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Journal of Chemical Theory and Computation
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November 28, 2015
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Thomas A Manz, David S Sholl
RSC Advances
|
July 8, 2025
How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?
Alma Carolina Escobosa, Thomas A Manz
Journal of Chemical Theory and Computation
|
November 25, 2015
Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials
Thomas A Manz, David S Sholl
ACS Omega
|
December 12, 2022
Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials
Julian C Umeh, Thomas A Manz
RSC Advances
|
June 15, 2022
Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
Thomas A Manz, Nidia Gabaldon Limas
RSC Advances
|
May 11, 2022
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
Nidia Gabaldon Limas, Thomas A Manz
ACS Omega
|
April 20, 2026
A General-Purpose Model Adsorption Isotherm and Whole Isotherm Surface Area Measurement Method
Thomas A Manz, W Nicholas Delgass
Journal of Computational Chemistry
|
November 13, 2009
A dimensionless reaction coordinate for quantifying the lateness of transition states
Thomas A Manz, David S Sholl
ACS Omega
|
March 3, 2025
Correction to "Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials"
Julian C Umeh, Thomas A Manz
RSC Advances
|
July 16, 2025
Correction: An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks
Reza Ghanavati, Alma C Escobosa, Thomas A Manz
Page
of 3
Search research articles
Search
Showing results (11-20 of 27) with videos related to
Sort By:
Page
of 3
Journal of Chemical Theory and Computation
|
November 28, 2015
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
Thomas A Manz, David S Sholl
RSC Advances
|
July 8, 2025
How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?
Alma Carolina Escobosa, Thomas A Manz
Journal of Chemical Theory and Computation
|
November 25, 2015
Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials
Thomas A Manz, David S Sholl
ACS Omega
|
December 12, 2022
Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials
Julian C Umeh, Thomas A Manz
RSC Advances
|
June 15, 2022
Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology
Thomas A Manz, Nidia Gabaldon Limas
RSC Advances
|
May 11, 2022
Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
Nidia Gabaldon Limas, Thomas A Manz
ACS Omega
|
April 20, 2026
A General-Purpose Model Adsorption Isotherm and Whole Isotherm Surface Area Measurement Method
Thomas A Manz, W Nicholas Delgass
Journal of Computational Chemistry
|
November 13, 2009
A dimensionless reaction coordinate for quantifying the lateness of transition states
Thomas A Manz, David S Sholl
ACS Omega
|
March 3, 2025
Correction to "Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials"
Julian C Umeh, Thomas A Manz
RSC Advances
|
July 16, 2025
Correction: An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks
Reza Ghanavati, Alma C Escobosa, Thomas A Manz
Page
of 3