Mark A. Vincent
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View article: IQA analysis of the two-particle density matrix: chemical insight and computational efficiency
IQA analysis of the two-particle density matrix: chemical insight and computational efficiency Open
The interacting quantum atoms (IQA) method offers a rigorous and minimal route to calculate atomic electron correlation energies from the two-particle density matrix (2PDM). The price paid is that this method is very time-consuming. Howeve…
View article: Evaluation of Available Medical Interpretation Resources Available to Spanish-Speaking Patients in NJ AHEC Counties
Evaluation of Available Medical Interpretation Resources Available to Spanish-Speaking Patients in NJ AHEC Counties Open
According to the US Census Bureau Spanish is the most common non-English language spoken in the US. Despite the growing population of Spanish-speaking individuals, most healthcare providers can only communicate in English. Linguistic diffe…
View article: Issue Information
Issue Information Open
£111 (UK), €162 (Europe), £162 (non-Euro Zone), US$183 (The Americas), £183 (Rest of World).Prices are exclusive of tax.Asia-Pacifi
View article: A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD
A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two‐Particle Density‐Matrices of MP4SDQ and CCSD Open
Within the quantum topological energy partitioning method called Interacting Quantum Atoms (IQA) we transition from Møller‐Plesset (MP4SDQ) to CCSD in calculating intra‐ and interatomic electron correlation energies for a set of hydrides, …
View article: Atomic Partitioning of the MPn ( <i>n</i> = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach
Atomic Partitioning of the MPn ( <i>n</i> = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach Open
Recently, the quantum topological energy partitioning method called interacting quantum atoms (IQA) has been extended to MPn ( n = 2, 3, 4) wave functions. This enables the extraction of chemical insight related to dynamic electron correla…
View article: Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach
Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach Open
The calculation of Moller-Plesset electron correlation energy of a topological atom interacting with its environment is now sped up by about an order of magnitude. Secondly, the proposed algorithm generates much more accurate energies for …
View article: Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach
Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach Open
The calculation of Moller-Plesset electron correlation energy of a topological atom interacting with its environment is now sped up by about an order of magnitude. Secondly, the proposed algorithm generates much more accurate energies for …
View article: Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants
Initial Studies Directed toward the Rational Design of Aqueous Graphene Dispersants Open
This study presents preliminary experimental data suggesting that sodium 4-(pyrene-1-yl)butane-1-sulfonate (PBSA), 5, an analogue of sodium pyrene-1-sulfonate (PSA), 1, enhances the stability of aqueous reduced graphene oxide (RGO) graphen…
View article: Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules Open
We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For thi…
View article: Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease
Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV‐1 Protease Open
The reaction mechanism in an active site is of the utmost importance when trying to understand the role that an enzyme plays in biological processes. In a recently published paper [ Theor. Chem. Acc . 2017 , 136 , 86], we formalised the Re…
View article: Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space
Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space Open
Ab initio quantum chemistry is an independent source of information supplying an ever widening group of experimental chemists. However, bridging the gap between these ab initio data and chemical insight remains a challenge. In particular, …
View article: Revitalizing the concept of bond order through delocalization measures in real space
Revitalizing the concept of bond order through delocalization measures in real space Open
Quantum mechanical bond orders are obtained from integration of the exchange–correlation density between topological atoms.
View article: Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms
Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms Open
We present an innovative method for predicting the dynamic electron correlation energy of an atom or a bond in a molecule utilizing topological atoms. Our approach uses the machine learning method Kriging (Gaussian Process Regression with …
View article: Cover Feature: The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters (ChemPhysChem 23/2017)
Cover Feature: The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters (ChemPhysChem 23/2017) Open
The Cover Feature refers to the interacting quantum atoms analysis of dynamic correlation (“dispersion”) in small water clusters. The topological atoms show high transferability in these correlation energies. Also, hydrogen-bond-related in…
View article: The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters
The Transferability of Topologically Partitioned Electron Correlation Energies in Water Clusters Open
The electronic effects that govern the cohesion of water clusters are complex, demanding the inclusion of N ‐body, Coulomb, exchange and correlation effects. Here we present a much needed quantitative study of the effect of correlation (an…
View article: The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules
The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules Open
We examine, for the first time, the effects of higher orders of Møller–Plesset perturbation theory on the individual atoms within a molecule and the bonds between them, via the topological energy partitioning method of interacting quantum …
View article: Testing the Definition of the ESC Envelope
Testing the Definition of the ESC Envelope Open
The previous effort, including a successful Change Control Request, addressed shrinking the size of the Earth Science Constellations' (ESC) Envelope by reducing the Margin. Fundamental to the purpose of the Envelope is the case where the a…
View article: Quantifying Electron Correlation of the Chemical Bond
Quantifying Electron Correlation of the Chemical Bond Open
The Interacting Quantum Atoms (IQA) method is used to analyze the correlated part of the Møller-Plesset (MP) perturbation theory two-particle density matrix. Such an analysis determines the effects of electron correlation within atoms and …
View article: Aerosol-assisted CVD of cadmium diselenoimidodiphosphinate and formation of a new <sup>i</sup>Pr<sub>2</sub>N<sub>2</sub>P<sub>3</sub><sup>+</sup> ion supported by combined DFT and mass spectrometric studies
Aerosol-assisted CVD of cadmium diselenoimidodiphosphinate and formation of a new <sup>i</sup>Pr<sub>2</sub>N<sub>2</sub>P<sub>3</sub><sup>+</sup> ion supported by combined DFT and mass spectrometric studies Open
Chemical vapour deposition and formation of a new ion involving Cd[(SePiPr2)2N]2 is reported and discussed.
View article: How to Enter, Fly In, and Exit the A-Train Constellation
How to Enter, Fly In, and Exit the A-Train Constellation Open
The collaborative science obtained from the satellites in the A-Train is an unparalleled success. The constellation framework that has evolved is well-formulated and documented by its international members. Communication between teams is e…