3D mixed-reality visualization of medical imaging data as a supporting tool for innovative, minimally invasive surgery for gastrointestinal tumors and systemic treatment as a new path in personalized treatment of advanced cancer diseases.

Background: The purpose of this study was to investigate the potential of a combination of 3D mixed-reality visualization of medical images using CarnaLife Holo (MedApp, Poland) system as a supporting tool for innovative, minimally invasive surgery/irreversible electroporation-IRA, Nano-Knife), microwave ablation (MWA)/for advanced gastrointestinal tumors. Eight liver and pancreatic tumor treatments were performed. In all of the patients undergoing laparoscopy or open surgery volume and margin were estimated by preoperative visualization.

Exploring chemical space with alchemical derivatives: alchemical transformations of H through Ar and their ions as a proof of concept.

Alchemical derivatives have been used in recent years to obtain essentially qualitative information about transformations in which the number of electrons is unchanged. Within the context of Conceptual DFT, we present a systematic approach for combining changes in both the number of electrons and the nuclear charge so that for example one can navigate from one neutral atom to another. A general formalism is presented for transformations involving changes both in or , where Parr's parabolic approach for the dependence is considered as one particular case and the ensemble description in the 0 K limit as the second case.

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C.

With the idea of using alchemical derivatives to explore in an efficient, computer- and cost-effective way Chemical Space was launched several years ago. In the context of Conceptual DFT response functions, these energies vs nuclear charge derivatives permit the estimatation of the energy of transmutants of a given starting or reference molecule showing different nuclear compositions. After an explorative study on small and planar molecules ( Balawender et al.

Revisiting the chemical reactivity indices as the state function derivatives. The role of classical chemical hardness.

The chemical reactivity indices as the equilibrium state-function derivatives are revisited. They are obtained in terms of the central moments (fluctuation formulas). To analyze the role of the chemical hardness introduced by Pearson [J.

Information and complexity measures in molecular reactivity studies.

The analysis of the information and complexity measures as tools for the investigation of the chemical reactivity has been done in the spin-position and the position spaces, for the density and shape representations. The concept of the transferability and additivity of atoms or functional groups were used as "checkpoints" in the analysis of obtained results. The shape function as an argument of various measures reveals less information than the spinor density.

Exploring Chemical Space with the Alchemical Derivatives.

In this paper, we verify the usefulness of the alchemical derivatives in the prediction of chemical properties. We concentrate on the stability of the transmutation products, where the term "transmutation" means the change of the nuclear charge at an atomic site at constant number of electrons. As illustrative transmutations showing the potential of the method in exploring chemical space, we present some examples of increasing complexity starting with the deprotonation, continuing with the transmutation of the nitrogen molecule, and ending with the substitution of isoelectronic B-N units for C-C units and N units for C-H units in carbocyclic systems.

Efficient synthesis of manganese(II) carboxylates: from a trinuclear cluster [Mn3(PhCO2)6(THF)4] to a unique [Mn(PhCO2)2]n chiral 3D network.

An efficient synthetic procedure for obtaining manganese carboxylates including a trinuclear cluster [Mn3(PhCO2)6(THF)4]2 and a unique [Mn(PhCO2)2]n chiral 3D network is reported. The procedure involves a simple redox process, in which acidic protons are reduced to gaseous hydrogen by oxidizing metallic manganese under solvothermal conditions.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived.

Structure investigations of dichloroaluminum benzoates: an unprecedented example of a monomeric aluminum complex with a chelating carboxylate ligand.

Dichloroaluminum benzoate and its adducts with Lewis bases show a large structural variety from molecular complexes to ionic species as indicated by X-ray diffraction, spectroscopic studies, and quantum-chemical calculations.

DFT-based chemical reactivity indices in the Hartree-Fock method. II. Fukui function, chemical potential, and hardness.

A derivation of the density-functional-theory- (DFT) based reactivity indices in the ensemble unrestricted Hartree-Fock (eUHF) method is presented. The comparison between the properties of the reactivity indices evaluated in one and two sets of spin-orbital approach of the eUHF and hyper-unrestricted Hartree-Fock (UHF) methods are shown. All approaches give similar Fukui function irrespective of methodology used, but significantly differ for the global indices, containing important chemical information, and so their interpretation in terms of DFT- based indices can be questionable.

Density-functional theory-based chemical reactivity indices in the Hartree-Fock method. I. Unrestricted Hartree-Fock method for a noninteger number of electrons.

Correct evaluation of the reactivity indices, such as chemical potential, hardness, and Fukui function demands for the extension of the formalism beyond the integer particle picture. An ensemble approach is used as an extension of the unrestricted Hartree-Fock (UHF) method for noninteger electron number systems. A prescription is given for the construction of an ensemble Fock operator for a system with partially filled spin-orbitals.