The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)

Correlation Between Molecular Charge Properties and Impact Sensitivity of Explosives: Nitrobenzene Derivatives

(2021) Roberta Siqueira Soldaini Oliveira et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules

(2021) Marco Aurélio Souza Oliveira et al.   JOURNAL OF MOLECULAR MODELING

Many-Body Quantum Chemistry on Massively Parallel Computers

(2020) Justus A. Calvin et al.   CHEMICAL REVIEWS

Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives

(2019) Roberta Siqueira Soldaini de Oliveira et al.   JOURNAL OF MOLECULAR MODELING

Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry

(2019) A. A. Rybakov et al.   Russian Journal of Physical Chemistry A

Microwave effects on NiMoS and CoMoS single-sheet catalysts

(2018) I. Borges et al.   JOURNAL OF MOLECULAR MODELING

On the molecular origin of the sensitivity to impact of cyclic nitramines

(2018) Marco A. S. Oliveira et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A computational study of ANTA and NTO derivatives

(2017) John F. Moxnes et al.   JOURNAL OF MOLECULAR MODELING

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

Validation of Chemical Bonding by Charge-Density Descriptors: The Current Scenario

(2017) Venkatesha R. Hathwar   JOURNAL OF THE INDIAN INSTITUTE OF SCIENCE

Multipole moments for embedding potentials: Exploring different atomic allocation algorithms

(2016) Morten S. Nørby et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Transferable Atomic Multipole Machine Learning Models for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Molecular Electronic Topology and Fragmentation Onset via Charge Partition Methods and Nuclear Fukui Functions: 1,1-Diamino-2,2-dinitroethylene

(2015) Tiago Giannerini et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Advances in Understanding of Chemical Bonding: Inputs from Experimental and Theoretical Charge Density Analysis

(2012) Deepak Chopra   JOURNAL OF PHYSICAL CHEMISTRY A

Probing topological electronic effects in catalysis: thiophene adsorption on NiMoS and CoMoS clusters

(2012) Itamar Borges Jr. et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Defesa química: histórico, classificação dos agentes de guerra e ação dos neurotóxicos

(2012) Gustavo Rocha Silva et al.   QUIMICA NOVA

How to find an optimum cluster size through topological site properties: MoSxmodel clusters

(2011) Alexander M. Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules

(2011) Gilberto Anders et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Conformations and charge distributions of diazocyclopropanes

(2008) Itamar Borges   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Is the Induction Energy Important for Modeling Organic Crystals?

(2008) Gareth W. A. Welch et al.   Journal of Chemical Theory and Computation