The activation strain model and molecular orbital theory

Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets

(2015) Lando P. Wolters et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Axially Chiral Imidodiphosphoric Acid Catalyst for Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction

(2014) Garima Jindal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

(2014) Abril C. Castro et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity

(2014) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility

(2014) Lando P. Wolters et al.   CHEMISTRY-A EUROPEAN JOURNAL

A DFT Study: Why Do [Ni(PR2NR′2)2]2+ Complexes Facilitate the Electrocatalytic Oxidation of Formate?

(2014) Liqin Xue et al.   INORGANIC CHEMISTRY

Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)

(2014) Israel Fernández et al.   Journal of Chemical Theory and Computation

Controlling the oxidative addition of aryl halides to Au(I)

(2014) Israel Fernández et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Facile Oxidative Addition of Aryl Iodides to Gold(I) by Ligand Design: Bending Turns on Reactivity

(2014) Maximilian Joost et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes

(2014) Yang Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanisms of syn-Insertion of Alkynes and Allenes into Gold–Silicon Bonds: A Comprehensive Experimental/Theoretical Study

(2014) Maximilian Joost et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Role of Aryne Distortions, Steric Effects, and Charges in Regioselectivities of Aryne Reactions

(2014) Jose M. Medina et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels–Alder Reactions of 1,2,4,5-Tetrazines

(2014) Fang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The origin of exo-stereoselectivity of norbornene in hetero Diels–Alder reactions

(2014) Sesil Agopcan Cinar et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Where does the water go? A computational study on the reactivity of a ruthenium(v) oxo complex (bpc)(bpy)RuVO

(2014) Ying Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain

(2014) Paola Nava et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2014) Israel Fernández   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

(2014) Lando P. Wolters et al.   ChemistryOpen

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

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

Diastereoselective Hydrogen-Transfer Reactions: An Experimental and DFT Study

(2013) François Godin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Origin of the Superior Performance of (Thio)Squaramides over (Thio)Ureas in Organocatalysis

(2013) Tongxiang Lu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Isomerization Energy Decomposition Analysis for Highly Ionic Systems: Case Study of Starlike E5Li7+Clusters

(2013) Maryel Contreras et al.   CHEMISTRY-A EUROPEAN JOURNAL

In Silico Design of Heteroaromatic Half-Sandwich RhICatalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

(2013) Laura Orian et al.   CHEMISTRY-A EUROPEAN JOURNAL

Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts

(2013) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanisms for the Reactions of Group 10 Transition Metal Complexes with Metal–Group 14 Element Bonds, Bbt(Br)E═M(PCy3)2 (E = C, Si, Ge, Sn, Pb; M = Pd and Pt)

(2013) Wei-Hung Liao et al.   INORGANIC CHEMISTRY

Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges

(2013) Otilia Mó et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Acid-Catalyzed Nucleophilic Additions to Carbonyl Groups: Is the Accepted Mechanism the Rule or an Exception?

(2013) Lino Reyes et al.   JOURNAL OF ORGANIC CHEMISTRY

Noyori Hydrogenation: Aromaticity, Synchronicity, and Activation Strain Analysis

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

Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding

(2013) Majid El-Hamdi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Are Halogen Bonded Structures Electrostatically Driven?

(2013) Anthony J. Stone   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unraveling polar Diels–Alder reactions with conceptual DFT analysis and the distortion/interaction model

(2013) Ariel M. Sarotti   ORGANIC & BIOMOLECULAR CHEMISTRY

Microwave-Assisted Efficient One-Pot Synthesis of 9-Phenyl-9,10-disilatriptycene and Its Bridgehead Functionalization

(2013) Takayoshi Kuribara et al.   ORGANOMETALLICS

Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

(2013) Majid El-Hamdi et al.   ORGANOMETALLICS

trans effect and trans influence: importance of metal mediated ligand–ligand repulsion

(2013) Balazs Pinter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reaction mechanism on the activation of ethane C–H and C–C bonds by a diplatinum cluster

(2013) Ting-Yong Ju et al.   THEORETICAL CHEMISTRY ACCOUNTS

Distortion-accelerated cycloadditions and strain-release-promoted cycloreversions in the organocatalytic carbonyl-olefin metathesis

(2013) Xin Hong et al.   Chemical Science

Computational study of carbon–hydrogen bond deprotonation by alkali metal superbases

(2013) Daniel B. Pardue et al.   Computational and Theoretical Chemistry

Nonlinear d10-ML2Transition-Metal Complexes

(2013) Lando P. Wolters et al.   ChemistryOpen

Theoretical Approach Towards the Understanding of Asymmetric Additions of Dialkylzinc to Enals and Iminals Catalysed by [2.2]Paracyclophane-Based N,O-Ligands

(2012) Adam Kubas et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison withD3h-C78and M3N@D3h-C78(M=Sc and Y) Reactivity

