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Publications in Theoretical Chemistry

Catalytic Residues in Hydrolases: Analysis of Methods Designed for Ligand-Binding Site Prediction

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2010English

Statistical Analysis of Physical Chemistry Data: Errors Are Not Mistakes

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2020English

Spectroscopic and Computational Studies of the Laser Photolysis of Matrix Isolated 1,2-Dibromoethanes: Formation and Fate of the Bromoethyl Radicals†

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2010English

Adsorption and Separation of CO2/CH4 Mixtures Using Nanoporous Adsorbents by Molecular Simulation

Fluid Phase Equilibria
Theoretical ChemistryAstronomyPhysicsChemical EngineeringPhysical
2014English

Issue Editorial Masthead

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

Isotopomer Fractionation in the UV Photolysis of N2O: 3. 3D Ab Initio Surfaces and Anharmonic Effects†

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2010English

Insights Into the Binding of GABA to the Insect RDL Receptor From Atomistic Simulations: A Comparison of Models

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2014English

Branching Ratios, Radiative Lifetimes and Transition Dipole Moments for YbOH

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2020English

Improvement of Convective Drying of Carrot by Applying Power Ultrasound—Influence of Mass Load Density

Drying Technology
Theoretical ChemistryChemical EngineeringPhysical
2011English

Temperature Dependence Study of the Kinetics and Product Yields of the HO2 + CH3C(O)O2 Reaction by Direct Detection of OH and HO2 Radicals Using 2f-Ir Wavelength Modulation Spectroscopy

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

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