, H. Scheraga, C. Pantelides, 2005, Acta crystallographica. Section B, Structural science.

The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration.

Amparo Galindo, Panagiotis G Karamertzanis, Paolo Raiteri, 2010, Journal of chemical theory and computation.

Ab initio crystal structure prediction. II. Flexible molecules

C. Pantelides, P. Karamertzanis, 2007 .

Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations.

P. Karamertzanis, S. Price, T. van Mourik, 2006, The journal of physical chemistry. A.

Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

P. Karamertzanis, S. Price, D. Tocher, 2009 .

Computer‐Aided Methodologies for the Design of Reaction Solvents

C. Adjiman, E. Pistikopoulos, P. Karamertzanis, 2011 .

1. CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated-Molecule Quantum Mechanical Calculations

C. Adjiman, P. Karamertzanis, A. V. Kazantsev, 2014 .

CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Isolated‐Molecule Quantum Mechanical Calculations

C. Adjiman, C. Pantelides, P. Karamertzanis, 2011 .

Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 3

P. Karamertzanis, K. Shankland, A. Florence, 2007 .

Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form

P. Karamertzanis, Alan Jones, S. Price, 2011 .

Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil

P. Karamertzanis, K. Harris, B. Kariuki, 2008 .

Is the Induction Energy Important for Modeling Organic Crystals?

P. Karamertzanis, A. Stone, S. Price, 2008, Journal of chemical theory and computation.

Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives.

P. W. Cains, P. Karamertzanis, S. Price, 2007, The journal of physical chemistry. B.

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids.

P. Karamertzanis, S. Price, D. Braun, 2011, Chemical communications.

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.

Sarah L Price, Panagiotis G Karamertzanis, P. Karamertzanis, 2008, The Journal of chemical physics.

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

Claire S. Adjiman, Julio C. Facelli, Constantinos C. Pantelides, 2011, Acta crystallographica. Section B, Structural science.

The polymorphs of ROY: application of a systematic crystal structure prediction technique.

C. Adjiman, C. Pantelides, P. Karamertzanis, 2012, Acta crystallographica. Section B, Structural science.

Molecular Recognition of Steroid Hormones in the Solid State: Stark Differences in Cocrystallization of β-Estradiol and Estrone

P. Karamertzanis, T. Friščić, V. André, 2015 .

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies

P. Karamertzanis, S. Price, G. Welch, 2009 .

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.

Sarah L Price, Peter T. A. Galek, Panagiotis G Karamertzanis, 2011, International journal of pharmaceutics.

Tunable recognition of the steroid α-face by adjacent π-electron density

P. Karamertzanis, L. Fábián, T. Friščić, 2010, Proceedings of the National Academy of Sciences.

Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals

P. Karamertzanis, C. Catlow, S. Price, 2006 .

Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?

P. Karamertzanis, S. Price, A. Florence, 2010, Crystal growth & design.

Challenges of crystal structure prediction of diastereomeric salt pairs.

Sarah L Price, Panagiotis G Karamertzanis, P. Karamertzanis, 2005, The journal of physical chemistry. B.

A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate.

P. Karamertzanis, Alan Jones, S. Price, 2009, Chirality.

The polymorphism of progesterone: stabilization of a 'disappearing' polymorph by co-crystallization.

T. C. Lewis, P. Karamertzanis, S. Price, 2007, Journal of pharmaceutical sciences.

Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization.

Ann M Richard, Maurice Whelan, Mike Rasenberg, 2019, Toxicological sciences : an official journal of the Society of Toxicology.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Tejender S. Thakur, Bernd Schweizer, Elisabetta Venuti, 2009, Acta crystallographica. Section B, Structural science.

Noise reduction of fast, repetitive GC/MS measurements using principal component analysis (PCA)

Milt Statheropoulos, Henk L. C. Meuzelaar, P. Karamertzanis, 1999 .

UVCB substances: Methodology for structural description and application to fate and hazard assessment

Sabcho D Dimitrov, Denitsa G Georgieva, Todor S Pavlov, 2015, Environmental toxicology and chemistry.

A Study on Structural and Diffusion Properties of Porcine Stratum Corneum Based on Very Small Angle Neutron Scattering Data

Eustathios S. Kikkinides, P. Karamertzanis, G. Charalambopoulou, 2000, Pharmaceutical Research.

Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction.

Sarah L Price, Panagiotis G Karamertzanis, C. Adjiman, 2009, Journal of chemical theory and computation.

Ab initio crystal structure prediction—I. Rigid molecules

Constantinos C. Pantelides, Panagiotis G. Karamertzanis, C. Pantelides, 2005, J. Comput. Chem..

Toward effective use of REACH data for science and policy.

Peter Fantke, Michael Hauschild, Nicolò Aurisano, 2019, Environment international.

The crystal structures of chloro and methylortho-benzoic acids and their co-crystal: rationalizing similarities and differences

D. Braga, F. Grepioni, P. Karamertzanis, 2008 .

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

Sarah L Price, Panagiotis G Karamertzanis, Matthew Habgood, 2010, Physical chemistry chemical physics : PCCP.

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, J. Provoost, Elina Karhu, 2019, Regulatory toxicology and pharmacology : RTP.

The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph prediction.

Michele Parrinello, Sarah L Price, Panagiotis G Karamertzanis, 2008, The journal of physical chemistry. B.

Optimal Site Charge Models for Molecular Electrostatic Potentials

Constantinos C. Pantelides, Panagiotis G. Karamertzanis, C. Pantelides, 2004 .

Racemic progesterone: predicted in silico and produced in the solid state.

P. Karamertzanis, S. Price, D. Covey, 2006, Chemical communications.

Energy minimization of crystal structures containing flexible molecules

Sarah L. Price, Panagiotis G. Karamertzanis, P. Karamertzanis, 2006 .

1 CrystalOptimizer: An Efficient Algorithm for Lattice Energy Minimization of Organic Crystals Using Quantum Mechanical Calculations

C. Adjiman, C. Pantelides, P. Karamertzanis, 2009 .

Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes

P. Karamertzanis, S. Price, E. D'oria, 2010 .

A non-clinical and clinical IUCLID database for 530 pharmaceuticals (part I): Methodological aspects of its development.

P. Karamertzanis, A. Del Rio, G. Varchi, 2023, Regulatory toxicology and pharmacology : RTP.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Tejender S. Thakur, Jeffrey S. Tan, H. Scheraga, 2009, Acta crystallographica. Section B, Structural science.

Tunable recognition of the steroid α-face by adjacent π-electron density

P. Karamertzanis, Tomislav Friščić, Robert W. Lancaster, 2010, Proceedings of the National Academy of Sciences.

Efficient Handling of Molecular Flexibility in Lattice Energy Minimization of Organic Crystals.

C S Adjiman, C. Adjiman, C. Pantelides, 2011, Journal of chemical theory and computation.