Works by Contreras‐García, Julia

Results: 33

Cover Feature: Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins (Chem. Eur. J. 6/2023).

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 6, p. 1, doi. 10.1002/chem.202300066

By:

Casademont‐Reig, Irene;
Woller, Tatiana;
García, Victor;
Contreras‐García, Julia;
Tiznado, William;
Torrent‐Sucarrat, Miquel;
Matito, Eduard;
Alonso, Mercedes

Publication type:

Article

Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 6, p. 1, doi. 10.1002/chem.202202264

By:

Casademont‐Reig, Irene;
Woller, Tatiana;
García, Victor;
Contreras‐García, Julia;
Tiznado, William;
Torrent‐Sucarrat, Miquel;
Matito, Eduard;
Alonso, Mercedes

Publication type:

Article

Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2483-5

By:

Banegas-Luna, Antonio J.;
Peña-García, Jorge;
Contreras-García, Julia;
Pérez-Sánchez, Horacio;
Cerón-Carrasco, José P.

Publication type:

Article

3‐Hydroxypyridinyl‐Substituted‐1,2,4‐Triazoles as New ESIPT Based Fluorescent Dyes: Synthesis and Structure–Fluorescence Properties Correlations.

Published in:

Advanced Optical Materials, 2023, v. 11, n. 14, p. 1, doi. 10.1002/adom.202300336

By:

Nina‐Diogo, Anthony;
Bertrand, Benoît;
Thorimbert, Serge;
Gontard, Geoffrey;
Nassem‐Kahn, Sehr;
Echeverri, Andrea;
Contreras‐García, Julia;
Allain, Clémence;
Lemercier, Gilles;
Luppi, Eleonora;
Botuha, Candice

Publication type:

Article

Interpretation of the reduced density gradient.

Published in:

Molecular Physics, 2016, v. 114, n. 7/8, p. 1406, doi. 10.1080/00268976.2015.1123777

By:

Boto, Roberto A.;
Contreras-García, Julia;
Tierny, Julien;
Piquemal, Jean-Philip

Publication type:

Article

Cover Picture: An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation (Angew. Chem. Int. Ed. 11/2024).

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 11, p. 1, doi. 10.1002/anie.202402860

By:

Joven‐Sancho, Daniel;
Echeverri, Andrea;
Saffon‐Merceron, Nathalie;
Contreras‐García, Julia;
Nebra, Noel

Publication type:

Article

An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation.

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 11, p. 1, doi. 10.1002/anie.202319412

By:

Joven‐Sancho, Daniel;
Echeverri, Andrea;
Saffon‐Merceron, Nathalie;
Contreras‐García, Julia;
Nebra, Noel

Publication type:

Article

Understanding Topological Insulators in Real Space.

Published in:

Molecules, 2021, v. 26, n. 10, p. 2965, doi. 10.3390/molecules26102965

By:

Martín Pendás, Angel;
Muñoz, Francisco;
Cardenas, Carlos;
Contreras-García, Julia;
Gatti, Carlo;
Kuznetsov, Maxim L.;
Cooper, David L.;
Kohout, Miroslav

Publication type:

Article

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions.

Published in:

Molecules, 2021, v. 26, n. 2, p. 513, doi. 10.3390/molecules26020513

By:

Munárriz, Julen;
Gallegos, Miguel;
Contreras-García, Julia;
Martín Pendás, Ángel;
Scheiner, Steve

Publication type:

Article

Quantum Effects Explain the Twist Angle in the Helical Structure of DNA.

Published in:

ChemPhysChem, 2024, v. 25, n. 19, p. 1, doi. 10.1002/cphc.202400372

By:

Jerbi, Jihène;
Fink, Reinhold F.;
Peña‐García, Jorge;
Arias‐Olivares, David;
Contreras‐García, Julia;
Cerón‐Carrasco, José P.

Publication type:

Article

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

Published in:

ChemPhysChem, 2018, v. 19, n. 6, p. 724, doi. 10.1002/cphc.201701325

By:

Lefebvre, Corentin;
Khartabil, Hassan;
Boisson, Jean‐Charles;
Contreras‐García, Julia;
Piquemal, Jean‐Philip;
Hénon, Eric

Publication type:

Article

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient.

Published in:

WIREs: Computational Molecular Science, 2021, v. 11, n. 2, p. 1, doi. 10.1002/wcms.1497

By:

Laplaza, Rubén;
Peccati, Francesca;
A. Boto, Roberto;
Quan, Chaoyu;
Carbone, Alessandra;
Piquemal, Jean‐Philip;
Maday, Yvon;
Contreras‐García, Julia

Publication type:

Article

Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2169-9

By:

Boto, Roberto;
Piquemal, Jean-Philip;
Contreras-García, Julia

Publication type:

Article

Microscopic analysis of AgCl polymorphism.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 6, p. 1, doi. 10.1007/s00214-017-2101-3

By:

Contreras-García, Julia;
Marqués, Miriam;
Recio, J.

