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Modeling molecular interactions in water: From pairwise to many-body potential energy functions
GA Cisneros, KT Wikfeldt, L Ojamäe, J Lu… - Chemical …, 2016 - ACS Publications
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Surface processes on interstellar amorphous solid water: Adsorption, diffusion, tunneling reactions, and nuclear-spin conversion
T Hama, N Watanabe - Chemical reviews, 2013 - ACS Publications
Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …
Development of a “first principles” water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient
The development of a “first principles” water potential with flexible monomers (MB-pol) for
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
Predictions of the properties of water from first principles
R Bukowski, K Szalewicz, GC Groenenboom… - Science, 2007 - science.org
A force field for water has been developed entirely from first principles, without any fitting to
experimental data. It contains both pairwise and many-body interactions. This force field …
experimental data. It contains both pairwise and many-body interactions. This force field …
The water dimer I: Experimental characterization
A Mukhopadhyay, WTS Cole, RJ Saykally - Chemical Physics Letters, 2015 - Elsevier
As the archetype of water hydrogen bonding, the water dimer has been studied extensively
by both theory and experiment for nearly seven decades. In this article, we present a …
by both theory and experiment for nearly seven decades. In this article, we present a …
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases
E Palos, EF Bull-Vulpe, X Zhu, H Agnew… - Journal of Chemical …, 2024 - ACS Publications
Develo** a molecular-level understanding of the properties of water is central to
numerous scientific and technological applications. However, accurately modeling water …
numerous scientific and technological applications. However, accurately modeling water …
On the nature of hydrogen bonding in the H2S dimer
S Jäger, J Khatri, P Meyer, S Henkel… - Nature …, 2024 - nature.com
Hydrogen bonding is a central concept in chemistry and biochemistry, and so it continues to
attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison …
attract intense study. Here, we examine hydrogen bonding in the H2S dimer, in comparison …
Intermolecular interactions via perturbation theory: From diatoms to biomolecules
K Szalewicz, K Patkowski, B Jeziorski - Intermolecular Forces and Clusters …, 2005 - Springer
This article is devoted to the most recent, ie taking place within the last few years, theoretical
developments in the field of intermolecular interactions. The most important advancement …
developments in the field of intermolecular interactions. The most important advancement …
Changes of water hydrogen bond network with different externalities
L Zhao, K Ma, Z Yang - International journal of molecular sciences, 2015 - mdpi.com
It is crucial to uncover the mystery of water cluster and structural motif to have an insight into
the abundant anomalies bound to water. In this context, the analysis of influence factors is …
the abundant anomalies bound to water. In this context, the analysis of influence factors is …
Spectrum and infrared intensities of OH-stretching bands of water dimers
K Kuyanov-Prozument, MY Choi… - The Journal of chemical …, 2010 - pubs.aip.org
Water dimers have been assembled in He droplets and studied by infrared laser depletion
spectroscopy. All four OH stretching bands of the dimer have been identified in the spectral …
spectroscopy. All four OH stretching bands of the dimer have been identified in the spectral …