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Theoretical and Computational Chemistry

Working Paper

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

Vinicius Cruzeiro, Gustavo Troiano Feliciano, Adrian Roitberg

Version 1 posted 03 February 2020

436

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Biological and Medicinal Chemistry

Working Paper

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Surl-Hee Ahn, Christian Seitz, Vinicius Cruzeiro, James McCammon, Andreas Goetz

Version 1 posted 28 April 2021

443

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Theoretical and Computational Chemistry

Working Paper

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

Vinicius Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani, Andreas Goetz

Version 1 posted 21 January 2021

411

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Physical Chemistry

Working Paper

On the Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

Vinicius Cruzeiro, Andrew Wildman, Xiasong Li, Paesani Lab

Version 1 posted 23 December 2020

322

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Theoretical and Computational Chemistry

Working Paper

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 10 February 2021

472

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1

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Physical Chemistry

Working Paper

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

Vinicius Wilian D. Cruzeiro, Mirza Galib, David T. Limmer, Andreas W. Goetz

Version 1 posted 28 July 2021

267

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Theoretical and Computational Chemistry

Working Paper

1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

Vinícius Wilian D. Cruzeiro, Diptarka Hait, Jacqueline Shea, Edward G. Hohenstein, Todd J. Martinez

Version 1 posted 15 September 2023

138

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Theoretical and Computational Chemistry

Working Paper

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 16 February 2021

1,667

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Theoretical and Computational Chemistry

Working Paper

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

Vinícius Wilian Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward Hohenstein, Todd Martínez

Version 1 posted 18 October 2022

404

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Refine Search

9 results in Vinicius Cruzeiro in Authors: Vinicius Cruzeiro

Exploring Coupled Redox and pH Processes with a Force Field-Based Approach: Applications to Five Different Systems

Data for Molecular Dynamics Simulations of Escherichia Coli Cytochrome Bd Oxidase with the Amber Force Field

Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation

On the Relationship Between Hydrogen-Bonding Motifs and the 1b1 Splitting in the X-ray Emission Spectrum of Liquid Water

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

1b1 splitting in the X-ray emission spectrum of liquid water is dominated by ultrafast dissociation

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

TeraChem Protocol Buffers (TCPB): Accelerating QM and QM/MM Simulations with a Client-Server Model

9 results in Authors: Vinicius Cruzeiro