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Results: 1856

Martí Gimferrer, Sergi Danés, Diego M. Andrada, Pedro Salvador
Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach
J. Chem. Theory Comput., 2023, 19, 3469–3485
DOI: 10.1021/acs.jctc.3c00143
OpenAccess: Link
Keywords: Chemical bonding, Method development, Real-space analysis

Pau Besalú-Sala, Fabien Bruneval, ÁngelJosé Pérez-Jiménez, JuanCarlos Sancho-García, Mauricio Rodríguez-Mayorga
RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties
J. Chem. Theory Comput., 2023, 19, 6062-6069
DOI: 10.1021/acs.jctc.3c00674
OpenAccess: –
Keywords: Computational chemistry, Method development, Nonlinear optical properties

Sergei F. Vyboishchikov
Predicting Solvation Free Energies Using Electronegativity-Equalization Atomic Charges and a Dense Neural Network: A Generalized-Born Approach
J. Chem. Theory Comput., 2023, 19, 8340-8350
DOI: 10.1021/acs.jctc.3c00858
OpenAccess: –
Keywords: Machine learning, Method development

Shiyi Yang, Xiang Yu, Yaxu Liu, Michele Tomasini, Lucia Caporaso, Albert Poater, Luigi Cavallo, CatherineS.J. Cazin, StevenP. Nolan, Michal Szostak
Suzuki–Miyaura Cross-Coupling of Amides by N–C Cleavage Mediated by Air-Stable, Well-Defined [Pd(NHC)(sulfide)Cl] Catalysts: Reaction Development, Scope, and Mechanism
J. Org. Chem., 2023, 88, 10858-10868
DOI: 10.1021/acs.joc.3c00912
OpenAccess: –
Keywords: Computational chemistry, Cross-coupling reactions, Homogeneous catalysis, Organometallics, Reaction mechanisms

Roger Monreal-Corona, Miquel Solà, Anna Pla-Quintana, Albert Poater
Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism
J. Org. Chem., 2023, 88, 4619–4626
DOI: 10.1021/acs.joc.3c00080
OpenAccess: –
Keywords: Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Sílvia Escayola, Nathalie Proos Vedin, Albert Poater, Henrik Ottosson, Miquel Solà
In the quest of Hückel‐Hückel and Hückel‐Baird double aromatic tropylium (tri)cation and anion derivatives
J. Phys. Chem., 2023, 36, e4447
DOI: 10.1002/poc.4447
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states

Abdulrahman Aldossary, Martí Gimferrer, Yuezhi Mao, Hongxia Hao, Akshaya K. Das, Pedro Salvador, Teresa Head-Gordon, Martin Head-Gordon
Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions
J. Phys. Chem. A, 2023, 127, 1760-1774
DOI: 10.1021/acs.jpca.2c08061
OpenAccess: Link
Keywords: Chemical bonding, Method development

Frederico F. Martins, Marcel Swart
Electronic properties and redox chemistry of N-confused metalloporphyrins
J. Porphyrins Phthalocyanines, 2023, [], A-J
DOI: 10.1142/S1088424623500918
OpenAccess: Link
Keywords: Excited states, High-valent metal complexes, Spectroscopy, Spin states

Guillem Casadevall, Cristina Duran, Sílvia Osuna
AlphaFold2 and Deep Learning for Elucidating Enzyme Conformational Flexibility and Its Application for Design
JACS Au, 2023, 3, 1554-1562
DOI: 10.1021/jacsau.3c00188
OpenAccess: Link
Keywords: Biocatalysis, Biomolecules and biomaterials, Enzyme design, Method development

Ramon Carbó-Dorca
Collatz Conjecture Redefinition on Prime Numbers
JAMP, 2023, 11, 147-157
DOI: 10.4236/jamp.2023.111011
OpenAccess: Link
Keywords: Molecular similarity