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A universal approach to solvation modeling
Continuum mean-field models that have been carefully designed to address the various
electrostatic and nonelectrostatic interactions that develop between a molecule and a …
electrostatic and nonelectrostatic interactions that develop between a molecule and a …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
An evaluation of harmonic vibrational frequency scale factors
Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …
Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and …
A systematic study of techniques for treating noncovalent interactions within the
computationally efficient density functional theory (DFT) framework is presented through …
computationally efficient density functional theory (DFT) framework is presented through …
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …
accuracy for main group chemistry. In the present article we make the functional form more …
Stable prenucleation mineral clusters are liquid-like ionic polymers
Calcium carbonate is an abundant substance that can be created in several mineral forms
by the reaction of dissolved carbon dioxide in water with calcium ions. Through …
by the reaction of dissolved carbon dioxide in water with calcium ions. Through …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
A hierarchy of homodesmotic reactions for thermochemistry
Chemical equations that balance bond types and atom hybridization to different degrees are
often used in computational thermochemistry, for example, to increase accuracy when lower …
often used in computational thermochemistry, for example, to increase accuracy when lower …