Search

Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

Version 1 posted 21 February 2020

763

Downloads

Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

Downloads

Organometallic Chemistry

Working Paper

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Hongni Jin, Kenneth M. Merz, Jr

Version 1 posted 13 February 2024

532

Downloads

Theoretical and Computational Chemistry

Working Paper

Automated Prediction of Ground State Spin for Transition Metal Complexes

Cho Yuri, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Version 1 posted 25 March 2024

229

Downloads

Analytical Chemistry

Working Paper

Tracing Dynamic Nuclear Polarization Pathways Using Transition Metal - Nuclear Spin Rulers

Sheetal Kumar Jain, Chung-Jui Yu, Blake Wilson, Tarnuma Tabassum, Danna E. Freedman, Songi Han

Version 1 posted 17 December 2019

643

Downloads

Materials Science

Working Paper

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

Davide Barreca, Ettore Fois, Alberto Gasparotto, Chiara Maccato, Mario Oriani, gloria tabacchi

Version 2 posted 31 March 2021

292

Downloads

Theoretical and Computational Chemistry

Working Paper

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Habiburrahman Zulfikri, Mátyas Pápai, Asmus Ougaard Dohn

Version 1 posted 21 February 2022

171

Downloads

Theoretical and Computational Chemistry

Working Paper

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Felix Plasser, Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia Gonzalez

Version 1 posted 30 May 2019

987

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Version 1 posted 17 February 2021

428

Downloads

Inorganic Chemistry

Working Paper

Dual Modification of Amyloid- Peptides by a Mononuclear Cobalt Complex and O2

Jong-Min Suh, Wooyeol Ryu, Eunju Nam, Nam Kwon, Kyungmin Kim, Dongwook Kim, Jaeheung Cho, Kiyoung Park, Mi Hee Lim

Version 2 posted 07 July 2023

210

Downloads

Refine Search

24 results in Transition metal complexes in Keywords: Transition metal complexes

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Automated Prediction of Ground State Spin for Transition Metal Complexes

Tracing Dynamic Nuclear Polarization Pathways Using Transition Metal - Nuclear Spin Rulers

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

Dual Modification of Amyloid- Peptides by a Mononuclear Cobalt Complex and O2

24 results in Keywords: Transition metal complexes