相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Stereoselectivity and Rate Enhancement
Pascal Vermeeren et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Computational Screening of Lewis Acid Catalysts for the Ene Reaction between Maleic Anhydride and Polyisobutylene
Cristian A. Morales-Rivera et al.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH (2021)
How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide
Thomas Hansen et al.
JOURNAL OF ORGANIC CHEMISTRY (2021)
The Pauli Repulsion-Lowering Concept in Catalysis
Trevor A. Hamlin et al.
ACCOUNTS OF CHEMICAL RESEARCH (2021)
Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends across the Periodic Table
Pascal Vermeeren et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Catalysis by Bidentate Iodine(III)-Based Halogen Donors: Surpassing the Activity of Strong Lewis Acids
Susana Portela et al.
JOURNAL OF ORGANIC CHEMISTRY (2021)
Origin of asynchronicity in Diels-Alder reactions
Pascal Vermeeren et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)
Origins of Lewis acid acceleration in nickel-catalysed C-H, C-C and C-O bond cleavage
Han Gao et al.
CATALYSIS SCIENCE & TECHNOLOGY (2021)
Computational study of silver-catalyzed stereoselective hydroalkylation of alkynes: Pauli repulsion controlled Z/E selectivity
Lingfei Hu et al.
CHEMICAL COMMUNICATIONS (2021)
Chemical reactivity from an activation strain perspective
Pascal Vermeeren et al.
CHEMICAL COMMUNICATIONS (2021)
How Lewis Acids Catalyze Diels-Alder Reactions
Pascal Vermeeren et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
How Alkali Cations Catalyze Aromatic Diels-Alder Reactions
Pascal Vermeeren et al.
CHEMISTRY-AN ASIAN JOURNAL (2020)
Understanding chemical reactivity using the activation strain model
Pascal Vermeeren et al.
NATURE PROTOCOLS (2020)
Models for Understanding Divergent Reactivity in Lewis Acid-Catalyzed Transformations of Carbonyls and Olefins
Marc R. Becker et al.
ACS CATALYSIS (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Origin of rate enhancement and asynchronicity in iminium catalyzed Diels-Alder reactions
Pascal Vermeeren et al.
CHEMICAL SCIENCE (2020)
Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions
Trevor A. Hamlin et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2019)
How Dihalogens Catalyze Michael Addition Reactions
Trevor A. Hamlin et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
PyFrag 2019-Automating the Exploration and Analysis of Reaction Mechanisms
Xiaobo Sun et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2019)
Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
F. Matthias Bickelhaupt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Physical Meaning of Virtual Kohn-Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations
R. van Meer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting
Mirko Franchini et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Understanding the polar mechanism of the ene reaction. A DFT study
Luis R. Domingo et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2014)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite
Mirko Franchini et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Alder-ene reaction: Aromaticity and activation-strain analysis
Israel Fernandez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Theory of 1,3-dipolar cycloadditions: Distortion/interaction and frontier molecular orbital models
Daniel H. Ess et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Distortion/Interaction energy control of 1,3-dipolar cycloaddition reactivity
Daniel H. Ess et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Analytical second derivatives in the Amsterdam density functional package
SK Wolff
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Gaussian basis sets of quadruple zeta valence quality for atoms H-Kr
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Optimized slater-type basis sets for the elements 1-118
E Van Lenthe et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Theoretical studies on the diastereoselectivity in the Lewis acid catalyzed carbonyl - Ene reaction: A fundamental role of electrostatic interaction
M Yamanaka et al.
HELVETICA CHIMICA ACTA (2002)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)