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List of works by Carlo Gatti

A Chemical Approacht o the First-Principles Modeling of Novel Thermoelectric Materials

A Green's function for the density

A Guided Tour Through Modern Charge Density Analysis

A Theoretical Study on the Rotational Motion and Interactions in the Disordered Phase of MBH4 (M = Li, Na, K, Rb, Cs)

A random phase approximation study of the absorption spectrum of Na8

A revisit of the bond valence model makes it universal

scientific article published on 23 June 2020

A stable compound of helium and sodium at high pressure

scientific article (publication date: 6 February 2017)

A theoretical investigation on the chemical bonding of interstitial and vacancy defects in silicon during their migration

A theoretical investigation on the role of solvent in solvolytic reactions

A tool for deciphering the redox potential ranking of organic compounds: a case study of biomass-extracted quinones for sustainable energy

scientific article published on 23 July 2020

A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)

scholarly article in RSC Advances, vol. 8 no. 67, 2018

Ab Initio Thermodynamic and Thermophysical Properties of Sodium Metasilicate, Na2SiO3, and Their Electron-Density and Electron-Pair-Density Counterparts

scientific article

Ab initio predictions of optically allowed transitions in Na20. Nature of excitations and influence of geometry

Accuracy of topological analysis of gridded electron densities

article

An electron density source-function study of DNA base pairs in their neutral and ionized ground states†.

scientific article published on 21 April 2018

Are Bader electron populations atomic size dependent?

article

Assessing the Strength of Metal-Metal Interactions

scientific article published on 15 May 2019

Bond Paths as Privileged Exchange Channels

Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on theab-initiomodeled electronic transport properties

Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment

article

Challenging chemical concepts through charge density of molecules and crystals

Charge density topological approach to the dinorcaradiene .dblharw. [10]annulene equilibrium in some 11,11-disubstituted 1,6-methano[10]annulenes

scientific article published in 1985

Charge density topological study of bonding in lithium clusters

ChemInform Abstract: Ionic High-Pressure Form of Elemental Boron

Chemical alloying and characterization of nanocrystalline Co/sub 1-x/Ni/sub x/Sb/sub 3-y/Te/sub y/ skutterudites

Chemical bonding in crystals: new directions

article by Carlo Gatti published 1 January 2005 in Zeitschrift fur Kristallographie. Crystalline materials

Chemical information from the source function

article by Carlo Gatti et al published 19 February 2003 in Journal of Computational Chemistry

Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science

scholarly article by Luca Bertini et al published 9 January 2007 in Theoretical Chemistry Accounts

Comparative study of X-ray charge-density data on CoSb3

article published in 2013

Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

article

Cyclopropane ring closure in 11,11-disubstituted 1,6-methano [10] annulenes

Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate

article

Direct Space Representation of the Metallic Bond

Direct-space analysis of the Si-Si bonding pattern in the π-bonded chain reconstructed Si(111)(2 × 1) surface

Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?

article

Do the basic crystal chemistry principles agree with a plethora of recent quantum chemistry data?

scientific article published on 20 July 2018

Effect of electron correlation on the topological properties of molecular charge distributions

article published in 1988

Electron Density Analysis

article

Electronic structure and energy decomposition analyses as a tool to interpret the redox potential ranking of naphtho-, biphenyl- and biphenylene-quinone isomers

scientific article published on 01 September 2016

Enantioseparation of 5,5'-Dibromo-2,2'-Dichloro-3-Selanyl-4,4'-Bipyridines on Polysaccharide-Based Chiral Stationary Phases: Exploring Chalcogen Bonds in Liquid-Phase Chromatography

scientific article published on 04 January 2021

Enantioseparation of fluorinated 3-arylthio-4,4’-bipyridines: Insights into chalcogen and π-hole bonds in high-performance liquid chromatography

scientific article published on 25 June 2018

Energetics and Bonding in Aluminosilicate Rings with Alkali Metal and Alkaline-Earth Metal Charge-Compensating Cations

Energetics of non-covalent interactions from electron and energy density distributions

Engineering of unsubstituted quinoid-like frameworks enabling 2 V vs. Li(+)/Li redox voltage tunability and related derivatives.