Publication type:

Article

A benchmark for the non-covalent interaction (NCI) index or... is it really all in the geometry?

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1977-7

By:

Contreras-García, Julia;
Boto, Roberto A.;
Izquierdo-Ruiz, Fernando;
Reva, Igor;
Woller, Tatiana;
Alonso, Mercedes

Publication type:

Article

Orbital energies and nuclear forces in DFT: Interpretation and validation.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 5, p. 334, doi. 10.1002/jcc.26459

By:

Laplaza, Rubén;
Cárdenas, Carlos;
Chaquin, Patrick;
Contreras‐García, Julia;
Ayers, Paul W.

Publication type:

Article

Nine questions on energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003

By:

Andrés, Juan;
Ayers, Paul W.;
Boto, Roberto A.;
Carbó‐Dorca, Ramon;
Chermette, Henry;
Cioslowski, Jerzy;
Contreras‐García, Julia;
Cooper, David L.;
Frenking, Gernot;
Gatti, Carlo;
Heidar‐Zadeh, Farnaz;
Joubert, Laurent;
Martín Pendás, Ángel;
Matito, Eduard;
Mayer, István;
Misquitta, Alston J.;
Mo, Yirong;
Pilmé, Julien;
Popelier, Paul L. A.;
Rahm, Martin

Publication type:

Article

From ELF to Compressibility in Solids.

Published in:

International Journal of Molecular Sciences, 2015, v. 16, n. 4, p. 8151, doi. 10.3390/ijms16048151

By:

Contreras-García, Julia;
Marqués, Miriam;
Menéndez, José Manuel;
Recio, José Manuel

Publication type:

Article

Silver-Catalysed Enantioselective Addition of OH and NH Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 36, p. 11317, doi. 10.1002/chem.201200547

By:

Arbour, Jannine L.;
Rzepa, Henry S.;
Contreras-García, Julia;
Adrio, Luis A.;
Barreiro, Elena M.;
Hii, King Kuok (Mimi)

Publication type:

Article

Titelbild: An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation (Angew. Chem. 11/2024).

Published in:

Angewandte Chemie, 2024, v. 136, n. 11, p. 1, doi. 10.1002/ange.202402860

By:

Joven‐Sancho, Daniel;
Echeverri, Andrea;
Saffon‐Merceron, Nathalie;
Contreras‐García, Julia;
Nebra, Noel

Publication type:

Article

An Organocopper(III) Fluoride Triggering C−CF3 Bond Formation.

Published in:

Angewandte Chemie, 2024, v. 136, n. 11, p. 1, doi. 10.1002/ange.202319412

By:

Joven‐Sancho, Daniel;
Echeverri, Andrea;
Saffon‐Merceron, Nathalie;
Contreras‐García, Julia;
Nebra, Noel

Publication type:

Article

Cover Picture: Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials (Chem. Eur. J. 17/2014).

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 17, p. 4841, doi. 10.1002/chem.201490067

By:

Alonso, Mercedes;
Woller, Tatiana;
Martín ‐ Martínez, Francisco J.;
Contreras ‐ García, Julia;
Geerlings, Paul;
De Proft, Frank

Publication type:

Article

Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 17, p. 4931, doi. 10.1002/chem.201400107

By:

Alonso, Mercedes;
Woller, Tatiana;
Martín ‐ Martínez, Francisco J.;
Contreras ‐ García, Julia;
Geerlings, Paul;
De Proft, Frank

Publication type:

Article

Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials.

Published in:

2014

By:

Alonso, Mercedes;
Woller, Tatiana;
Martín ‐ Martínez, Francisco J.;
Contreras ‐ García, Julia;
Geerlings, Paul;
De Proft, Frank

Publication type:

Other

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 48, p. 15523, doi. 10.1002/chem.201201290

By:

Saleh, Gabriele;
Gatti, Carlo;
Lo Presti, Leonardo;
Contreras-García, Julia

Publication type:

Article

Valence‐Shell Electron‐Pair Repulsion Theory Revisited: An Explanation for Core Polarization.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 46, p. 10938, doi. 10.1002/chem.201902244

By:

Munárriz, Julen;
Calatayud, Mónica;
Contreras‐García, Julia

Publication type:

Article

Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 43, p. 1, doi. 10.1002/chem.201884361

By:

Genoni, Alessandro;
Bučinský, Lukas;
Claiser, Nicolas;
Contreras‐García, Julia;
Dittrich, Birger;
Dominiak, Paulina M.;
Espinosa, Enrique;
Gatti, Carlo;
Giannozzi, Paolo;
Gillet, Jean‐Michel;
Jayatilaka, Dylan;
Macchi, Piero;
Madsen, Anders Ø.;
Massa, Lou;
Matta, Chérif F.;
Merz, Jr., Kenneth M.;
Nakashima, Philip N. H.;
Ott, Holger;
Ryde, Ulf;
Schwarz, Karlheinz

Publication type:

Article

Quantum Crystallography: Current Developments and Future Perspectives.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 43, p. 10881, doi. 10.1002/chem.201705952

