Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

Electrostatic Topographical Viewpoint of π-Conjugation and Aromaticity of Hydrocarbons

(2019) Puthannur K. Anjalikrishna et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems

(2018) Shant Shahbazian   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electrostatics for probing lone pairs and their interactions

(2017) Padinjare Veetil Bijina et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular electrostatic potentials and noncovalent interactions

(2017) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular Electrostatic Potential-Based Atoms in Molecules: Shielding Effects and Reactivity Patterns

(2016) Anmol Kumar et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

Exploring the Gradient Paths and Zero Flux Surfaces of Molecular Electrostatic Potential

(2016) Anmol Kumar et al.   Journal of Chemical Theory and Computation

Quantification and classification of substituent effects in organic chemistry: a theoretical molecular electrostatic potential study

(2016) Geetha S. Remya et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pincer Ligand Modifications To Tune the Activation Barrier for H2 Elimination in Water Splitting Milstein Catalyst

(2015) Karakkadparambil S. Sandhya et al.   INORGANIC CHEMISTRY

DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

(2015) Anmol Kumar et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the electrostatic nature of electrides

(2015) Anmol Kumar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters

(2014) Nityananda Sahu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Designing metal hydride complexes for water splitting reactions: a molecular electrostatic potential approach

(2014) K. S. Sandhya et al.   DALTON TRANSACTIONS

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anion Receptors Based on Highly Fluorinated Aromatic Scaffolds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory

(2013) Mihai V. Putz et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Appraisal of molecular tailoring approach for large clusters

(2013) Nityananda Sahu et al.   JOURNAL OF CHEMICAL PHYSICS

Lone Pairs: An Electrostatic Viewpoint

(2013) Anmol Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular electrostatics for probing lone pair–π interactions

(2013) Neetha Mohan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rapid topography mapping of scalar fields: Large molecular clusters

(2012) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

The Ehrenfest force field: Topology and consequences for the definition of an atom in a molecule

(2012) A. Martín Pendás et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Prediction of Cation−π Interaction Energy Using Substituent Effects

(2012) Fareed Bhasha Sayyed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular cluster building algorithm: Electrostatic guidelines and molecular tailoring approach

(2011) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Topography of Scalar Fields: Molecular Clusters and π-Conjugated Systems

(2011) Sachin D. Yeole et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Link between Conceptual Density Functional Theory and Electron Delocalization

(2011) Eduard Matito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantitative Assessment of Substituent Effects on Cation−π Interactions Using Molecular Electrostatic Potential Topography

(2011) Fareed Bhasha Sayyed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Stereoelectronic Effects in Grubbs First-Generation Olefin Metathesis Catalysis Using Molecular Electrostatic Potential

(2011) Jomon Mathew et al.   ORGANOMETALLICS

On the applicability of fragmentation methods to conjugated π systems within density functional framework

(2010) Sachin D. Yeole et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

(2010) Felipe A. Bulat et al.   JOURNAL OF MOLECULAR MODELING

Appraisal of Through-Bond and Through-Space Substituent Effects via Molecular Electrostatic Potential Topography

(2010) Fareed Bhasha Sayyed et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Definition of Molecular Structure: By Choice or by Appeal to Observation?

(2010) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Pictorial representation and validation of Clar's aromatic sextet theory using molecular electrostatic potentials

(2010) Kunduchi Periya Vijayalakshmi et al.   NEW JOURNAL OF CHEMISTRY

Ab initio study on (CO2)nclusters via electrostatics- and molecular tailoring-based algorithm

(2009) K. V. Jovan Jose et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

(2009) Paul L. A. Popelier et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects

(2009) Fareed Bhasha Sayyed et al.   NEW JOURNAL OF CHEMISTRY

An appraisal of Poincaré–Hopf relation and application to topography of molecular electrostatic potentials

(2008) D. Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Anab initioinvestigation on (CO2)n and CO2(Ar)m clusters: Geometries and IR spectra

(2008) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

MeTA studio: A cross platform, programmable IDE for computational chemist

(2008) V. Ganesh   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

(2008) Victor Polo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Use of molecular electrostatic potential for quantitative assessment of inductive effect

(2008) Cherumuttathu H. Suresh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS