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CRYSTAL14: A program for the ab initio investigation of crystalline solids

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

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Translating Microscopic Molecular Motion into Macroscopic Body Motion: Reversible Self-Reshaping in the Solid State Transition of an Organic Crystal

Crystal growth & design, 2018-06, Vol.18 (6), p.3535-3543

2018

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Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler–Natta Catalysts

ACS catalysis, 2016-09, Vol.6 (9), p.5786-5796

2016

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Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS

Carbon (New York), 2015-08, Vol.90, p.181-196

2015

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Hierarchy of Intermolecular Interactions and Selective Topochemical Reactivity in Different Polymorphs of Fused-Ring Heteroaromatics

Crystal growth & design, 2020-02, Vol.20 (2), p.1229-1236

2020

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Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals

Scientific reports, 2016-07, Vol.6 (1), p.29610-29610, Article 29610

2016

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Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures

Crystal growth & design, 2016-04, Vol.16 (4), p.2260-2265

2016

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Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides

Energy & fuels, 2017-03, Vol.31 (3), p.2308-2316

2017

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Actual and virtual structures in molecular crystals

CrystEngComm, 2017, Vol.19 (9), p.1320-1327

2017

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Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

Journal of materials chemistry. A, Materials for energy and sustainability, 2020-06, Vol.8 (21), p.1796-1812

2020

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Strong Metal–Support Interactions of TiN– and TiO2–Nickel Nanocomposite Catalysts

Journal of physical chemistry. C, 2018-01, Vol.122 (1), p.339-348

2018

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The CRYSTAL code, 1976–2020 and beyond, a long story

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204111-204111

2020

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Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals

Fuel (Guildford), 2020-11, Vol.279, p.118491, Article 118491

2020

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Maximum Probability Domains in Crystals: The Rock-Salt Structure

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (45), p.13139-13148

2011

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The VN3H defect in diamond: a quantum-mechanical characterization

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (33), p.22221-22229

2017

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Short π‑Stacking in N‑Rich Ionic Aromatic Compounds

Crystal growth & design, 2013-07, Vol.13 (7), p.3255-3260

2013

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The VN3 defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties

Carbon (New York), 2020-12, Vol.170, p.600-605

2020

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Color Tuning and Noteworthy Photoluminescence Quantum Yields in Crystalline Mono‐/Dinuclear Zn II Complexes

European journal of inorganic chemistry, 2014-12, Vol.2014 (34), p.5916-5924

2014

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Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects

Computational and theoretical chemistry, 2015-02, Vol.1053, p.315-321

2015

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Series of O,N,O-Tridentate Ligands Zinc(II) Complexes with High Solid-State Photoluminescence Quantum Yield

European journal of inorganic chemistry, 2014-06, Vol.2014 (16), p.2695-2703

2014

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Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

The Journal of chemical physics, 2013-12, Vol.139 (24), p.244306-244306

2013

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On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques

Applications in energy and combustion science, 2020-12, Vol.1-4, p.100006, Article 100006

2020

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Perylene diimides functionalized with N-thiadiazole substituents: Synthesis and electronic properties in OFET devices

Organic electronics, 2012-10, Vol.13 (10), p.2083-2093

2012

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Border Reactivity of Polycyclic Aromatic Hydrocarbons and Soot Platelets Toward Ozone. A Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-02, Vol.115 (4), p.470-481

2011

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N 2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-04, Vol.8 (15), p.5239-5247

2020

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CRYSTAL14: A program for the ab initio investigation of crystalline solids

Translating Microscopic Molecular Motion into Macroscopic Body Motion: Reversible Self-Reshaping in the Solid State Transition of an Organic Crystal

Surface Investigation and Morphological Analysis of Structurally Disordered MgCl2 and MgCl2/TiCl4 Ziegler–Natta Catalysts

Probing the chemical nature of surface oxides during coal char oxidation by high-resolution XPS

Hierarchy of Intermolecular Interactions and Selective Topochemical Reactivity in Different Polymorphs of Fused-Ring Heteroaromatics

Strong and Anomalous Thermal Expansion Precedes the Thermosalient Effect in Dynamic Molecular Crystals

Competition between Polar and Centrosymmetric Packings in Molecular Crystals: Analysis of Actual and Virtual Structures

Mechanism and Thermochemistry of Coal Char Oxidation and Desorption of Surface Oxides

Actual and virtual structures in molecular crystals

Metal defects in HKUST-1 MOF revealed by vibrational spectroscopy: a combined quantum mechanical and experimental study

Strong Metal–Support Interactions of TiN– and TiO2–Nickel Nanocomposite Catalysts

The CRYSTAL code, 1976–2020 and beyond, a long story

Soot inception: A DFT study of σ and π dimerization of resonantly stabilized aromatic radicals

Maximum Probability Domains in Crystals: The Rock-Salt Structure

The VN3H defect in diamond: a quantum-mechanical characterization

Short π‑Stacking in N‑Rich Ionic Aromatic Compounds

The VN3 defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties

Color Tuning and Noteworthy Photoluminescence Quantum Yields in Crystalline Mono‐/Dinuclear Zn II Complexes

Electron Localization Function and Maximum Probability Domains analysis of semi-ionic oxides crystals, surfaces and surface defects

Series of O,N,O-Tridentate Ligands Zinc(II) Complexes with High Solid-State Photoluminescence Quantum Yield

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

On how mild oxidation affects the structure of carbons: Comparative analysis by different techniques

Perylene diimides functionalized with N-thiadiazole substituents: Synthesis and electronic properties in OFET devices

Border Reactivity of Polycyclic Aromatic Hydrocarbons and Soot Platelets Toward Ozone. A Theoretical Study

N 2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

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