| scholarly article | Q13442814 |
| P50 | author | Lando P Wolters | Q46471647 |
| P2093 | author name string | F Matthias Bickelhaupt | |
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| Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models | Q46792442 | ||
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| Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist. | Q46984234 | ||
| Pauli repulsions exist only in the eye of the beholder | Q46984238 | ||
| Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N,O-ligands. | Q47714964 | ||
| Analysis of the palladium-catalyzed (aromatic)C-H bond metalation-deprotonation mechanism spanning the entire spectrum of arenes. | Q51480128 | ||
| Hypervalent silicon versus carbon: ball-in-a-box model. | Q51624318 | ||
| Interacting Quantum Atoms: A Correlated Energy Decomposition Scheme Based on the Quantum Theory of Atoms in Molecules. | Q51632182 | ||
| A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power. | Q51946731 | ||
| Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridges. | Q53090147 | ||
| Hydroxylation mechanism of methane and its derivatives over designed methane monooxygenase model with peroxo dizinc core. | Q53174610 | ||
| Nucleophilic substitution at silicon (SN2@Si) via a central reaction barrier. | Q53810327 | ||
| Dimers of N-heterocyclic carbene copper, silver, and gold halides: probing metallophilic interactions through electron density based concepts. | Q54438789 | ||
| Building Bridges Between Inorganic and Organic Chemistry(Nobel Lecture) | Q55951951 | ||
| The Conservation of Orbital Symmetry | Q56017000 | ||
| The Case for Steric Repulsion Causing the Staggered Conformation of Ethane | Q56432745 | ||
| Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes | Q56873821 | ||
| 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 | Q56880608 | ||
| Nucleophilic Substitution at Phosphorus Centers (SN2@P) | Q56880699 | ||
| Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers | Q56880705 | ||
| The origin of exo-stereoselectivity of norbornene in hetero Diels–Alder reactions | Q60459374 | ||
| Origins of the diastereoselectivity in hydrogen bonding directed Diels–Alder reactions of chiral dienes with achiral dienophiles: a computational study | Q60459449 | ||
| Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies | Q60475456 | ||
| Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe) | Q61857728 | ||
| Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding | Q61857737 | ||
| Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds? | Q61857748 | ||
| An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach | Q61857765 | ||
| On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of π delocalization, hyperconjugation, and ring strain | Q62071716 | ||
| Controlling the oxidative addition of aryl halides to Au(I) | Q62109490 | ||
| Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity | Q62109492 | ||
| New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility | Q62109493 | ||
| Type-I Dyotropic Reactions: Understanding Trends in Barriers | Q62109512 | ||
| Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F) | Q62109515 | ||
| Steric nature of the bite angle. A closer and a broader look | Q62109518 | ||
| Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions” | Q62109521 | ||
| The activation strain model of chemical reactivity | Q62109526 | ||
| Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence | Q62109536 | ||
| Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions | Q62109544 | ||
| Reaction Coordinates and the Transition-Vector Approximation to the IRC | Q62109546 | ||
| Catalytic Carbon−Halogen Bond Activation: Trends in Reactivity, Selectivity, and Solvation | Q62109552 | ||
| Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model | Q62109558 | ||
| Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects | Q62109564 | ||
| Activation of H−H, C−H, C−C and C−Cl Bonds by Pd and PdCl-. Understanding Anion Assistance in C−X Bond Activation | Q62109572 | ||
| The Steric Nature of the Bite Angle | Q62109604 | ||
| Hydroxylation catalysis by mononuclear and dinuclear iron oxo catalysts: a methane monooxygenase model system versus the Fenton reagent Fe(IV)O(H2O)5(2+) | Q83182956 | ||
| Origin of enantioselectivity in the propargylation of aromatic aldehydes catalyzed by helical N-oxides | Q83197784 | ||
| Designing metal-free catalysts by mimicking transition-metal pincer templates | Q83367705 | ||
| On the origin of regio- and stereoselectivity in singlet oxygen addition to enecarbamates | Q83421526 | ||
| Density functional studies on diimine chelated palladium complex catalyzed Suzuki-Miyaura cross-coupling reaction: the impact of Lewis base employed in transmetallation process | Q84182108 | ||
| A DFT comparison of the neutral and cationic Heck pathways | Q84522115 | ||
| Double group transfer reactions: role of activation strain and aromaticity in reaction barriers | Q84772676 | ||
| Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane | Q84945945 | ||
| The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energies | Q85196796 | ||
| Facile oxidative addition of aryl iodides to gold(I) by ligand design: bending turns on reactivity | Q85652445 | ||
| Covalency in resonance-assisted halogen bonds demonstrated with cooperativity in N-halo-guanine quartets | Q86086047 | ||
| Acid-catalyzed nucleophilic additions to carbonyl groups: is the accepted mechanism the rule or an exception? | Q86151452 | ||
| Unraveling polar Diels-Alder reactions with conceptual DFT analysis and the distortion/interaction model | Q86425343 | ||
| Are halogen bonded structures electrostatically driven? | Q86586486 | ||
| A Combined Charge and Energy Decomposition Scheme for Bond Analysis | Q86812287 | ||
