THEORETICAL AND COMPUTATIONAL CHEMISTRY

Summary report of XL CALPHAD—Rio de Janeiro, Brasil, 2011

Materials Engineering / Thermodynamics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Summary report of XL CALPHAD—Rio de Janeiro, Brasil, 2011

Materials Engineering / Thermodynamics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

X-ray Photoelectron Spectra and Magnetic Properties of Hydrides of Fullerenes C~ 6~ 0H~ 3~ 6 and C~ 7~ 0H~ 3~ 6

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Interactive quantum chemistry: A divide-and-conquer ASED-MO method

Computational Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Linear scaling / Divide and Conquer

Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry

Algorithms / Computational Chemistry / Quantum Theory / Adaptive / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Divide and Conquer

Gold Nanoparticle Ensembles Allow Mechanistic Insights into Electrochemical Processes

Methodology / Electrochemistry / Arsenic / Nanoparticle / Nanoparticles / Surface Chemistry / Metal Nanoparticles / Gold nanoparticle / Gold / OR / Deposition / Single Crystal / Surface Properties / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electrodes / Electrode / Surface Chemistry / Metal Nanoparticles / Gold nanoparticle / Gold / OR / Deposition / Single Crystal / Surface Properties / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electrodes / Electrode

Gold Nanoparticle Ensembles Allow Mechanistic Insights into Electrochemical Processes

Methodology / Electrochemistry / Arsenic / Nanoparticle / Nanoparticles / Surface Chemistry / Metal Nanoparticles / Gold nanoparticle / Gold / OR / Deposition / Single Crystal / Surface Properties / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electrodes / Electrode / Surface Chemistry / Metal Nanoparticles / Gold nanoparticle / Gold / OR / Deposition / Single Crystal / Surface Properties / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electrodes / Electrode

Dipolar Excitonic States of Oligo-Anthrylenes †

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Two-Dimensional Molecular Electronics Circuits

Molecular Electronics / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Electroluminescent Diodes from Complementary Discotic Benzoperylenes

Liquid Crystals / Electron Transport / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electroluminescence

Peptide models XXIII. Conformational model for polar side-chain containing amino acid residues: A comprehensive analysis of RHF, DFT, and MP2 properties of HCO-L-SER-NH2

Computational Chemistry / Quantum Chemistry / Amino Acid Profile / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Jcc

UV photoelectron spectra of peptide unit model compounds: Methionyl-containing cyclic dipeptides

THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Structure

Relativistic dynamical polarizability of hydrogen-like atoms

Dirac equation / Optical physics / Analytical Method / Time Dependent / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Electric Field / Perturbation Theory / Electric Field / Perturbation Theory

Anomalous transport in plasmas

Quantum Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Ylide stabilized carbenes: a computational study

Organic Chemistry / Physical Organic Chemistry / THEORETICAL AND COMPUTATIONAL CHEMISTRY

Bisanthracene Bis(dicarboxylic imide)s as Potential Photosensitizers in Photodynamic Therapy: A Theoretical Investigation

Quantum Theory / Absorption / Electrons / Photochemotherapy / THEORETICAL AND COMPUTATIONAL CHEMISTRY / Molecular Conformation

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