Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical series

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

(2014) Thomas Weymuth et al.   Journal of Chemical Theory and Computation

Determination of conditional stability constants for some divalent transition metal ion-EDTA complexes by electrospray ionization mass spectrometry

(2014) Susanne Boija et al.   JOURNAL OF MASS SPECTROMETRY

Are Re(i) phenanthroline complexes suitable candidates for OLEDs? Answers from DFT and TD-DFT investigations

(2014) Gunasekaran Velmurugan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH3–X, should one refer to them as carbon and dicarbon bonds!

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding interaction of chloromethane with several nitrogen donating molecules: addressing the nature of the chlorine surface σ-hole

(2014) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revealing Charge-Transfer Effects in Gas-Phase Water Chemistry

(2012) David Cappelletti et al.   ACCOUNTS OF CHEMICAL RESEARCH

Can a Single Molecule of Water be Completely Isolated Within the Subnano-Space Inside the Fullerene C60Cage? A Quantum Chemical Prospective

(2012) Arpita Varadwaj et al.   CHEMISTRY-A EUROPEAN JOURNAL

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides

(2012) Pradeep R. Varadwaj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Solution-Phase Electronegativity Scale: Insight into the Chemical Behaviors of Metal Ions in Solution

(2012) Keyan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Halogen bonding (X-bonding): A biological perspective

(2012) Matthew R. Scholfield et al.   PROTEIN SCIENCE

DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conformational Analysis of 18-Azacrown-6 and Its Bonding with Late First Transition Series Divalent Metals: Insight from DFT Combined with NPA and QTAIM Analyses

(2011) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recent advances in understanding blue copper proteins

(2010) Edward I. Solomon et al.   COORDINATION CHEMISTRY REVIEWS

The Full Story of the Electron Configurations of the Transition Elements

(2010) W. H. Eugen Schwarz   JOURNAL OF CHEMICAL EDUCATION

Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds

(2010) António J. M. Ribeiro et al.   Journal of Chemical Theory and Computation

Simple Charge-Transfer Model for Metallic Complexes

(2010) José-Zeferino Ramírez-Ramírez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The halogen bond: an interim perspective

(2010) Anthony C. Legon   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The physical chemistry of [M(H2O)4(NO3)2] (M = Mn2+, Co2+, Ni2+, Cu2+, Zn2+) complexes: computational studies of their structure, energetics and the topological properties of the electron density

(2010) Pradeep R. Varadwaj et al.   THEORETICAL CHEMISTRY ACCOUNTS

Icon of Chemistry: The Periodic System of Chemical Elements in the New Century

(2009) Shu-Guang Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogen bonding interactions in PN···HX complexes: DFT and ab initio studies of structure, properties and topology

(2009) Pradeep Risikrishna Varadwaj   JOURNAL OF MOLECULAR MODELING

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DFT tests for group 8 transition metal carbonyl complexes

(2008) Pipsa Hirva et al.   JOURNAL OF MOLECULAR MODELING

DFT-UX3LYP Studies on the Coordination Chemistry of Ni2+. Part 1: Six Coordinate [Ni(NH3)n(H2O)6−n]2+Complexes

(2008) Pradeep R. Varadwaj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical estimate of the stability constants of metal complexes of aliphatic and heterocyclic amines in aqueous solutions

(2008) A. I. Mishustin   RUSSIAN JOURNAL OF INORGANIC CHEMISTRY