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Panagiotis G Karamertzanis

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Journal of Computational Chemistry|December 29, 2004
Ab initio crystal structure prediction-I. Rigid moleculesPanagiotis G Karamertzanis, Constantinos C Pantelides
The Journal of Physical Chemistry. B|July 21, 2006
Challenges of crystal structure prediction of diastereomeric salt pairsPanagiotis G Karamertzanis, Sarah L Price
Journal of Chemical Theory and Computation|December 1, 2015
The Use of Anisotropic Potentials in Modeling Water and Free Energies of HydrationPanagiotis G Karamertzanis, Paolo Raiteri, Amparo Galindo
The Journal of Physical Chemistry. A|January 6, 2006
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculationsTanja van Mourik, Panagiotis G Karamertzanis, Sarah L Price
Chemical Communications (Cambridge, England)|April 9, 2011
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acidsDoris E Braun, Panagiotis G Karamertzanis, Sarah L Price
Chemical Research in Toxicology|July 18, 2025
Modelling <i>In vitro</i> Mutagenicity Using Multi-Task Deep Learning and REACH DataPanagiotis G Karamertzanis, Mike Rasenberg, Imran Shah, et al.
Chemical Research in Toxicology|March 18, 2024
Systematic Approaches for the Encoding of Chemical Groups: A Case StudyPanagiotis G Karamertzanis, Grace Patlewicz, Marta Sannicola, et al.
The Journal of Physical Chemistry. B|March 18, 2008
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph predictionPanagiotis G Karamertzanis, Paolo Raiteri, Michele Parrinello, et al.
Regulatory Toxicology and Pharmacology : RTP|May 16, 2019
The impact on classifications for carcinogenicity, mutagenicity, reproductive and specific target organ toxicity after repeated exposure in the first ten years of the REACH regulationPanagiotis G Karamertzanis, Palmi Atlason, Alexis V Nathanail, et al.
Acta Crystallographica. Section B, Structural Science|November 21, 2012
The polymorphs of ROY: application of a systematic crystal structure prediction techniqueManolis Vasileiadis, Andrei V Kazantsev, Panagiotis G Karamertzanis, et al.
Pageof 3

Showing results (1-10 of 25) with videos related to

Sort By:
Pageof 3
Journal of Computational Chemistry|December 29, 2004
Ab initio crystal structure prediction-I. Rigid moleculesPanagiotis G Karamertzanis, Constantinos C Pantelides
The Journal of Physical Chemistry. B|July 21, 2006
Challenges of crystal structure prediction of diastereomeric salt pairsPanagiotis G Karamertzanis, Sarah L Price
Journal of Chemical Theory and Computation|December 1, 2015
The Use of Anisotropic Potentials in Modeling Water and Free Energies of HydrationPanagiotis G Karamertzanis, Paolo Raiteri, Amparo Galindo
The Journal of Physical Chemistry. A|January 6, 2006
Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculationsTanja van Mourik, Panagiotis G Karamertzanis, Sarah L Price
Chemical Communications (Cambridge, England)|April 9, 2011
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acidsDoris E Braun, Panagiotis G Karamertzanis, Sarah L Price
Chemical Research in Toxicology|July 18, 2025
Modelling <i>In vitro</i> Mutagenicity Using Multi-Task Deep Learning and REACH DataPanagiotis G Karamertzanis, Mike Rasenberg, Imran Shah, et al.
Chemical Research in Toxicology|March 18, 2024
Systematic Approaches for the Encoding of Chemical Groups: A Case StudyPanagiotis G Karamertzanis, Grace Patlewicz, Marta Sannicola, et al.
The Journal of Physical Chemistry. B|March 18, 2008
The thermal stability of lattice-energy minima of 5-fluorouracil: metadynamics as an aid to polymorph predictionPanagiotis G Karamertzanis, Paolo Raiteri, Michele Parrinello, et al.
Regulatory Toxicology and Pharmacology : RTP|May 16, 2019
The impact on classifications for carcinogenicity, mutagenicity, reproductive and specific target organ toxicity after repeated exposure in the first ten years of the REACH regulationPanagiotis G Karamertzanis, Palmi Atlason, Alexis V Nathanail, et al.
Acta Crystallographica. Section B, Structural Science|November 21, 2012
The polymorphs of ROY: application of a systematic crystal structure prediction techniqueManolis Vasileiadis, Andrei V Kazantsev, Panagiotis G Karamertzanis, et al.
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