scientific article published on 4 March 2015

Erratum to: “The high-pressure phase of boron, γ-B28: Disputes and conclusions of 5 years after discovery”

scholarly article

Erratum: F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density [Phys. Rev. B59, 12 359 (1999)]

scholarly article published in Physical Review B

Erratum: Ionic high-pressure form of elemental boron

scientific article published in Nature

Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density

article

Evolution of energetics and bonding of compact self-interstitial clusters in Si

article published in 2000

Evolutionary Crystal Structure Prediction and Novel High-Pressure Phases

Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

scientific article published in 2010

Experimental and Theoretical Charge Densities of a Zinc-Containing Coordination Polymer, Zn(HCOO)2(H2O)2

scientific article published on 10 December 2012

Experimental and theoretical studies of tetramethoxy-p-benzoquinone: infrared spectra, structural and lithium insertion properties

scholarly article in RSC Advances, vol. 3 no. 41, 2013

Experimental vs. theoretical topological properties of charge density distributions. An application to the l-alanine molecule studied by X-ray diffraction at 23 K

Exploring Chemistry Through the Source Function for the Electron and the Electron Spin Densities

Expression and interactions of stereochemically active lone pairs and their relation to structural distortions and thermal conductivity

scientific article published on 31 March 2020

F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density

article

Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives

scientific article published on 25 September 2020

Formation and annihilation of a bond defect in silicon: A ab initio quantum-mechanical characterization

scholarly article in Physical Review B, vol. 57 no. 1, January 1998

Fundamental Properties and Nature of CH··O Interactions in Crystals on the Basis of Experimental and Theoretical Charge Densities. The Case of 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Crystal

Generalized self-consistent valence bond method for ground and excited potential energy surfaces

Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1×1) surfaces

Grain size dependence of transport properties of nano-engineered thermoelectric CoSb/sub 3/

Guest-framework interaction in type I inorganic clathrates with promising thermoelectric properties: on the ionic versus neutral nature of the alkaline-earth metal guest A in A8Ga16Ge30 (A=Sr, Ba).

scientific article

Guest—Framework Interaction in Type I Inorganic Clathrates with Promising Thermoelectric Properties: On the Ionic versus Neutral Nature of the Alkaline-Earth Metal Guest A in A8Ga16Ge30 (A: Sr, Ba)

Halogen bond in separation science: A critical analysis across experimental and theoretical results

scientific article published on 12 December 2019

Heterointerface Electronic States and Charge Transport of Crystalline N,N′-1H,1H′-Perfluorobutil Dicyanoperylene Diimide in Field-Effect Transistor Configuration

article

High-Temperature Crystal Structure and Chemical Bonding in Thermoelectric Germanium Selenide (GeSe).

scientific article published on 25 April 2017

Insights on spin delocalization and spin polarization mechanisms in crystals of azido copper(II) dinuclear complexes through the electron spin density Source Function

scientific article

Insights on spin polarization through the spin density source function

scientific article published on 14 April 2015

Interaction energy and density in the water dimer. A quantum theory of atoms in molecules: insight on the effect of basis set superposition error removal

Intermolecular Recognition of the Antimalarial Drug Chloroquine: A Quantum Theory of Atoms in Molecules–Density Functional Theory Investigation of the Hydrated Dihydrogen Phosphate Salt from the 103 K X-ray Structure

Interstitial Zn Atoms Do the Trick in Thermoelectric Zinc Antimonide, Zn4Sb3: A Combined Maximum Entropy Method X-ray Electron Density and Ab Initio Electronic Structure Study

scientific article published on 01 August 2004

Ionic high-pressure form of elemental boron

scientific article

Looking at local classical and quantum forces in stable crystals using multipole-model refined electron densities and orbital-free DFT approximations

scientific article published on 29 September 2020

Mapping the complete bonding network in KBH4 using the combined power of powder diffraction and maximum entropy method

Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystal

scientific article published in November 2010

Molecular similarity based on information entropies and distances

NCImilano: an electron-density-based code for the study of noncovalent interactions

Nanostructured Co1−xNix(Sb1−yTey)3 skutterudites: Theoretical modeling, synthesis and thermoelectric properties

Nanostructured Co1−xNixSb3 skutterudites: Synthesis, thermoelectric properties, and theoretical modeling

article published in 2003

Nature of the bonding in metal-silane sigma-complexes

scientific article published in February 2009

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Nitranions and their precursors: charge density rearrangements and nitrogen-15 NMR chemical shift changes

scientific article published in 1992

Non-covalent interaction via the reduced density gradient: Independent atom model vs experimental multipolar electron densities

article

On the choice of the perturbed state for pmo prediction of selectivities in cycloaddition reactions

On the origin of topological differences between experimental and theoretical crystal charge densities

scientific article published on 01 July 2000

On the presence of non-nuclear attractors in the charge distributions of Li and Na clusters

article

Operational comparison of various thermodynamic treatments of organic substance adsorption at the electrode/solution interface

Personal reflections. Part 31

article

Pitfalls in crystallographic analysis of doped skutterudite materials

Playing with isomerism and N substitution in pentalenedione derivatives for organic electrode batteries: how high are the stakes?

