Search

Physical Chemistry

Working Paper

Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface

Ashour A. Ahmed, Stella Gypser, Peter Leinweber, Dirk Freese, Oliver Kühn

Version 2 posted 23 November 2018

3,005

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

Enric Petrus, Mireia Segado, Carles Bo

Version 1 posted 13 July 2020

338

Downloads

Materials Science

Working Paper

The Role of Ru Passivation and Doping on the Barrier and Seed Layer Properties of Ru-Modiﬁed TaN for Copper Interconnects

Suresh Natarajan, Cara-Lena Nies, Michael Nolan

Version 1 posted 04 February 2020

406

Downloads

Physical Chemistry

Working Paper

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Michael Nolan

Version 1 posted 22 February 2018

1,313

Downloads

Physical Chemistry

Working Paper

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

Michael Ruggiero, Joshua J. Sutton, Sara J. Fraser-Miller, Adam J. Zaczek, Timothy M. Korter, Keith Gordon, J. Axel Zeitler

Version 1 posted 19 April 2018

657

Downloads

Theoretical and Computational Chemistry

Working Paper

Evidence of charge transfer to atomic and molecular adsorbates on graphitic-like ZnO/X(111) (X = Cu, Ag, Au) ultrathin films

Ho Viet Thang, Sergio Tosoni, Gianfranco Pacchioni

Version 1 posted 15 November 2017

824

Downloads

Theoretical and Computational Chemistry

Working Paper

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

YU SHI, Carrie C. Doyle, Thomas L. Beck

Version 1 posted 29 July 2020

524

Downloads

Organic Chemistry

Working Paper

Catalyst-Controlled Regiodivergence in Rearrangements of Indole-Based Onium Ylides

Vaishnavi Nair, Volga Kojasoy, Croix Laconsay, Dean Tantillo, Uttam Tambar

Version 1 posted 18 January 2021

575

Downloads

Theoretical and Computational Chemistry

Working Paper

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Krishnamohan Prasanna, Sooraj Sunil, Ajith Kumar, Jamesh Joseph

Version 1 posted 02 February 2021

529

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Improving Phase-Transfer Catalysis by Enhancing Non-Covalent Interactions

Iñigo Iribarren, Cristina Trujillo

Version 1 posted 23 April 2020

945

Downloads

Refine Search

602 results in DFT, Density Functional Theory in Keywords: DFT, Density Functional Theory

Infrared Spectroscopic Characterization of Phosphate Binding at the Goethite-Water Interface

Nucleation Mechanisms and Speciation of Metal Oxide Clusters

The Role of Ru Passivation and Doping on the Barrier and Seed Layer Properties of Ru-Modiﬁed TaN for Copper Interconnects

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

Evidence of charge transfer to atomic and molecular adsorbates on graphitic-like ZnO/X(111) (X = Cu, Ag, Au) ultrathin films

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

Catalyst-Controlled Regiodivergence in Rearrangements of Indole-Based Onium Ylides

Theoretical Atomic Radii of Elements (H-Cm): A Non-Relativistic Study with Gaussian Basis Set Using HF, Post-HF and DFT Methods

Improving Phase-Transfer Catalysis by Enhancing Non-Covalent Interactions

602 results in Keywords: DFT, Density Functional Theory