By:

Genoni, Alessandro;
Bučinský, Lukas;
Claiser, Nicolas;
Contreras‐García, Julia;
Dittrich, Birger;
Dominiak, Paulina M.;
Espinosa, Enrique;
Gatti, Carlo;
Giannozzi, Paolo;
Gillet, Jean‐Michel;
Jayatilaka, Dylan;
Macchi, Piero;
Madsen, Anders Ø.;
Massa, Lou;
Matta, Chérif F.;
Merz, Jr., Kenneth M.;
Nakashima, Philip N. H.;
Ott, Holger;
Ryde, Ulf;
Schwarz, Karlheinz

Publication type:

Article

Visualizing Correlation Regions: The Case of the Ammonia Crystal.

Published in:

Chemistry - Methods, 2022, v. 2, n. 2, p. 1, doi. 10.1002/cmtd.202100045

By:

Ramírez‐Palma, David;
Landeros‐Rivera, Bruno;
Genoni, Alessandro;
Cortés‐Guzmán, Fernando;
Contreras‐García, Julia

Publication type:

Article

Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles.

Published in:

Physica Status Solidi (B), 2022, v. 259, n. 8, p. 1, doi. 10.1002/pssb.202100377

By:

Maji, Rita;
Contreras-García, Julia;
Luppi, Eleonora;
Degoli, Elena

Publication type:

Article

The influence of refinement strategies on the wavefunctions derived from an experiment.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2021, v. 77, n. 5, p. 715, doi. 10.1107/S2052520621008258

By:

Landeros-Rivera, Bruno;
Contreras-García, Julia;
Dominiak, Paulina M.

Publication type:

Article

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2401-7

By:

Cerón-Carrasco, José P.;
Cerezo, Javier;
Requena, Alberto;
Zuñiga, José;
Contreras-García, Julia;
Chavan, Sonali;
Manrubia-Cobo, Miguel;
Pérez-Sánchez, Horacio

Publication type:

Article

Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence‐based structural bioinformatics and quantum mechanical calculations.

Published in:

Proteins, 2024, v. 92, n. 2, p. 302, doi. 10.1002/prot.26610

By:

Andrade‐Collantes, Ernesto;
Landeros‐Rivera, Bruno;
Sixto‐López, Yudibeth;
Bello‐Rios, Ciresthel;
Contreras‐García, Julia;
Tiznado, José Antonio Garzón;
Pedroza‐Torres, Abraham;
Camacho‐Pérez, Beni;
Montaño, Sarita

Publication type:

Article

Works by Contreras‐García, Julia

Cover Feature: Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins (Chem. Eur. J. 6/2023).

Quest for the Most Aromatic Pathway in Charged Expanded Porphyrins.

Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy.

3‐Hydroxypyridinyl‐Substituted‐1,2,4‐Triazoles as New ESIPT Based Fluorescent Dyes: Synthesis and Structure–Fluorescence Properties Correlations.

Interpretation of the reduced density gradient.

Cover Picture: An Organocopper(III) Fluoride Triggering C−CF<sub>3</sub> Bond Formation (Angew. Chem. Int. Ed. 11/2024).

An Organocopper(III) Fluoride Triggering C−CF<sub>3</sub> Bond Formation.

Understanding Topological Insulators in Real Space.

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions.

Quantum Effects Explain the Twist Angle in the Helical Structure of DNA.

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient.

Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds.

Microscopic analysis of AgCl polymorphism.

A benchmark for the non-covalent interaction (NCI) index or... is it really all in the geometry?

Orbital energies and nuclear forces in DFT: Interpretation and validation.

Nine questions on energy decomposition analysis.

From ELF to Compressibility in Solids.

Silver-Catalysed Enantioselective Addition of OH and NH Bonds to Allenes: A New Model for Stereoselectivity Based on Noncovalent Interactions.

Titelbild: An Organocopper(III) Fluoride Triggering C−CF<sub>3</sub> Bond Formation (Angew. Chem. 11/2024).

An Organocopper(III) Fluoride Triggering C−CF<sub>3</sub> Bond Formation.

Cover Picture: Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials (Chem. Eur. J. 17/2014).

Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials.

Understanding the Fundamental Role of π /π, σ /σ, and σ /π Dispersion Interactions in Shaping Carbon-Based Materials.

Revealing Non-covalent Interactions in Molecular Crystals through Their Experimental Electron Densities.

Valence‐Shell Electron‐Pair Repulsion Theory Revisited: An Explanation for Core Polarization.

Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives.

Quantum Crystallography: Current Developments and Future Perspectives.

Visualizing Correlation Regions: The Case of the Ammonia Crystal.

Effect of Strain on Interactions of Σ3{111} Silicon Grain Boundary with Oxygen Impurities from First Principles.

The influence of refinement strategies on the wavefunctions derived from an experiment.

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Molecular insight into endosulfan degradation by Ese protein from Arthrobacter: Evidence‐based structural bioinformatics and quantum mechanical calculations.