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Authors whose works are in public domain in at least one jurisdiction

List of works by Juan Carlos Sancho-García

Ab Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–Tetracyanoquinodimethane

scientific article published on 16 June 2011

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

scientific article published on March 2015

Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.

scientific article

Anchoring the Torsional Potential of Biphenyl at the ab Initio Level:  The Role of Basis Set versus Correlation Effects

scientific article published on 01 July 2005

Application of double-hybrid density functionals to charge transfer in N-substituted pentacenequinones ⬇️

scientific article published on 01 May 2012

Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds ⬇️

scientific article published on October 28, 2013

Assessing a new nonempirical density functional: difficulties in treating pi-conjugation effects

scientific article published on 01 March 2006

Assessment of double-hybrid energy functionals for pi-conjugated systems

scientific article published on 01 August 2009

Assessment of recently developed exchange-correlation functionals for the description of torsion potentials in pi-conjugated molecules

scientific article published on 01 August 2004

Assessment of recently developed multicoefficient strategies for the treatment of pi-conjugated molecules

scientific article published on 01 April 2005

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

scientific article published on 5 January 2016

Charge-transport properties of prototype molecular materials for organic electronics based on graphene nanoribbons

scientific article published on 23 February 2009

Combining two-body density correlation functionals with multiconfigurational wave functions using natural orbitals and occupation numbers

scientific article published on 01 September 2007

Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

scientific article published on 01 July 2018

Communication: double-hybrid functionals from adiabatic-connection: the QIDH model

scientific article published on 01 July 2014

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

scientific article published on 10 October 2018

Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence

scientific article published on 24 February 2020

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

scientific article published on 01 July 2015

Cover Image

scientific article published on 21 April 2021

DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

scientific article published on 30 May 2017

Design of π-Conjugated Organic Materials for One-Dimensional Energy Transport in Nanochannels

scientific article published in March 2005

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: periodic boundary conditions vs. molecular pairs

scientific article published on 01 February 2015

Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.

scientific article published on 10 April 2017

Diastereoselective Synthesis of C60/Steroid Conjugates

scientific article published on 31 January 2013

Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods

scientific article published in February 2015

Double-Hybrid Functionals and Tailored Basis Set: Fullerene (C60) Dimer and Isomers as Test Cases

scientific article published on 12 November 2019

Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.

scientific article published on September 2013

Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations

scientific article published on 27 December 2021

Exchange Rules for Diradical π-Conjugated Hydrocarbons

scientific article published on 12 August 2019

Highlights on Anthocyanin Pigmentation and Copigmentation: A Matter of Flavonoid π-Stacking Complexation To Be Described by DFT-D.

scientific article published on 21 May 2012

Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

scientific article published in Nature Communications

Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems

scientific article

Improved accuracy with medium cost computational methods for the evaluation of bond length alternation of increasingly long oligoacetylenes

scientific article published on 26 September 2007

Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?

scientific article published on 18 March 2015

Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.

scientific article published on 12 July 2013

Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!

scientific article published on 05 July 2022

Modeling the dynamics of chromophores in conjugated polymers: the case of poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylene vinylene) (MEH-PPV).

scientific article published in February 2009

Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.

scientific article published on 7 July 2010

Negative Singlet-Triplet Excitation Energy Gap in Triangle-Shaped Molecular Emitters for Efficient Triplet Harvesting

scientific article published on 05 January 2021

Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.

scientific article published on 5 August 2016

Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions

scientific article published on 24 July 2013

Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

scientific article published on 01 May 2013

Oligostilbenoids from the Heartwood ofN. Heimii: Role of Non-Covalent Association in their Biogenesis

article

On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: H2 in Pt nanocontacts revisited

scientific article published in July 2008

Optical properties of wine pigments: theoretical guidelines with new methodological perspectives

scientific article published in May 2015

Partnering dispersion corrections with modern parameter-free double-hybrid density functionals

scientific article published on 01 May 2017

Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

scientific article published on 28 October 2019

Quadratic integrand double-hybrid made spin-component-scaled.

scientific article

Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.

scientific article published on 7 January 2018

Range-Separated Double-Hybrid Functional from Nonempirical Constraints

scientific article published on 12 July 2018

Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

scientific article published on 01 June 2020

Range-separated hybrid density functionals made simple

scientific article published on 01 May 2019

Regio- and stereocontrolled synthesis of oligostilbenoids: theoretical highlights at the supramolecular level.

scientific article published on 26 February 2013

Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.

scientific article published on 4 October 2017

Stability of Hydrocarbons of the Polyhedrane Family: Convergence of ab Initio Calculations and Corresponding Assessment of DFT Main Approximations

scientific article published on 16 August 2011

Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment

scientific article published on 9 March 2016

Synthesis of axially substituted tetrapyrazinoporphyrazinato metal complexes for optical limiting and study of their photophysical properties.

scientific article published in March 2005

Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride

scientific article published on 8 November 2005

Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes

scientific article published on 28 August 2015

The diene isomerization energies dataset: A difficult test for double-hybrid density functionals?

scientific article published on 01 June 2015

The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

scientific article published on 26 February 2018

Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character

scientific article published in January 2015

Theoretical study of stability and charge-transport properties of coronene molecule and some of its halogenated derivatives: a path to ambipolar organic-based materials?

scientific article published on 01 October 2014

Three-Dimensional Energy Transport in Highly Luminescent Host−Guest Crystals: A Quantitative Experimental and Theoretical Study

scientific article published in July 2007

Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.

scientific article published on 26 October 2015

Using circumacenes to improve organic electronics and molecular electronics: design clues.

scientific article published on 26 October 2009

sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

scientific article published on 01 December 2019

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