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Advances in non-equilibrium plasma kinetics: a theoretical and experimental review
Numerous applications have required the study of CO 2 plasmas since the 1960s, from CO 2
lasers to spacecraft heat shields. However, in recent years, intense research activities on the …
lasers to spacecraft heat shields. However, in recent years, intense research activities on the …
Exploring potential energy surfaces for chemical reactions: an overview of some practical methods
HB Schlegel - Journal of computational chemistry, 2003 - Wiley Online Library
Potential energy surfaces form a central concept in the application of electronic structure
methods to the study of molecular structures, properties, and reactivities. Recent advances …
methods to the study of molecular structures, properties, and reactivities. Recent advances …
ASN2 Reaction That Avoids Its Deep Potential Energy Minimum
L Sun, K Song, WL Hase - Science, 2002 - science.org
Chemical dynamics trajectory simulations were used to study the atomic-level mechanisms
of the OH−+ CH3F→ CH3OH+ F− SN2 nucleophilic substitution reaction. The reaction …
of the OH−+ CH3F→ CH3OH+ F− SN2 nucleophilic substitution reaction. The reaction …
Shape of multireference, equation-of-motion coupled-cluster, and density functional theory potential energy surfaces at a conical intersection
We report and characterize ground-state and excited-state potential energy profiles using a
variety of electronic structure methods along a loop lying on the branching plane associated …
variety of electronic structure methods along a loop lying on the branching plane associated …
Dynamics, transition states, and timing of bond formation in Diels–Alder reactions
The time-resolved mechanisms for eight Diels–Alder reactions have been studied by
quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6 …
quasiclassical trajectories at 298 K, with energies and derivatives computed by UB3LYP/6 …
[HTML][HTML] Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
Modeling dynamical effects in chemical reactions typically requires ab initio molecular
dynamics (AIMD) simulations due to the breakdown of transition state theory (TST). Reactive …
dynamics (AIMD) simulations due to the breakdown of transition state theory (TST). Reactive …
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
The permutation invariant polynomial-neural network (PIP-NN) method for constructing
highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to …
highly accurate potential energy surfaces (PESs) for gas phase molecules is extended to …
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4
A potential energy surface (PES) for high-energy collisions between nitrogen molecules is
useful for modeling chemical dynamics in shock waves and plasmas. In the present work …
useful for modeling chemical dynamics in shock waves and plasmas. In the present work …
Hydrogen atom collisions with a semiconductor efficiently promote electrons to the conduction band
K Krüger, Y Wang, S Tödter, F Debbeler… - Nature Chemistry, 2023 - nature.com
Abstract The Born–Oppenheimer approximation is the keystone of modern computational
chemistry and there is wide interest in understanding under what conditions it remains valid …
chemistry and there is wide interest in understanding under what conditions it remains valid …
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
The interface for VENUS and NWChem, and the resulting software package for direct
dynamics simulations are described. The coupling of the two codes is considered to be a …
dynamics simulations are described. The coupling of the two codes is considered to be a …