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PDF) The Massively Parallel O[N] LSMS-Method: Alloy Energies and  Non-Collinear Magnetism | Donald Nicholson - Academia.edu
PDF) The Massively Parallel O[N] LSMS-Method: Alloy Energies and Non-Collinear Magnetism | Donald Nicholson - Academia.edu

Molecules | Free Full-Text | Perfluorination of Aromatic Compounds  Reinforce Their van der Waals Interactions with Rare Gases: The Rotational  Spectrum of Pentafluoropyridine-Ne | HTML
Molecules | Free Full-Text | Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne | HTML

Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran  Isomers: Local vs. Global Treatments of the Internal Rotation | HTML
Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation | HTML

Nanomaterials | Free Full-Text | Effects of Intense Laser Field on  Electronic and Optical Properties of Harmonic and Variable Degree  Anharmonic Oscillators | HTML
Nanomaterials | Free Full-Text | Effects of Intense Laser Field on Electronic and Optical Properties of Harmonic and Variable Degree Anharmonic Oscillators | HTML

Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer  Reaction | Journal of the American Chemical Society
Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer Reaction | Journal of the American Chemical Society

Molecules | Free Full-Text | Nonlinear Finite Element Analysis of  γ-Graphyne Structures under Shearing | HTML
Molecules | Free Full-Text | Nonlinear Finite Element Analysis of γ-Graphyne Structures under Shearing | HTML

Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran  Isomers: Local vs. Global Treatments of the Internal Rotation | HTML
Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation | HTML

Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer  Reaction | Journal of the American Chemical Society
Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer Reaction | Journal of the American Chemical Society

Molecules | Free Full-Text | Hydrogen Bonding in the Dimer and Monohydrate  of 2-Adamantanol: A Test Case for Dispersion-Corrected Density Functional  Methods | HTML
Molecules | Free Full-Text | Hydrogen Bonding in the Dimer and Monohydrate of 2-Adamantanol: A Test Case for Dispersion-Corrected Density Functional Methods | HTML

Nanomaterials | Free Full-Text | Effects of Intense Laser Field on  Electronic and Optical Properties of Harmonic and Variable Degree  Anharmonic Oscillators | HTML
Nanomaterials | Free Full-Text | Effects of Intense Laser Field on Electronic and Optical Properties of Harmonic and Variable Degree Anharmonic Oscillators | HTML

Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer  Reaction | Journal of the American Chemical Society
Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer Reaction | Journal of the American Chemical Society

OpenKIM · EAM Dynamo CaiYe 1996 AlCu MO_942551040047_005 MO_942551040047 ·  Interatomic Potentials and Force Fields
OpenKIM · EAM Dynamo CaiYe 1996 AlCu MO_942551040047_005 MO_942551040047 · Interatomic Potentials and Force Fields

Nanomaterials | Free Full-Text | Effects of Intense Laser Field on  Electronic and Optical Properties of Harmonic and Variable Degree  Anharmonic Oscillators | HTML
Nanomaterials | Free Full-Text | Effects of Intense Laser Field on Electronic and Optical Properties of Harmonic and Variable Degree Anharmonic Oscillators | HTML

Molecules | Free Full-Text | Ab Initio Study of Fine and Hyperfine  Interactions in Triplet POH | HTML
Molecules | Free Full-Text | Ab Initio Study of Fine and Hyperfine Interactions in Triplet POH | HTML

Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer  Reaction | Journal of the American Chemical Society
Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer Reaction | Journal of the American Chemical Society

Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran  Isomers: Local vs. Global Treatments of the Internal Rotation | HTML
Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation | HTML

Molecules | Free Full-Text | Large Amplitude Motions of Pyruvic Acid  (CH3-CO-COOH) | HTML
Molecules | Free Full-Text | Large Amplitude Motions of Pyruvic Acid (CH3-CO-COOH) | HTML

Molecules | Free Full-Text | Intramolecular H-Bond Dynamics of Catechol  Investigated by THz High-Resolution Spectroscopy of Its Low-Frequency Modes  | HTML
Molecules | Free Full-Text | Intramolecular H-Bond Dynamics of Catechol Investigated by THz High-Resolution Spectroscopy of Its Low-Frequency Modes | HTML

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures,  Vibrational Frequencies, and Noncovalent Interactions of Large Molecular  Systems Parametrized for All spd-Block Elements (Z = 1–86) | Journal of  Chemical Theory
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86) | Journal of Chemical Theory

Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran  Isomers: Local vs. Global Treatments of the Internal Rotation | HTML
Molecules | Free Full-Text | Millimeter-Wave Spectroscopy of Methylfuran Isomers: Local vs. Global Treatments of the Internal Rotation | HTML

Molecules | Free Full-Text | Spectral Signatures of Hydrogen Thioperoxide  (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in  the Dense ISM | HTML
Molecules | Free Full-Text | Spectral Signatures of Hydrogen Thioperoxide (HOSH) and Hydrogen Persulfide (HSSH): Possible Molecular Sulfur Sinks in the Dense ISM | HTML

Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer  Reaction | Journal of the American Chemical Society
Vibrational Dephasing along the Reaction Coordinate of an Electron Transfer Reaction | Journal of the American Chemical Society

Molecules | Free Full-Text | Perfluorination of Aromatic Compounds  Reinforce Their van der Waals Interactions with Rare Gases: The Rotational  Spectrum of Pentafluoropyridine-Ne | HTML
Molecules | Free Full-Text | Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne | HTML

Nanomaterials | Free Full-Text | Effects of Intense Laser Field on  Electronic and Optical Properties of Harmonic and Variable Degree  Anharmonic Oscillators | HTML
Nanomaterials | Free Full-Text | Effects of Intense Laser Field on Electronic and Optical Properties of Harmonic and Variable Degree Anharmonic Oscillators | HTML

Molecules | Free Full-Text | Intramolecular H-Bond Dynamics of Catechol  Investigated by THz High-Resolution Spectroscopy of Its Low-Frequency Modes  | HTML
Molecules | Free Full-Text | Intramolecular H-Bond Dynamics of Catechol Investigated by THz High-Resolution Spectroscopy of Its Low-Frequency Modes | HTML