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TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Ab initio nonadiabatic quantum molecular dynamics
The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …
the framework defining the potential energy surfaces that are used for much of our pictorial …
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …
Photo-actuators via epitaxial growth of microcrystal arrays in polymer membranes
Photomechanical crystals composed of three-dimensionally ordered and densely packed
photochromes hold promise for high-performance photochemical actuators. However, bulk …
photochromes hold promise for high-performance photochemical actuators. However, bulk …
Direct observation of ultrafast hydrogen bond strengthening in liquid water
Water is one of the most important, yet least understood, liquids in nature. Many anomalous
properties of liquid water originate from its well-connected hydrogen bond network 1 …
properties of liquid water originate from its well-connected hydrogen bond network 1 …
The photochemical ring-opening of 1, 3-cyclohexadiene imaged by ultrafast electron diffraction
The ultrafast photoinduced ring-opening of 1, 3-cyclohexadiene constitutes a textbook
example of electrocyclic reactions in organic chemistry and a model for photobiological …
example of electrocyclic reactions in organic chemistry and a model for photobiological …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
A geometrical correction for the inter-and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …
The general atomic and molecular electronic structure system (gamess): Novel methods on novel architectures
The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …
performance codes that are able to take effective and efficient advantage of the most …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …