相关论文: VIBFREQ1295: A New Database for Vibrational Freque…

Quantum computing is an advanced area of computing that leverages the principles of quantum mechanics. Quantum computing holds the potential to revolutionize various fields by handling problems that are currently intractable for classical…

The hydrogen molecule has become a test ground for quantum electrodynamical calculations in molecules. Expanding beyond studies on stable hydrogenic species to the heavier radioactive tritium-bearing molecules, we report on a measurement of…

Vibrations of damaged bearings are manifested as modulations in the amplitude of the generated vibration signal, making envelope analysis an effective approach for discriminating between healthy and abnormal vibration patterns. Motivated by…

Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…

Very long baseline interferometry (VLBI) technique allows us to determine positions of thousands of radio sources using the absolute astrometry approach. I have investigated the impact of a selection of observing frequencies in a range from…

We present foreground-reduced CMB maps derived from the full Planck data set in both temperature and polarization. Compared to the corresponding Planck 2013 temperature sky maps, the total data volume is larger by a factor of 3.2 for…

Reasonable vibration reduction design is an important way to achieve low phase noise index of airborne frequency source output signal. Aiming at the problem of phase noise deterioration of an airborne frequency source under random…

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum…

We are pursuing a project to build a database of phase calibration sources suitable for Giant Metrewave Radio Telescope (GMRT). Here we present the first release of 45 low frequency calibration sources at 235 MHz and 610 MHz. These…

Several cosmological measurements have attained significant levels of maturity and accuracy over the last decade. Continuing this trend, future observations promise measurements of the statistics of the cosmic mass distribution at an…

Many modern nanofabrication and imaging techniques require an ultra-quiet environment to reach optimal resolution. Isolation from ambient vibrations is often achieved by placing the sensitive instrument atop a massive block that floats on…

The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

Accurate calculations of molecular crystals are crucial for drug design and crystal engineering. However, periodic high-level density functional calculations using hybrid functionals are often prohibitively expensive for relevant systems.…

Accurate prediction of protein active-site structures remains a central challenge in structural biology, particularly for short and flexible peptide fragments where conventional and simulation-based methods often fail. Here, we present a…

In this paper, we extend a method recently reported [Phys. Rev. E 87, 042921 (2012)] for the calculation of the eigestates of classically highly chaotic systems to cases of mixed dynamics, i.e. those presenting regular and irregular motions…

High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing…

Context. In asteroseismology the pulsation mode frequencies of a star are the fundamental data that are compared to theoretical predictions to determine a star's interior physics. Recent significant advances in the numerical, theoretical…

A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy within the constraints of molecular mechanics' (MM) limited functional forms, which offers high…