相关论文: Multipolar Force Fields for Amide-I Spectroscopy f…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
Vibrational energy transfer of the amide I mode of N-methylacetamide (NMA) is studied theoretically using the vibrational configuration interaction method. A quartic force field of NMA is constructed at the B3LYP/6-31G+(d) level of theory…
A simulation of an atomic force microscope operating in the constant amplitude dynamic mode is described. The implementation mimics the electronics of a real setup including a digital phase-locked loop (PLL). The PLL is not only used as a…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Intermodulation atomic force microscopy (ImAFM) is a mode of dynamic atomic force microscopy that probes the nonlinear tip-surface force by measurement of the mixing of multiple tones in a frequency comb. A high $Q$ cantilever resonance and…
Experimental data on electromagnetic fluctuations in DIII-D, made available by the Faraday-effect Radial Interferometer-Polarimeter (RIP) diagnostic, is examined in comparison with detailed gyrokinetic simulations using Gyrokinetic…
In small systems where relevant energies are comparable to thermal agitation, fluctuations are of the order of average values. In systems in thermodynamical equilibrium, the variance of these fluctuations can be related to the dissipation…
The mechanical properties of PC12 living cells have been studied at the nanoscale with a Force Feedback Microscope using two experimental approaches. Firstly, the local mechanical impedance of the cell membrane has been mapped…
We consider an oscillator model to describe qualitatively friction force for an atomic force mi-croscope (AFM) tip driven on a surface described by periodic potential. It is shown that average value of the friction force could be controlled…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
We study the driven translocation of a semi-flexible polymer through a nanopore by means of a modified version of the iso-flux tension propagation theory (IFTP), and extensive molecular dynamics (MD) simulations. We show that in contrast to…
The distance dependence and atomic-scale contrast observed in nominal contact potential difference (CPD) signals recorded by KPFM on surfaces of insulating and semiconducting samples, have stimulated theoretical attempts to explain such…
Globular proteins undergo thermal fluctuations in solution, while maintaining an overall well-defined folded structure. In particular, studies have shown that the core structure of globular proteins differs in small, but significant ways…
Tapping mode atomic force microscopy is a standard technique for inspection and analysis at the nanometer scale. The understanding of the non-linear dynamics of the system due to the tip sample interaction is an important prerequisite for a…
Harnessing the power of low-dimensional materials in thermal applications calls for a solid understanding of the anomalous thermal properties of such systems. We analyze thermal conduction in one-dimensional systems by determining the…
We analyze an effective model on a square lattice with two types of forward scattering interactions, which, respectively, drive ferromagnetism (FM) and electronic nematic order via a d-wave Pomeranchuk instability (dPI). The FM and dPI in…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, have been reported at (293-303.15) K for the N,N-dimethylacetamide (DMA) + CH$_3$CO(CH$_2$)$_{u-1}$CH$_3$ ($u$ = 1, 2, 3) systems, and at 298.15 K for the…
The study of single-crystal Raman spectra of a series of crystalline secondary amides (acetanilide, methacetin, phenacetine, orthorhombic and monoclinic polymorphs of paracetamol) as well as simple amides formanilide and benzanilide in the…
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform…
The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels of theory. The…