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Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy  Surfaces | The Journal of Physical Chemistry A
Hydrogen Dissociation Dynamics from Water Clusters on Triplet-State Energy Surfaces | The Journal of Physical Chemistry A

A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting  Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids
A Novel Therapeutic Strategy for Cancer Using Phosphatidylserine Targeting Stearylamine-Bearing Cationic Liposomes: Molecular Therapy - Nucleic Acids

E-Prints Complutense - Universidad Complutense de Madrid
E-Prints Complutense - Universidad Complutense de Madrid

Faster Dissociation: Measured Rates and Computed Effects on Barriers in  Aryl Halide Radical Anions | Journal of the American Chemical Society
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society

PDF) Correct dissociation behavior of radical ions such as H2+ in density  functional calculations
PDF) Correct dissociation behavior of radical ions such as H2+ in density functional calculations

Faster Dissociation: Measured Rates and Computed Effects on Barriers in  Aryl Halide Radical Anions | Journal of the American Chemical Society
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society

Stability, Metastability, and Unstability of Three-Electron-Bonded Radical  Anions. A Model ab Initio Theoretical Study | Journal of the American  Chemical Society
Stability, Metastability, and Unstability of Three-Electron-Bonded Radical Anions. A Model ab Initio Theoretical Study | Journal of the American Chemical Society

Full article: Derivative discontinuities in density functional theory
Full article: Derivative discontinuities in density functional theory

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The  Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online  Library
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation - Osuna - 2009 - ChemPhysChem - Wiley Online Library

PDF) Hydrogen bonding between histidine and lignin model compounds or redox  mediators as calculated with the DFT method. Effects on the ease of  oxidationElectronic supplementary information (ESI) available: Fig. S1:  comparison of
PDF) Hydrogen bonding between histidine and lignin model compounds or redox mediators as calculated with the DFT method. Effects on the ease of oxidationElectronic supplementary information (ESI) available: Fig. S1: comparison of

Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the  Development of Therapeutic Agents for Neoplastic Diseases | HTML
Crystals | Free Full-Text | Nano- and Crystal Engineering Approaches in the Development of Therapeutic Agents for Neoplastic Diseases | HTML

PDF) Hydrogen: An Alternative Fuel
PDF) Hydrogen: An Alternative Fuel

PDF) Spin-component-scaled and dispersion-corrected second-order  Møller-Plesset perturbation theory: A path toward chemical accuracy
PDF) Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

How well can density functional theory and pair-density functional theory  predict the correct atomic charges for dissociation an
How well can density functional theory and pair-density functional theory predict the correct atomic charges for dissociation an

Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of  1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and  Theoretical Investigation | Journal of the American Chemical Society
Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of 1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and Theoretical Investigation | Journal of the American Chemical Society

Faster Dissociation: Measured Rates and Computed Effects on Barriers in  Aryl Halide Radical Anions | Journal of the American Chemical Society
Faster Dissociation: Measured Rates and Computed Effects on Barriers in Aryl Halide Radical Anions | Journal of the American Chemical Society

Describing static correlation in bond dissociation by Kohn–Sham density  functional theory: The Journal of Chemical Physics: Vol 122, No 9
Describing static correlation in bond dissociation by Kohn–Sham density functional theory: The Journal of Chemical Physics: Vol 122, No 9

Viruses | Free Full-Text | Complement Proteins as Soluble Pattern  Recognition Receptors for Pathogenic Viruses | HTML
Viruses | Free Full-Text | Complement Proteins as Soluble Pattern Recognition Receptors for Pathogenic Viruses | HTML

Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and  Material Science | Chemical Reviews
Cation−π Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science | Chemical Reviews

PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the  Strictly Correlated Regime. | Semantic Scholar
PDF] Hydrogen Molecule Dissociation Curve with Functionals Based on the Strictly Correlated Regime. | Semantic Scholar

Density functionals that are one- and two- are not always many-electron  self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+: The Journal  of Chemical Physics: Vol 126, No 10
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+: The Journal of Chemical Physics: Vol 126, No 10

Kinetics and mechanism of the gasâ•'phase OH hydrogen abstraction reaction  from methionine: A quantum mechanical approach
Kinetics and mechanism of the gasâ•'phase OH hydrogen abstraction reaction from methionine: A quantum mechanical approach

Brønsted Acid-Promoted C–H Bond Cleavage via Electron Transfer from Toluene  Derivatives to a Protonated Nonheme Iron(IV)-Oxo Complex with No Kinetic  Isotope Effect | Journal of the American Chemical Society
Brønsted Acid-Promoted C–H Bond Cleavage via Electron Transfer from Toluene Derivatives to a Protonated Nonheme Iron(IV)-Oxo Complex with No Kinetic Isotope Effect | Journal of the American Chemical Society

Formation of the Charge‐Localized Dimer Radical Cation of  2‐Ethyl‐9,10‐dimethoxyanthracene in Solution Phase - Choi - 2019 -  Chemistry – A European Journal - Wiley Online Library
Formation of the Charge‐Localized Dimer Radical Cation of 2‐Ethyl‐9,10‐dimethoxyanthracene in Solution Phase - Choi - 2019 - Chemistry – A European Journal - Wiley Online Library

Probing the tautomerization of disilenes and disilabenzenes with their  isomeric silylenes: significant substituent, aromaticity and base effects -  Dalton Transactions (RSC Publishing) DOI:10.1039/D0DT03527K
Probing the tautomerization of disilenes and disilabenzenes with their isomeric silylenes: significant substituent, aromaticity and base effects - Dalton Transactions (RSC Publishing) DOI:10.1039/D0DT03527K

Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of  1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and  Theoretical Investigation | Journal of the American Chemical Society
Mechanism of Formation of Hydrogen Trioxide (HOOOH) in the Ozonation of 1,2-Diphenylhydrazine and 1,2-Dimethylhydrazine: An Experimental and Theoretical Investigation | Journal of the American Chemical Society

Publications | Department of Physics
Publications | Department of Physics