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Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

RSC advances, 2016-01, Vol.6 (53), p.47771-47801

2016

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Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

RSC advances, 2016-01, Vol.6 (51), p.45727-45747

2016

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Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

RSC advances, 2017, Vol.7 (72), p.45552-45581

Manz, Thomas A.

2017

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A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters

RSC advances, 2024-10, Vol.14 (45), p.33345-33383

Manz, Thomas A

2024

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Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

Journal of chemical theory and computation, 2012-08, Vol.8 (8), p.2844-2867

2012

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Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

RSC advances, 2018-01, Vol.8 (5), p.2678-2707

2018

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Apples to apples comparison of standardized to unstandardized principal component analysis of methods that assign partial atomic charges in molecules

RSC advances, 2022-11, Vol.12 (49), p.31617-31628

Manz, Thomas A

2022

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Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

RSC advances, 2020-12, Vol.1 (72), p.44121-44148

Manz, Thomas A

2020

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Identifying misbonded atoms in the 2019 CoRE metal-organic framework database

RSC advances, 2020-07, Vol.1 (45), p.26944-26951

2020

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Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

Journal of chemical theory and computation, 2010-08, Vol.6 (8), p.2455-2468

2010

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A collection of forcefield precursors for metal-organic frameworks

RSC advances, 2019-11, Vol.9 (63), p.36492-3657

2019

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Bond orders of the diatomic molecules

RSC advances, 2019-05, Vol.9 (3), p.1772-1792

2019

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An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks

RSC advances, 2024-07, Vol.14 (31), p.22714-22762

2024

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New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization

RSC advances, 2019-10, Vol.9 (57), p.3331-33336

2019

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Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials

Journal of chemical theory and computation, 2011-12, Vol.7 (12), p.4146-4164

2011

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Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

Journal of physical chemistry. C, 2011-03, Vol.115 (11), p.4824-4836

2011

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Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

RSC advances, 2022-05, Vol.12 (23), p.14384-14384

2022

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Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach

Journal of chemical information and modeling, 2021-12, Vol.61 (12), p.5774-5784

2021

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New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy

RSC advances, 2019-06, Vol.9 (34), p.19297-19324

2019

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Comment on "Extending Hirshfeld-I to bulk and periodic materials"

Journal of computational chemistry, 2013-02, Vol.34 (5), p.418-421

Manz, Thomas A.

2013

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Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials

ACS omega, 2022-12, Vol.7 (48), p.44470-44484

2022

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Effects of electrostatic interactions on gas adsorption and permeability of MOF membranes

Molecular simulation, 2014-08, Vol.40 (7-9), p.557-570

2014

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Computationally designed tandem direct selective oxidation using molecular oxygen as oxidant without coreductant

RSC advances, 2016-01, Vol.6 (91), p.88189-88215

2016

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Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5377-5390

2014

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Synthesis and Characterization of N,N′‑Bismesityl Phenanthrene-9,10-diimine and Imine–Nitrone

ACS omega, 2018-12, Vol.3 (12), p.16858-16865

2018

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Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials

Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders

A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more

Apples to apples comparison of standardized to unstandardized principal component analysis of methods that assign partial atomic charges in molecules

Seven confluence principles: a case study of standardized statistical analysis for 26 methods that assign net atomic charges in molecules

Identifying misbonded atoms in the 2019 CoRE metal-organic framework database

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

A collection of forcefield precursors for metal-organic frameworks

Bond orders of the diatomic molecules

An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization

Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

Correction: Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology

Parametrization of Nonbonded Force Field Terms for Metal–Organic Frameworks Using Machine Learning Approach

New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 1. Theory and accuracy

Comment on "Extending Hirshfeld-I to bulk and periodic materials"

Eleven NanoHUB Simulation Tools Using RASPA Software To Demonstrate Classical Atomistic Simulations of Fluids and Nanoporous Materials

Effects of electrostatic interactions on gas adsorption and permeability of MOF membranes

Computationally designed tandem direct selective oxidation using molecular oxygen as oxidant without coreductant

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms

Synthesis and Characterization of N,N′‑Bismesityl Phenanthrene-9,10-diimine and Imine–Nitrone

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