Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(ii) complex – ab initio molecular dynamics simulations

Crowning Proteins: Modulating the Protein Surface Properties using Crown Ethers

(2014) Cheng-Chung Lee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structure and Dynamics of Chromatographically Relevant Fe(III)-Chelates

(2014) Christoph B. Messner et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes

(2014) Anirban Bhattacharjee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution

(2013) Andreas O. Tirler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment

(2013) Oliver M. D. Lutz et al.   Journal of Physical Chemistry Letters

Hydration of porphyrin and Mg–porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations

(2013) Syed Tarique Moin et al.   Molecular BioSystems

Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD)

(2012) Alexander K. H. Weiss et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent Extraction of Strontium and Cesium: A Review of Recent Progress

(2012) Chao Xu et al.   SOLVENT EXTRACTION AND ION EXCHANGE

Exploiting the capabilities of quantum chemical simulations to characterise the hydration of molecular compounds

(2012) Alexander K. H. Weiss et al.   RSC Advances

Hydration of highly charged ions

(2011) Thomas S. Hofer et al.   CHEMICAL PHYSICS LETTERS

Vibrational study of isolated 18-crown-6 ether complexes with alkaline-earth metal cations

(2011) Francisco Gámez et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Elevated in Vivo Strontium-90 from Nuclear Weapons Test Fallout among Cancer Decedents: A Case-Control Study of Deciduous Teeth

(2010) Joseph J. Mangano et al.   INTERNATIONAL JOURNAL OF HEALTH SERVICES

A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models

(2008) Swaroop Chatterjee et al.   JOURNAL OF CHEMICAL PHYSICS

Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies

(2008) S.G. Andrade et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM