Search

Physical Chemistry

Working Paper

Halide Ion Micro-Hydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

Pushp Bajaj, Marc Riera, Jason K. Lin, Yaira E. Mendoza Montijo, Jessica Gazca, Paesani Lab

Version 1 posted 28 January 2019

503

Downloads

Theoretical and Computational Chemistry

Working Paper

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

459

Downloads

Physical Chemistry

Working Paper

Stability of Adsorbed Water on TiO2-TiN Interfaces. A First Principles and Ab Initio Thermodynamics Investigation.

Michael Nolan, Jose Julio Gutierrez Moreno, Pierre Loverra, Marco Fronzi, Alan O'Riordan

Version 1 posted 26 March 2018

748

Downloads

Physical Chemistry

Working Paper

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Alessandro Caruso, Francesco Paesani

Version 1 posted 14 June 2021

293

Downloads

Physical Chemistry

Working Paper

The Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

Benjamin Rehl, Julianne M. Gibbs

Version 1 posted 30 November 2020

513

Downloads

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Asmus Ougaard Dohn, Elvar Jónsson, Hannes Jonsson

Version 1 posted 05 August 2019

533

Downloads

Physical Chemistry

Working Paper

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version 1 posted 12 October 2018

770

Downloads

Physical Chemistry

Working Paper

Vibrational Ultra Strong Coupling of Water and Ice

Hidefumi Hiura, Atef Shalabney, Jino George

Version 1 posted 13 September 2019

1,126

Downloads

3

Citations

Catalysis

Working Paper

H2O as the Sole Hydrogen Source for Ni-Catalyzed Reduction of Alkenes

Yichen Wu, Tao liu, Dongping Chen, Daoming Wang, Peng Wang

Version 1 posted 03 May 2019

1,258

Downloads

2

Citations

Physical Chemistry

Working Paper

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

Marc Riera, Eric Yeh, Paesani Lab

Version 1 posted 06 December 2019

702

Downloads

Refine Search

127 results in Water in Keywords: Water

Halide Ion Micro-Hydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Stability of Adsorbed Water on TiO2-TiN Interfaces. A First Principles and Ab Initio Thermodynamics Investigation.

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

The Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Vibrational Ultra Strong Coupling of Water and Ice

H2O as the Sole Hydrogen Source for Ni-Catalyzed Reduction of Alkenes

Data-Driven Many-Body Models for Molecular Fluids: CO2/H2O Mixtures as a Case Study

127 results in Keywords: Water