Search

Catalysis

Working Paper

Alkali Cation Effect on CO2 Electroreduction to CO: A Local Colligative Property

Seung-Jae Shin, Hansol Choi, Stefan Ringe, Da Hye Won, Chang Hyuck Choi, Hyungjun Kim

Version 2 posted 28 December 2021

1,245

Downloads

1

Citations

Materials Science

Working Paper

Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion

Jeremy Scher, Stephen Weitzner, Yue Hao, Tae Wook Heo, Stephen Castonguay, Sylvie Aubry, Susan Carroll, Matthew Kroonblawd

Version 1 posted 14 February 2023

552

Downloads

Physical Chemistry

Working Paper

Sensitivity of Pore Collapse Heating to the Melting Temperature and Liquid-phase Shear Viscosity of HMX

Matthew Kroonblawd, Ryan Austin

Version 1 posted 04 May 2020

557

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

723

Downloads

Theoretical and Computational Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, Emiliano Ippoliti, Martin P. Bircher, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 28 January 2019

800

Downloads

Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

794

Downloads

Theoretical and Computational Chemistry

Working Paper

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Pascal Friederich, Salvador León, Jose Dario Perea, Loic Roch, Alan Aspuru-Guzik

Version 1 posted 18 March 2020

774

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen

Version 3 posted 04 August 2023

371

Downloads

Theoretical and Computational Chemistry

Working Paper

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

Matthew Kroonblawd, Anthony Yoshimura, Nir Goldman, Amitesh Maiti, James Lewicki, Andrew Saab

Version 1 posted 06 June 2022

257

Downloads

Materials Chemistry

Working Paper

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth

Stavros Ntioudis, James Patrick Ewen, Daniele Dini, Christoffer Heath Turner

Version 2 posted 07 April 2023

700

Downloads

Refine Search

27 results in multiscale modeling in Keywords: multiscale modeling

Alkali Cation Effect on CO2 Electroreduction to CO: A Local Colligative Property

Model for humidity-mediated diffusion on aluminum surfaces and its role in accelerating atmospheric aluminum corrosion

Sensitivity of Pore Collapse Heating to the Melting Temperature and Liquid-phase Shear Viscosity of HMX

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Polarizable Density Embedding for Large Biomolecular Systems

The Influence of Sorbitol Doping on Aggregation and Electronic Properties of PEDOT:PSS: A Theoretical Study

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

A Multiscale Strategy for Predicting Radiation Chemistry in Polymers

A hybrid off-lattice kinetic Monte Carlo/molecular dynamics method for amorphous thin film growth

27 results in Keywords: multiscale modeling