(2012) Marc Garcia-Borràs et al.   CHEMISTRY-A EUROPEAN JOURNAL

Type-I Dyotropic Reactions: Understanding Trends in Barriers

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

Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

(2012) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Origins of regioselectivity of the palladium-catalyzed (aromatic)CH bond metalation–deprotonation

(2012) Serge I. Gorelsky   COORDINATION CHEMISTRY REVIEWS

On the Origin of Regio- and Stereoselectivity in Singlet Oxygen Addition to Enecarbamates

(2012) Ramanan Rajeev et al.   JOURNAL OF ORGANIC CHEMISTRY

Differences between insertions of ethylene into metallocene and non-metallocene ethylene polymerization catalysts

(2012) Cheng-Gen Zhang et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Steric Effects Compete with Aryne Distortion To Control Regioselectivities of Nucleophilic Additions to 3-Silylarynes

(2012) Sarah M. Bronner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of Enantioselectivity in the Propargylation of Aromatic Aldehydes Catalyzed by Helical N-Oxides

(2012) Tongxiang Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydroxylation mechanism of methane and its derivatives over designed methane monooxygenase model with peroxo dizinc core

(2012) Cai-Qin Li et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina — A theoretical study

(2012) Song Qin et al.   SURFACE SCIENCE

Activation of C–H and C–C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism

(2012) Fang-Ming Li et al.   Computational and Theoretical Chemistry

Origins of reversing diastereoselectivity of α,β-dichloro-γ-butenolides and γ-butyrolactams in direct vinylogous aldol addition: a computational study

(2012) Md Abdul Shafeeuulla Khan et al.   RSC Advances

Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

(2012) Lando P. Wolters et al.   ChemistryOpen

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

Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates

(2011) Gang Lu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Density functional studies on diimine chelated palladium complex catalyzed Suzuki–Miyaura cross-coupling reaction: the impact of Lewis base employed in transmetallation process

(2011) Chia-Ming Weng et al.   DALTON TRANSACTIONS

A DFT comparison of the neutral and cationic Heck pathways

(2011) Carina Bäcktorp et al.   DALTON TRANSACTIONS

Steric nature of the bite angle. A closer and a broader look

(2011) Willem-Jan van Zeist et al.   DALTON TRANSACTIONS

Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent FeIVO(H2O)52+ 

(2011) G. Gopakumar et al.   INORGANIC CHEMISTRY

Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane

(2011) Hua-Qing Yang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach

(2011) Majid El-Hamdi et al.   JOURNAL OF ORGANIC CHEMISTRY

Analysis of the Palladium-Catalyzed (Aromatic)C–H Bond Metalation–Deprotonation Mechanism Spanning the Entire Spectrum of Arenes

(2011) Serge I. Gorelsky et al.   JOURNAL OF ORGANIC CHEMISTRY

Origins of the diastereoselectivity in hydrogen bonding directed Diels–Alder reactions of chiral dienes with achiral dienophiles: a computational study

(2011) Sesil Agopcan et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Symmetry-adapted perturbation theory of intermolecular forces

(2011) Krzysztof Szalewicz   Wiley Interdisciplinary Reviews-Computational Molecular Science

Energy decomposition analysis

(2011) Moritz von Hopffgarten et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”

(2010) Willem-Jan van Zeist et al.   CHEMISTRY-A EUROPEAN JOURNAL

On the nature of halogen bond – The Kohn–Sham molecular orbital approach

(2010) Marcin Palusiak   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Transition State Models for Probing Stereoinduction in Evans Chiral Auxiliary-Based Asymmetric Aldol Reactions

(2010) C. B. Shinisha et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions

(2010) Franziska Schoenebeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalyst selection based on intermediate stability measured by mass spectrometry

(2010) Jeroen Wassenaar et al.   Nature Chemistry

The activation strain model of chemical reactivity

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

Bond activation by group-11 transition-metal cations

(2009) G. Theodoor de Jong et al.   CANADIAN JOURNAL OF CHEMISTRY

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

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

The Steric Nature of the Bite Angle

(2009) Willem-Jan van Zeist et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study

(2009) Franziska Schoenebeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)

(2009) Willem-Jan van Zeist et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence

(2008) A. Patrícia Bento et al.   Chemistry-An Asian Journal

Reaction Coordinates and the Transition-Vector Approximation to the IRC

(2008) Willem-Jan van Zeist et al.   Journal of Chemical Theory and Computation

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

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

Origin of the SN2 Benzylic Effect

(2008) Boris Galabov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles

(2008) Laura Orian et al.   ORGANOMETALLICS

Bonding of Imidazol-2-ylidene Ligands in Nickel Complexes

(2008) Udo Radius et al.   ORGANOMETALLICS

Hypervalent Silicon versus Carbon: Ball-in-a-Box Model

(2007) Simon C. A. H. Pierrefixe et al.   CHEMISTRY-A EUROPEAN JOURNAL