Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions

Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

(2013) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Origin of the “endo rule” in Diels-Alder reactions

(2013) Israel Fernández et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reactivity in Nucleophilic Vinylic Substitution (SNV):SNVπ versus SNVσ Mechanistic Dichotomy

(2013) Israel Fernández et al.   JOURNAL OF ORGANIC CHEMISTRY

Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis

(2013) Olalla Nieto Faza et al.   JOURNAL OF ORGANIC CHEMISTRY

Diels–Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis

(2013) Fang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substituent Effects on “Hyperconjugative” Aromaticity and Antiaromaticity in Planar Cyclopolyenes

(2013) Israel Fernández et al.   ORGANIC LETTERS

Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

(2013) Monika Parafiniuk et al.   ORGANOMETALLICS

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Computational insights on the mechanism of the catalytic hydrogenation with BINAP–diamine–Ru complexes: the role of base and origin of selectivity

(2012) Olalla Nieto Faza et al.   CHEMICAL COMMUNICATIONS

Type-I Dyotropic Reactions: Understanding Trends in Barriers

(2012) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Trapping intermediates and comparing relative reactivities: a DFT M06-2X study on Diels-Alder cycloadditions of butadiene to C60and C70

(2012) Xue-Fen Gao et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Neutral noble gas compounds exhibiting a Xe–Xe bond: structure, stability and bonding situation

(2012) Israel Fernández et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies

(2011) Robert S. Paton et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Aromaticity in Group 14 Homologues of the Cyclopropenylium Cation

(2011) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Remote Communication in a DNA-Based Nanoswitch

(2011) Célia Fonseca Guerra et al.   CHEMISTRY-A EUROPEAN JOURNAL

Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets

(2011) Célia Fonseca Guerra et al.   CHEMISTRY-A EUROPEAN JOURNAL

Alder-ene reaction: Aromaticity and activation-strain analysis

(2011) Israel Fernández et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Aromaticity and Activation Strain Analysis of [3 + 2] Cycloaddition Reactions between Group 14 Heteroallenes and Triple Bonds

(2011) Israel Fernández et al.   JOURNAL OF ORGANIC CHEMISTRY

Studying Double Group Transfer Reactions by Means of Computational Methods

(2010) Israel Fernandez et al.   CURRENT ORGANIC CHEMISTRY

Rate-Determining Factors in Nucleophilic Aromatic Substitution Reactions

(2010) Israel Fernández et al.   JOURNAL OF ORGANIC CHEMISTRY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Dyotropic Reactions: Mechanisms and Synthetic Applications†

(2009) Israel Fernández et al.   CHEMICAL REVIEWS

Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers

(2009) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Interplay between Steric and Electronic Effects in SN2 Reactions

(2009) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Molecular Alloys, Linking Organometallics with Intermetallic Hume−Rothery Phases: The Highly Coordinated Transition Metal Compounds [M(ZnR)n] (n≥ 8) Containing Organo−Zinc Ligands

(2009) Thomas Cadenbach et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Infrared–optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C–H⋯π interactions

(2009) Surajit Maity et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Twelve One-Electron Ligands Coordinating One Metal Center: Structure and Bonding of [Mo(ZnCH3)9(ZnCp*)3]

(2008) Thomas Cadenbach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

(2008) A. Patrícia Bento et al.   JOURNAL OF ORGANIC CHEMISTRY

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

(2008) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY