Search Results - "Pejov, Ljupco"

Probing Structural Perturbation in a Bent Molecular Crystal with Synchrotron Infrared Microspectroscopy and Periodic Density Functional Theory Calculations by Pejov, Ljupčo, Panda, Manas K, Moriwaki, Taro, Naumov, Panče

“…The range of unit cell orientations generated at the kink of a bent single crystal poses unsurmountable challenges with diffraction analysis and limits the…”
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Model for Photoinduced Bending of Slender Molecular Crystals by Nath, Naba K, Pejov, Ljupčo, Nichols, Shane M, Hu, Chunhua, Saleh, Na’il, Kahr, Bart, Naumov, Panče

“…The growing realization that photoinduced bending of slender photoreactive single crystals is surprisingly common has inspired researchers to control crystal…”
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From Mechanical Effects to Mechanochemistry: Softening and Depression of the Melting Point of Deformed Plastic Crystals by Ahmed, Ejaz, Karothu, Durga Prasad, Pejov, Ljupčo, Commins, Patrick, Hu, Qichi, Naumov, Panče

“…The melting of any pure crystalline material at constant pressure is one of its most fundamental properties, and it has been used to identify organic compounds…”
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Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells. Comparison of Simulation and Experiment by Tomlinson-Phillips, Jill, Davis, Joel, Ben-Amotz, Dor, Spångberg, Daniel, Pejov, Ljupčo, Hermansson, Kersti

“…Molecular dynamics and electric field strength simulations are performed in order to quantify the structural, dynamic, and vibrational properties of…”
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Theoretical and experimental study of the vibrational spectra of (para)symplesite and hörnesite by Makreski, Petre, Stefov, Stefan, Pejov, Ljupčo, Jovanovski, Gligor

“…[Display omitted] •The first experimental study of the vibrational spectra of symplesite is reported.•Theoretical IR spectra calculations are conducted.•The…”
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Crossroads of vibrational (infrared and Raman) spectroscopy and X-ray powder diffraction in identification and characterization of some minerals – advantages and limitations. A review by Makreski, Petre, Pejov, Ljupco, Jovanovski, Gligor

“…Many analytical methods have been successfully employed for the study of minerals, in particular, vibrational infrared (FTIR) and Raman spectroscopies and…”
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Vibrational spectra of the rare‐occurring complex hydrogen arsenate minerals pharmacolite, picropharmacolite, and vladimirite: Dominance of Raman over IR spectroscopy to discriminate arsenate and hydrogen arsenate units by Makreski, Petre, Todorov, Jovica, Makrievski, Vasil, Pejov, Ljupčo, Jovanovski, