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DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes.Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment.Nonempirical Double-Hybrid Functionals: An Effective Tool for Chemists.Importance of Orbital Optimization for Double-Hybrid Density Functionals: Application of the OO-PBE-QIDH Model for Closed- and Open-Shell Systems.Accurate calculation of transport properties for organic molecular semiconductors with spin-component scaled MP2 and modern density functional theory methods.Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.Systematic Improvement of Density Functionals through Parameter-Free Hybridization Schemes.Highlights on Anthocyanin Pigmentation and Copigmentation: A Matter of Flavonoid π-Stacking Complexation To Be Described by DFT-D.Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets.Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions.Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections.Molecular packing and charge transport parameters in crystalline organic semiconductors from first-principles calculations.Using circumacenes to improve organic electronics and molecular electronics: design clues.Modeling the dynamics of chromophores in conjugated polymers: the case of poly(2-methoxy-5-(2'-ethylhexyl)oxy 1,4-phenylene vinylene) (MEH-PPV).Determining the role of the underlying orbital-dependence of PBE0-DH and PBE-QIDH double-hybrid density functionals.Speed-Up of the Excited-State Benchmarking: Double-Hybrid Density Functionals as Test Cases.Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.Synthesis of axially substituted tetrapyrazinoporphyrazinato metal complexes for optical limiting and study of their photophysical properties.Regio- and stereocontrolled synthesis of oligostilbenoids: theoretical highlights at the supramolecular level.Theoretical rationalization of the singlet-triplet gap in OLEDs materials: impact of charge-transfer character.The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: H2 in Pt nanocontacts revisited.Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods.Intra- and intermolecular dispersion interactions in [N]cycloparaphenylenes: do they influence their structural and electronic properties?Quadratic integrand double-hybrid made spin-component-scaled.Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED MaterialsOligostilbenoids from the Heartwood ofN. Heimii: Role of Non-Covalent Association in their BiogenesisOptical properties of wine pigments: theoretical guidelines with new methodological perspectivesHighly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent moleculesThree-Dimensional Energy Transport in Highly Luminescent Host−Guest Crystals: A Quantitative Experimental and Theoretical StudyDesign of π-Conjugated Organic Materials for One-Dimensional Energy Transport in NanochannelsObtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methodsAb Initio Modeling of Donor–Acceptor Interactions and Charge-Transfer Excitations in Molecular Complexes: The Case of Terthiophene–TetracyanoquinodimethaneRange-Separated Double-Hybrid Functional from Nonempirical ConstraintsDiastereoselective Synthesis of C60/Steroid ConjugatesAssessment of recently developed multicoefficient strategies for the treatment of pi-conjugated moleculesAssessment of recently developed exchange-correlation functionals for the description of torsion potentials in pi-conjugated molecules
P50
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P50
description
hulumtues
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researcher
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wetenschapper
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հետազոտող
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name
Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
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Juan Carlos Sancho-García
@es
Juan Carlos Sancho-García
@nl
Juan Carlos Sancho-García
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prefLabel
Juan Carlos Sancho-García
@ast
Juan Carlos Sancho-García
@en
Juan Carlos Sancho-García
@es
Juan Carlos Sancho-García
@nl
Juan Carlos Sancho-García
@sl
P106
P1153
6701342859
P21
P31
P496
0000-0003-3867-1697