Concept

Spartan (chemistry software)

Related publications (89)

Synthesis, characterisation and cytotoxicity studies of ruthenium arene complexes bearing trichlorogermyl ligands

The synthesis of five half sandwich ruthenium(II) trichlorogermyl complexes of the type [(η6-Arene)Ru(PR3)Cl(GeCl3)] (PR3 = Phosphane and phosphite ligands; Arene = p-cymene or C6H5-OC2H4OH) is reported: [(η6-p-cymene)Ru(P(OMe)3)Cl(GeCl3)] (1), [(η6-p-cyme ...

2019

Microhydration of Dibenzo-18-Crown-6 Complexes with K+, Rb+, and Cs+ Investigated by Cold UV and IR Spectroscopy in the Gas Phase

Thomas Rizzo, Yoshiya Inokuchi

In this Article, we examine the hydration structure of dibenzo-18-crown-6 (DB18C6) complexes with K+, Rb+, and Cs+ ion in the gas phase. We measure well-resolved UV photodissociation (UVPD) spectra of K+·DB18C6·(H2O)n, Rb+·DB18C6·(H2O)n, and Cs+·DB18C6·(H2 ...

2018

Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy

Vladimir Kopysov, Oleg Boyarkine, Aleksandr Pereverzev, Robert Benny Gerber

The intrinsic structure of an opioid peptide [Ala2, Leu5]-leucine enkephalin (ALE) has been investigated using first-principles based vibrational self-consistent field (VSCF) theory and cold ion spectroscopy. IR-UV double resonance spectroscopy revealed th ...

2018

Cold ion spectroscopy for structural identifications of biomolecules

Oleg Boyarkine

Over the last decade, the spectroscopy of cryogenically cold ions iso- lated in the gas phase has been developed as a new tool for structural elucidations of biological molecules. Cooling allows for vibrational resolution in UV and IR spectra of small to m ...

2018

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Francesco Nattino

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant industrial processes such as the water-gas shift reaction and steam reforming. Although many theoretical studies have been performed, quantitative agreement between ...

AMER INST PHYSICS2018

Communication: Constrained molecular dynamics for polarizable models

Sara Bonella, Alessandro Coretti

A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dynamics to satisfy exactly, at each time step, the crucial condition that the gradient of the potential with ...

2018

Optical properties of size selected neutral Ag clusters: electronic shell structures and the surface plasmon resonance

Harald Brune, Wolfgang Harbich, Chongqi Yu

We present optical absorption spectra from the ultraviolet to the visible for size selected neutral Ag-n clusters (n = 5-120) embedded in solid Ne. We compare the spectra to time-dependent density functional calculations (TDDFT) that address the influence ...

ROYAL SOC CHEMISTRY2018

High Susceptibility of Histidine to Charge Solvation Revealed by Cold Ion Spectroscopy

Vladimir Kopysov, Aleksandr Pereverzev

Histidine remained the last aromatic amino acid for which the intrinsic spectroscopic properties and structures were obscure. We measured the UV and IR spectra of protonated histidine, isolated in the gas phase, using photofragmentation cold ion spectrosco ...

Wiley-Blackwell2017

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

A Decapeptide Hydrated by Two Waters: Conformers Determined by Theory and Validated by Cold Ion Spectroscopy

Natalia Nagornova, Robert Benny Gerber

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

American Chemical Society2017

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