| Mechanisms of syn-insertion of alkynes and allenes into gold-silicon bonds: a comprehensive experimental/theoretical study | Q87360448 | ||
| A DFT study: why do [Ni(P(R)(2)N(R')2)2]2+ complexes facilitate the electrocatalytic oxidation of formate? | Q87454421 | ||
| Combined activation strain model and energy decomposition analysis methods: a new way to understand pericyclic reactions | Q87460912 | ||
| P433 | issue | 4 | |
| P304 | page(s) | 324-343 | |
| P577 | publication date | 2015-05-18 | |
| P1433 | published in | Wiley Interdisciplinary Reviews: Computational Molecular Science | Q15708718 |
| P1476 | title | The activation strain model and molecular orbital theory | |
| P478 | volume | 5 |
| Q37490674 | 1,3-Dipolar Cycloaddition with Diazo Groups: Noncovalent Interactions Overwhelm Strain |
| Q30840160 | Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers |
| Q92769217 | Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses |
| Q48049293 | An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I). |
| Q39266241 | Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model |
| Q42915586 | Bioorthogonal Cycloadditions: Computational Analysis with the Distortion/Interaction Model and Predictions of Reactivities. |
| Q48167053 | Catalytic, Enantioselective, Intramolecular Sulfenofunctionalization of Alkenes with Phenols. |
| Q57801846 | Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions |
| Q58094046 | Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities |
| Q91695262 | Computational and NMR Studies on the Complexation of Lithium Ion to 8-Crown-4 |
| Q48060412 | Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries |
| Q28817848 | Decreasing Distortion Energies without Strain: Diazo-Selective 1,3-Dipolar Cycloadditions |
| Q39013222 | Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model. |
| Q48053039 | Deeper Insight into the Factors Controlling H2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs |
| Q60908020 | Effect of an α-Methyl Substituent on the Dienophile on Diels-Alder : Selectivity |
| Q64034375 | Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions |
| Q46471563 | Enhanced π-Back-Donation as a Way to Higher Coordination Numbers in d10 [M(NHC)n ] Complexes: A DFT Study. |
| Q28830463 | Evidence for a chemical clock in oscillatory formation of UiO-66 |
| Q48045306 | Exploring the relevance of thiophene rings as bridge unit in acceptor-bridge-donor dyes on self-aggregation and performance in DSSCs |
| Q59808542 | Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes |
| Q38385222 | Ferrocene Orientation Determined Intramolecular Interactions Using Energy Decomposition Analysis |
| Q41302083 | Fine-Tuning Strain and Electronic Activation of Strain-Promoted 1,3-Dipolar Cycloadditions with Endocyclic Sulfamates in SNO-OCTs |
| Q48245654 | Formation of a Trifluorophosphane Platinum(II) Complex by P-F Bond Activation of Phosphorus Pentafluoride with a Pt0 Complex |
| Q89507232 | How Alkali Cations Catalyze Aromatic Diels-Alder Reactions |
| Q64034370 | How Dihalogens Catalyze Michael Addition Reactions |
| Q45734428 | Influence of Endo- and Exocyclic Heteroatoms on Stabilities and 1,3-Dipolar Cycloaddition Reactivities of Mesoionic Azomethine Ylides and Imines |
| Q48043958 | Influence of the Transition-Metal Fragment on the Reactivity of Metallaanthracenes |
| Q63344408 | Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones |
| Q48238542 | Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects |
| Q38688523 | Liberation of H2 from (o-C6H4Me)3P-H(+) + (-)H-B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics. |
| Q38636770 | Macrocycles All Aflutter: Substitution at an Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones. |
| Q37578844 | Mechanism, reactivity, and regioselectivity in rhodium-catalyzed asymmetric ring-opening reactions of oxabicyclic alkenes: a DFT Investigation |
| Q46487990 | New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions. |
| Q55280700 | Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent. |
| Q49850291 | Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects. |
| Q47778581 | On Atoms-in-Molecules Energies from Kohn-Sham Calculations |
| Q90488789 | On the Nature of C(sp3)-C(sp2) Bond Formation in Nickel-Catalyzed Tertiary Radical Cross-Couplings: A Case Study of Ni/Photoredox Catalytic Cross-Coupling of Alkyl Radicals and Aryl Halides |
| Q64034378 | Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels–Alder Cycloadditions |
| Q48044821 | Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60. |
| Q48153467 | Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool for Designing d(10) MLn Catalysts. |
| Q62109481 | Silylene-Induced Reduction of [Mn2(CO)10]: Formation of a Five-Coordinate Silicon(IV) Complex with an O-Bound [(OC)4Mn=Mn(CO)4]2-Ligand |
| Q41707643 | Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions. |
| Q40618881 | Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; a Virulence Factor of Mycobacterium tuberculosis |
| Q63071077 | Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies |
| Q89669567 | The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen |
| Q91615928 | Through-Space Polar-π Interactions in 2,6-Diarylthiophenols |
| Q48270905 | Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S-Containing Isoxazolidines. |
| Q92564931 | Understanding chemical reactivity using the activation strain model |
| Q90706421 | Understanding the 1,3-Dipolar Cycloadditions of Allenes |
| Q48055286 | Understanding the Oxidative Addition of σ-Bonds to Group 13 Compounds. |
| Q48062026 | Understanding the Reactivity of Ion-Encapsulated Fullerenes. |
| Q48042113 | Understanding the Reactivity of Planar Polycyclic Aromatic Hydrocarbons: Towards the Graphene Limit. |
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