Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
Gibbs energy of complex formation–combining infrared spectroscopy and vibrational theory
Formation and growth of atmospheric aerosols are governed by the Gibbs energy of
complex formation (Δ G⦵). A number of hydrogen bound bimolecular complexes in the gas …
complex formation (Δ G⦵). A number of hydrogen bound bimolecular complexes in the gas …
Transfer learning to CCSD (T): Accurate anharmonic frequencies from machine learning models
S Kaser, ED Boittier, M Upadhyay… - Journal of Chemical …, 2021 - ACS Publications
The calculation of the anharmonic modes of small-to medium-sized molecules for assigning
experimentally measured frequencies to the corresponding type of molecular motions is …
experimentally measured frequencies to the corresponding type of molecular motions is …
Overtone spectroscopy of molecular complexes containing small polyatomic molecules
The literature on the high-resolution spectroscopic investigation of molecular complexes
containing small polyatomic species excited in their vibrational overtones is reviewed. They …
containing small polyatomic species excited in their vibrational overtones is reviewed. They …
Self-aggregation and microhydration mechanisms of monoethanolamine: Far-infrared identification of large-amplitude hydrogen bond libration
SH Yazdabadi, D Mihrin, KL Feilberg… - The Journal of Chemical …, 2024 - pubs.aip.org
The strong tendency for self-aggregation together with an intriguing mechanism for the
microhydration of monoethanolamine (MEA) have been explored by low-temperature far …
microhydration of monoethanolamine (MEA) have been explored by low-temperature far …
Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds
S Oswald, MA Suhm - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
An experimental benchmark data base on rotational constants, vibrational properties and
energy differences for weakly and more strongly hydrogen-bonded complexes and their …
energy differences for weakly and more strongly hydrogen-bonded complexes and their …
ANI-1ccx-gelu Universal Interatomic Potential and Its Fine-Tuning: Toward Accurate and Efficient Anharmonic Vibrational Frequencies
SF Alavi, Y Chen, YF Hou, F Ge, P Zheng… - The Journal of …, 2025 - ACS Publications
Calculating anharmonic vibrational modes of molecules for interpreting experimental
spectra is one of the most interesting challenges of contemporary computational chemistry …
spectra is one of the most interesting challenges of contemporary computational chemistry …
Mechanism and kinetics of the reaction of the Criegee intermediate CH 2 OO with acetic acid studied using a step-scan Fourier-transform IR spectrometer
B Behera, K Takahashi, YP Lee - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Acetic acid, CH3C (O) OH, plays an important role in the acidity of the troposphere. The
reactions of Criegee intermediates with CH3C (O) OH have been proposed to be a potential …
reactions of Criegee intermediates with CH3C (O) OH have been proposed to be a potential …
Dimerization of carboxylic acids: an equation of state approach
I Tsivintzelis, GM Kontogeorgis… - The Journal of Physical …, 2017 - ACS Publications
The association term of the nonrandom hydrogen bonding theory, which is an equation of
state model, is extended to describe the dimerization of carboxylic acids in binary mixtures …
state model, is extended to describe the dimerization of carboxylic acids in binary mixtures …
[HTML][HTML] Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy
The jet-cooled band positions of the C= O stretching vibrations in the three hetero dimers
composed of formic, acetic, and pivalic acid have been determined. Resonance patterns in …
composed of formic, acetic, and pivalic acid have been determined. Resonance patterns in …
Towards the Detection of Explosive Taggants: Microwave and Millimetre‐Wave Gas‐Phase Spectroscopies of 3‐Nitrotoluene
The monitoring of gas‐phase mononitrotoluenes is crucial for defence, civil security and
environmental interests because they are used as taggant for TNT detection and in the …
environmental interests because they are used as taggant for TNT detection and in the …