Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

Sampling reactive regions in phase space by following the minimum dynamic path

(2019) Oliver T. Unke et al.   JOURNAL OF CHEMICAL PHYSICS

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Dynamic Intermediates in the Radical Cation Diels–Alder Cycloaddition: Lifetime and Suprafacial Stereoselectivity

(2018) Jacqueline S. J. Tan et al.   ORGANIC LETTERS

Observation of different reactivities of para and ortho-water towards trapped diazenylium ions

(2018) Ardita Kilaj et al.   Nature Communications

The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

(2018) Debasish Koner et al.   JOURNAL OF CHEMICAL PHYSICS

Reactive molecular dynamics: From small molecules to proteins

(2018) Markus Meuwly   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction

(2018) Sebastian Brickel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

(2017) Otoniel Denis-Alpizar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multiscale Treatment for the Molecular Mechanism of a Diels–Alder Reaction in Solution: A QM/MM-MD Study

(2016) Jorge Soto-Delgado et al.   Journal of Chemical Theory and Computation

QM/QM′ Direct Molecular Dynamics of Water-Accelerated Diels–Alder Reaction

(2016) Fengjiao Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

(2016) Hongwei Song et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Revisiting the concept of the (a)synchronicity of diels-alder reactions based on the dynamics of quasiclassical trajectories

(2015) Miguel A. F. de Souza et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple

(2014) Hua Guo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

(2014) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Multisurface Adiabatic Reactive Molecular Dynamics

(2014) Tibor Nagy et al.   Journal of Chemical Theory and Computation

A Full-Dimensional Global Potential Energy Surface of H3O+(ã3A) for the OH+(X̃3Σ–) + H2(X̃1Σg+) → H(2S) + H2O+(X̃2B1) Reaction

(2014) Anyang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Representing potential energy surfaces by high-dimensional neural network potentials

(2014) J Behler   JOURNAL OF PHYSICS-CONDENSED MATTER

WHY DIELS-ALDER REACTIONS ARE NON-CONCERTED PROCESSES

(2014) LUIS R DOMINGO   JOURNAL OF THE CHILEAN CHEMICAL SOCIETY

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

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

The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+2] cycloaddition processes

(2013) Diana Yepes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the method-dependence of transition state asynchronicity in Diels–Alder reactions

(2013) Mats Linder et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Specific Chemical Reactivities of Spatially Separated 3-Aminophenol Conformers with Cold Ca + Ions

(2013) Yuan-Pin Chang et al.   SCIENCE

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Dynamics, transition states, and timing of bond formation in Diels-Alder reactions

(2012) K. Black et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Recrossing and Dynamic Matching Effects on Selectivity in a Diels-Alder Reaction

(2009) Zhihong Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the mechanism of polar Diels–Alder reactions

(2009) Luis R. Domingo et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Atomistic Simulation of Adiabatic Reactive Processes Based on Multi-State Potential Energy Surfaces

(2008) Jonas Danielsson et al.   Journal of Chemical Theory and Computation