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[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
Ab initio solution of the many-electron Schrödinger equation with deep neural networks
Given access to accurate solutions of the many-electron Schrödinger equation, nearly all
chemistry could be derived from first principles. Exact wave functions of interesting chemical …
chemistry could be derived from first principles. Exact wave functions of interesting chemical …
The MRCC program system: Accurate quantum chemistry from water to proteins
MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …
accurate electronic structure calculations. The suite has efficient implementations of both low …
ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set
A new composite density functional theory (DFT) method is presented. It is based on ωB97X-
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …
V as one of the best-performing density functionals for the GMTKN55 thermochemistry …
Connections between the accuracy of rotational constants and equilibrium molecular structures
Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
An experimental and modeling study on auto-ignition kinetics of ammonia/methanol mixtures at intermediate temperature and high pressure
A rapid compression machine (RCM) has been applied to measure the ignition delay times
of NH 3/CH 3 OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5 …
of NH 3/CH 3 OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5 …
Fault-tolerant quantum simulations of chemistry in first quantization
Quantum simulations of chemistry in first quantization offer some important advantages over
approaches in second quantization including faster convergence to the continuum limit and …
approaches in second quantization including faster convergence to the continuum limit and …
Low-depth quantum simulation of materials
Quantum simulation of the electronic structure problem is one of the most researched
applications of quantum computing. The majority of quantum algorithms for this problem …
applications of quantum computing. The majority of quantum algorithms for this problem …