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Publications in Theoretical Chemistry
Temperature-Induced Neutral-Ionic Phase Transition in the (EDT-TTF-I2)2TCNQF Mixed-Stack Charge-Transfer Salt
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
A Reliable Computational Workflow for the Selection of Optimal Screening Libraries
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of Monoclinic BiVO4 Photocatalyst Using Density Functional Theory
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
CARTESIUS: A Group Function Based Toolkit for Hybrid Molecular Modelling
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Single Emitter Fluorescence Enhancement With Surface Lattice Resonances
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
A New Method for Rapid Comparison of Protein Binding Pockets by Capturing Spatial Distributions
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
In Silico Polypharmacology: Retrospective Recognition vs. Rational Design
Journal of Cheminformatics
Computer Graphics
Information Sciences
Library
Theoretical Chemistry
Computer Science Applications
Computer-Aided Design
Physical
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
Deciphering the Adsorption Mechanisms of RGD Subunits: L-Aspartic Acid on Cu(110)
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
Contact Resistance for “End-Contacted” Metal−Graphene and Metal−Nanotube Interfaces From Quantum Mechanics
Journal of Physical Chemistry C
Surfaces
Energy
Nanoscience
Theoretical Chemistry
Optical
Magnetic Materials
Films
Nanotechnology
Electronic
Coatings
Physical
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