scientific article published on 24 December 2015

Probing Cyclic pi-Electron Delocalization in an Imidazol-2-ylidene and a Corresponding Imidazolium Salt

scientific article published on 24 January 2018

Properties of Atoms and Chemical Nature of Bonds in Molecules, Clusters and Solids as Derived from a Topological Analysis of Theoretical or (and) Experimental Charge Densities

Properties of atoms in molecules: Dipole moments and transferability of properties

Pseudopotential calculations on hydrogen bonded systems : H2O, CH3OH and HCOOH dimers

Quantum Crystallography: Current Developments and Future Perspectives

Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study

Relating Electrochemistry of New Organic Materials for Batteries and Fundamental Understanding through DFT Calculations

Relativistic Effects on Metal−Metal Bonding: Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal−Metal Bonding in Re2Cl82−

article

Revealing Electron Delocalization through the Source Function

article by Emanuele Monza et al published 17 November 2011 in Journal of Physical Chemistry A

Revealing Non‐covalent Interactions in Molecular Crystals through Their Experimental Electron Densities ⬇️

scientific article published on 04 October 2012

Search for cold fusion induced by electrolysis in palladium

Shannon information entropies of molecules and functional groups in the self-consistent reaction field

Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects

Six questions on topology in theoretical chemistry

article published in 2015

Solid State Applications of QTAIM and the Source Function– Molecular Crystals, Surfaces, Host–Guest Systems and Molecular Complexes

Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals

scientific article published on 01 April 2016

Source function description of metal–metal bonding in d-block organometallic compounds

scientific article published on 01 January 2007

Spin Density Topology

scientific article published on 02 August 2020

Spin density accuracy and distribution in azido Cu(II) complexes: A source function analysis

scientific article published on 5 January 2018

Stability of xenon oxides at high pressures

scientific article

Standardisation in thermoelectric transport properties measurements - the Cardiff NEDO laboratories and DLR Cologne program

article

Steric and Electronic Effects in Methyl-Substituted 2,2‘-Bipyrroles and Poly(2,2‘-Bipyrrole)s: Part I. Synthesis and Characterization of Monomers and Polymers

Steric and Electronic Effects in Methyl-Substituted 2,2‘-Bipyrroles and Poly(2,2‘-Bipyrrole)s: Part II. Theoretical Investigation on Monomers

Strongly Correlated Intermetallics: $$\mathbf FeSb _\mathbf{2}$$ F eSb 2

Structural study of Fe doped and Ni substituted thermoelectric skutterudites by combined synchrotron and neutron powder diffraction andab initiotheory

article

Substituent effect on the planarization energy and the relative stability of Winstein and Möbius structures of the homotropylium cation

Testing the concept of hypervalency: charge density analysis of K2SO4.

scientific article

The Impact of Nanostructuring on the Thermal Conductivity of Thermoelectric CoSb3

The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities

article

The electric field gradient at the N nuclei and the topology of the charge distribution in the protonation of urea

The electron density in flavones I. Baicalein

The high-pressure phase of boron, γ-B28: Disputes and conclusions of 5 years after discovery

The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties: The case of doped skutterudite systems

article

The local form of the source function as a fingerprint of strong and weak intra- and intermolecular interactions

The low/room-temperature forms of the lithiated salt of 3,6-dihydroxy-2,5-dimethoxy-p-benzoquinone: a combined experimental and dispersion-corrected density functional study

The ring closure reaction in 1,6-methano-[10]annulene

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

scholarly article in RSC Advances, vol. 6 no. 103, 2016

The unexpected and large enhancement of the dipole moment in the 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) molecule upon crystallization: a new role of the intermolecular CH...O interactions.

scientific article published in December 2001

Theoretical and experimental (113 K) electron-density study of lithium bis(tetramethylammonium) hexanitrocobaltate(III)

Theoretical modeling of Te doped CoSb/sub 3/

Thermal rearrangements of the homotropylium cation: An MO investigation of some relevant stationary points on the potential energy surface

Thermoelectric performance of large single crystal clathrate Ba/sub 8/Ga/sub 16/Ge/sub 30/

Thermoelectric properties of nano-grained CoSb/sub 3/ skutterudites doped with Ni and Te

Total electronic charge density of L-alanine from X-ray diffraction at 23 K

article

Understanding the Reorientational Dynamics of Solid-State MBH4 (M = Li–Cs)

article

Using the Source Function descriptor to dampen the multipole model bias in charge density studies from X-ray structure factors refinements

article

Vibrational properties of hexagonal Ge2Sb2Te5from first principles

article

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