DFT Study of the Structural and Electronic Properties of Selected Organogold(III) Compounds with Characteristic Anticancer Activity

Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study

(2016) Monsurat M. Lawal et al.   JOURNAL OF MOLECULAR MODELING

Chemical biology of anticancer gold(iii) and gold(i) complexes

(2015) Taotao Zou et al.   CHEMICAL SOCIETY REVIEWS

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study

(2015) Shah Md. Abdur Rauf et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Natural Bond Orbital (NBO) Population Analysis of 1-Azanapthalene-8-ol

(2014) Rubarani P. Gangadharan et al.   ACTA PHYSICA POLONICA A

Application of quantum calculations in the chemical industry-An overview

(2014) Peter Deglmann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

(2014) Shamus A. Blair et al.   JOURNAL OF CHEMICAL PHYSICS

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

(2014) Lourdes del Olmo et al.   JOURNAL OF MOLECULAR MODELING

Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

(2013) Bahareh Honarparvar et al.   CHEMICAL REVIEWS

A golden future in medicinal inorganic chemistry: the promise of anticancer gold organometallic compounds

(2013) Benoît Bertrand et al.   DALTON TRANSACTIONS

Investigating the Effects of Basis Set on Metal–Metal and Metal–Ligand Bond Distances in Stable Transition Metal Carbonyls: Performance of Correlation Consistent Basis Sets with 35 Density Functionals

(2013) Beulah S. Narendrapurapu et al.   Journal of Chemical Theory and Computation

NBO 6.0: Natural bond orbital analysis program

(2013) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways

(2013) Poliana Lima da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Shedding light on the bonding, photophysical and magnetotropic properties of triangular Pt3complexes and their “open-face” TlPt3half-sandwiches

(2012) Athanassios C. Tsipis et al.   DALTON TRANSACTIONS

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Theoretical study on the formation of a pentacyclo-undecane cage lactam

(2012) Thishana Singh et al.   Computational and Theoretical Chemistry

Theoretical Study of the σ–π and π–π Interactions in Heteroaromatic Monocyclic Molecular Complexes of Benzene, Pyridine, and Thiophene Dimers: Implications on the Resin–Asphaltene Stability in Crude Oil

(2011) Olga Castellano et al.   ENERGY & FUELS

Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study

(2011) Hu-Jun Xie et al.   JOURNAL OF MOLECULAR MODELING

DFT study of the interaction free energy of π–π complexes of fullerenes with buckybowls and viologen dimers

(2011) Girolamo Casella et al.   NEW JOURNAL OF CHEMISTRY

Novel Metals and Metal Complexes as Platforms for Cancer Therapy

(2010) Michael Frezza et al.   CURRENT PHARMACEUTICAL DESIGN

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The tumor proteasome as a novel target for gold(III) complexes: Implications for breast cancer therapy

(2009) Vesna Milacic et al.   COORDINATION CHEMISTRY REVIEWS

Inhibition ofSchistosoma mansoniThioredoxin-glutathione Reductase by Auranofin

(2009) Francesco Angelucci et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Impact of Steric and Electronic Properties of Ligands on Gold(I)-Catalyzed Cycloaddition Reactions

(2009) Diego Benitez et al.   ORGANIC LETTERS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gold(III) compounds as anticancer agents: Relevance of gold–protein interactions for their mechanism of action

(2007) Angela Casini et al.   JOURNAL OF INORGANIC BIOCHEMISTRY