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TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

Journal of chemical theory and computation, 2015-07, Vol.11 (7), p.3281-3289

2015

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Polymorphic Copper Iodide Anions: Luminescence Thermochromism and Mechanochromism of (PPh4)2[Cu2I4]

Inorganic chemistry, 2020-04, Vol.59 (8), p.5768-5780

2020

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PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface

Journal of computational chemistry, 2018-10, Vol.39 (26), p.2251-2261

2018

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CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS

The Astrophysical journal, 2015-09, Vol.810 (2), p.1-10

2015

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Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation

Chemical physics letters, 2017-03, Vol.671, p.124-130

2017

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Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method

Theoretical chemistry accounts, 2022-10, Vol.141 (10), Article 58

2022

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Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions

Inorganic chemistry, 2013-05, Vol.52 (9), p.4890-4897

2013

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Luminescence Vapochromism of a Dynamic Copper Iodide Mesocate

Chemistry : a European journal, 2018-12, Vol.24 (71), p.18868-18872

2018

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Shortwave UV Blue Luminescence of Some Minerals and Gems Due to Titanate Groups

Minerals (Basel), 2023-01, Vol.13 (1), p.104

2023

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Ratiometric mixed Eu–Tb metal–organic framework as a new cryogenic luminescent thermometer

Journal of materials chemistry. C, Materials for optical and electronic devices, 2017, Vol.5 (42), p.10933-10937

2017

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DFT vs. TDDFT vs. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes

Dalton transactions : an international journal of inorganic chemistry, 2021-01, Vol.50 (2), p.746-753

2021

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DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

New journal of chemistry, 2020-07, Vol.44 (27), p.1162-1167

2020

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Accurate Ab Initio Calculations on Various PV-Based Materials: Which Functional to Be Used?

Journal of physical chemistry. C, 2020-04, Vol.124 (16), p.8467-8478

2020

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Anion Encapsulation and Geometric Changes in Hepta- and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation

Inorganic chemistry, 2013-11, Vol.52 (22), p.13253-13262

2013

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Functionalized styryl iridium(III) complexes as active second-order NLO chromophores and building blocks for SHG polymeric films

Journal of organometallic chemistry, 2014-02, Vol.751, p.568-572

2014

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Mild uncatalyzed hydroamination of an electrophilic alkyne, ethynylcobalticinium

Chemical communications (Cambridge, England), 2013-01, Vol.49 (52), p.5862-5864

2013

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Linear and Nonlinear Optical Properties of Quadrupolar Bithiophenes and Cyclopentadithiophenes as Fluorescent Oxygen Photosensitizers

Photochem, 2023-03, Vol.3 (1), p.127-154

2023

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Uncatalyzed Hydroamination of Electrophilic Organometallic Alkynes: Fundamental, Theoretical, and Applied Aspects

Chemistry : a European journal, 2014-06, Vol.20 (26), p.8076-8088

2014

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Structure and Spectroscopic Properties of Gold(I) Diselenophosph(in)ate Complexes: A Joint Experimental and Theoretical Study

Inorganic chemistry, 2012-11, Vol.51 (21), p.11851-11859

2012

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Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5586-5592

2014

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Modeling Luminescence Spectrum of BaZrO 3 :Ti Including Vibronic Coupling from First Principles Calculations

Journal of chemical theory and computation, 2022-12, Vol.18 (12), p.7714-7721

2022

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Why is it so difficult to realize Dy 4+ in as‐synthesized BaZrO 3 ?

Journal of the American Ceramic Society, 2022-06, Vol.105 (6), p.4242-4249

2022

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Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

Theoretical chemistry accounts, 2015-12, Vol.134 (12), Article 144

2015

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Why is it so difficult to realize Dy4+ in as‐synthesized BaZrO3?

Journal of the American Ceramic Society, 2022-06, Vol.105 (6), p.4242-4249

2022

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An Ab Initio Perspective on the Key Defects of CsCu 5 Se 3 , a Possible Material for Optoelectronic Applications

Journal of physical chemistry. C, 2020-02, Vol.124 (8), p.4363-4368

2020

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TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes

Polymorphic Copper Iodide Anions: Luminescence Thermochromism and Mechanochromism of (PPh4)2[Cu2I4]

PyDEF 2.0: An Easy to Use Post‐treatment Software for Publishable Charts Featuring a Graphical User Interface

CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS

Presentation of the PyDEF post-treatment Python software to compute publishable charts for defect energy formation

Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method

Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions

Luminescence Vapochromism of a Dynamic Copper Iodide Mesocate

Shortwave UV Blue Luminescence of Some Minerals and Gems Due to Titanate Groups

Ratiometric mixed Eu–Tb metal–organic framework as a new cryogenic luminescent thermometer

DFT vs. TDDFT vs. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes

DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

Accurate Ab Initio Calculations on Various PV-Based Materials: Which Functional to Be Used?

Anion Encapsulation and Geometric Changes in Hepta- and Hexanuclear Copper(I) Dichalcogeno Clusters: A Theoretical and Experimental Investigation

Functionalized styryl iridium(III) complexes as active second-order NLO chromophores and building blocks for SHG polymeric films

Mild uncatalyzed hydroamination of an electrophilic alkyne, ethynylcobalticinium

Linear and Nonlinear Optical Properties of Quadrupolar Bithiophenes and Cyclopentadithiophenes as Fluorescent Oxygen Photosensitizers

Uncatalyzed Hydroamination of Electrophilic Organometallic Alkynes: Fundamental, Theoretical, and Applied Aspects

Structure and Spectroscopic Properties of Gold(I) Diselenophosph(in)ate Complexes: A Joint Experimental and Theoretical Study

Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation

Modeling Luminescence Spectrum of BaZrO 3 :Ti Including Vibronic Coupling from First Principles Calculations

Why is it so difficult to realize Dy 4+ in as‐synthesized BaZrO 3 ?

Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes

Why is it so difficult to realize Dy4+ in as‐synthesized BaZrO3?

An Ab Initio Perspective on the Key Defects of CsCu 5 Se 3 , a Possible Material for Optoelectronic Applications

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