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Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
An integral-direct GOSTSHYP algorithm for the computation of high pressure effects on molecular and electronic structure
To simulate the effects of high pressure on molecular and electronic structure, methods
based on the polarizable continuum model have emerged as a serious contender to the …
based on the polarizable continuum model have emerged as a serious contender to the …
Hydrogen bonding in liquid ammonia
The nature of hydrogen bonding in condensed ammonia phases, liquid and crystalline
ammonia has been a topic of much investigation. Here, we use quantum molecular …
ammonia has been a topic of much investigation. Here, we use quantum molecular …
Using Conformational Sampling to Model Spectral and Structural Changes of Molecules at Elevated Pressures
Conformational sampling is nowadays a standard routine in computational chemistry. Within
this work, we present a method to perform conformational sampling for systems exposed to …
this work, we present a method to perform conformational sampling for systems exposed to …
On the importance of low-frequency modes in predicting pressure-induced phase transitions
The occurrence of ultra-low frequency oscillation mode as observed by means of periodic
DFT calculations at Γ point in a molecular crystal at ambient conditions can be a valuable …
DFT calculations at Γ point in a molecular crystal at ambient conditions can be a valuable …
Vibrational Dynamics and Phase Transitions of Hydrazine to 50 GPa
The high pressure behavior of hydrazine, N2H4, has been investigated to 50 GPa at room
temperature using infrared and Raman spectroscopy to explore pressure induced phase …
temperature using infrared and Raman spectroscopy to explore pressure induced phase …
A Journey with THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids
A Boziki, FN Mebenga, P Fernandes… - arxiv preprint arxiv …, 2024 - arxiv.org
Vibrational spectroscopy is an indispensable analytical tool that provides structural
fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS …
fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS …
Stability and phase transition investigation of olanzapine polymorphs
We use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and
MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy …
MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy …
Prediction of properties from first principles with quantitative accuracy: Six representative ice phases
High-pressure ice is an important part of the Earth's crust and an important research target
for the exploration of outer space. The significant changes of intermolecular distance in ice …
for the exploration of outer space. The significant changes of intermolecular distance in ice …
Ab initio phase transition prediction for ices XV/XIV/VIII at high pressures and low temperatures
Phase transitions of ices XIV, XV and XIV have not been confirmed by experiment or high-
precision theory due to the kinetic barriers. We use ab initio method to calculate the Gibbs …
precision theory due to the kinetic barriers. We use ab initio method to calculate the Gibbs …