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Publications in Theoretical Chemistry

Phase Equilibrium Measurements for Clathrate Hydrates of Flue Gas (CO2+N2+O2) in the Presence of Tetra-N-Butyl Ammonium Bromide or Tri-N-Butylphosphine Oxide

Journal of Chemical Thermodynamics
Materials ScienceMolecular Physics,Theoretical ChemistryAtomicOpticsPhysical
2015English

Experimental Evidence of Sensitivity of the High Harmonic Generation to the Hydrogen Bonding

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals With Cubic Symmetry

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2015English

Nature of Noncovalent Interactions in Catenane Supramolecular Complexes: Calibrating the MM3 Force Field With Ab Initio, DFT, and SAPT Methods

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2013English

Environmental Sustainable Practical Actions in Industrial Processes: Application to Drying

Drying Technology
Theoretical ChemistryChemical EngineeringPhysical
2017English

Molecular Dynamics Simulations Give Insight Into D-Glucose Dioxidation at C2 and C3 by Agaricus Meleagris Pyranose Dehydrogenase

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2013English

Virtual Issue on Astrochemistry: From the Chemical Laboratory to the Stars

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2019English

Molecular Docking and 3d-Quantitative Structure Activity Relationship Analyses of Peptidyl Vinyl Sulfones: Plasmodium Falciparum Cysteine Proteases Inhibitors

Journal of Computer-Aided Molecular Design
Theoretical ChemistryDrug DiscoveryComputer Science ApplicationsPhysical
2011English

Issue Editorial Masthead

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2020English

Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition

Journal of Physical Chemistry A
MedicineTheoretical ChemistryPhysical
2016English

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