Rubén Laplaza

发表

Proteasome vs Thioredoxin reductase competition as possible biological targets in antitumor mixed thiolate- dithiocarbamate gold(III) complexes

V. Polo, C. Gimeno, Inés Mármol, 2019 .

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds.

V. Polo, J. Contreras‐García, Rubén Laplaza, 2019, The journal of physical chemistry. A.

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

Matthew D. Wodrich, C. Corminboeuf, Shubhajit Das, 2022, Nature Protocols.

Dependence of hydrocarbon sigma CC bond strength on bond angles: the concepts of “inverted”, “direct” and “superdirect” bonds

P. Chaquin, F. Volatron, F. Fuster, 2021, Computational and Theoretical Chemistry.

The 'inverted Bonds' revisited. Analysis of 'in silico' models and of [1.1.1]Propellane using Orbital Forces.

P. Chaquin, F. Volatron, F. Fuster, 2020, Chemistry.

Orbital energies and nuclear forces in DFT: Interpretation and validation

P. Ayers, C. Cárdenas, P. Chaquin, 2020, J. Comput. Chem..

W196 and the β-Hairpin Motif Modulate the Redox Switch of Conformation and the Biomolecular Interaction Network of the Apoptosis-Inducing Factor

A. Velázquez‐Campoy, P. Ferreira, M. Medina, 2021, Oxidative medicine and cellular longevity.

Localizing electron density errors in density functional theory.

V. Polo, J. Contreras‐García, Rubén Laplaza, 2019, Physical chemistry chemical physics : PCCP.

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

C. Corminboeuf, Alberto Fabrizio, Simone Gallarati, 2022, Chemical science.

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

C. Corminboeuf, Shubhajit Das, J. T. Blaskovits, 2022, Angewandte Chemie.

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Matthew D. Wodrich, C. Corminboeuf, M. Wodrich, 2021, Chemical science.

A first step towards quantum energy potentials of electron pairs.

J. Contreras-Garcı́a, J. Munárriz, Á. Martín Pendás, 2019, Physical chemistry chemical physics : PCCP.

A bonding evolution theory study on the catalytic Noyori hydrogenation reaction

J. Munárriz, V. Polo, Rubén Laplaza, 2018, Molecular Physics.

Redox- and Ligand Binding-Dependent Conformational Ensembles in the Human Apoptosis-Inducing Factor Regulate Its Pro-Life and Cell Death Functions.

A. Velázquez‐Campoy, J. Sancho, P. Ferreira, 2019, Antioxidants & redox signaling.

Machine intelligence for chemical reaction space

Alain C. Vaucher, P. Schwaller, T. Laino, 2022, WIREs Computational Molecular Science.

NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions.

Y. Maday, A. Carbone, J. Contreras-Garcı́a, 2020, Journal of chemical theory and computation.

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

Alessandra Carbone, Jean-Philip Piquemal, Chaoyu Quan, 2020 .

Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

Francesca Peccati, Rub'en Laplaza, Julia Contreras-Garc'ia, 2018, The Journal of Physical Chemistry C.

Identification of Inhibitors Targeting Ferredoxin-NADP+ Reductase from the Xanthomonas citri subsp. citri Phytopathogenic Bacteria

J. Sancho, M. Medina, M. L. Tondo, 2017, Molecules.

Genetic Optimization of Homogeneous Catalysts

C. Corminboeuf, Simone Gallarati, Rubén Laplaza, 2022, Chemistry–Methods.

14 Visualizing non-covalent interactions with NCIPLOT

Francesca Peccati, J. Contreras‐García, Rubén Laplaza, 2021 .

Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses.

A. Genoni, J. Contreras‐García, Rubén Laplaza, 2023, Journal of chemical theory and computation.

Assessing the persistence of chalcogen bonds in solution with neural network potentials.

C. Corminboeuf, V. Jurásková, Frédéric Célerse, 2022, The Journal of chemical physics.

cell2mol: encoding chemistry to interpret crystallographic data

C. Corminboeuf, S. Vela, Rubén Laplaza, 2022, npj Computational Materials.

Proteasome versus Thioredoxin Reductase Competition as Possible Biological Targets in Antitumor Mixed Thiolate-Dithiocarbamate Gold(III) Complexes.

V. Polo, E. Cerrada, M. Gimeno, 2018, Inorganic chemistry.

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems.

Francesca Peccati, F. Fuster, J. Contreras‐García, 2023, Journal of Chemical Information and Modeling.

Reply to Comment on ‘Physics-based representations for machine learning properties of chemical reactions’

Matthew D. Wodrich, C. Corminboeuf, Rubén Laplaza, 2023, Machine Learning: Science and Technology.

EquiReact: An equivariant neural network for chemical reactions

Vignesh Ram Somnath, Puck van Gerwen, C. Corminboeuf, 2023, ArXiv.

A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target

Simone Gallarati, Rubén Laplaza, Puck van Gerwen, 2024, Chemical Science.

Genetic Algorithms for the Discovery of Homogeneous Catalysts.

C. Corminboeuf, Simone Gallarati, Rubén Laplaza, 2023, Chimia.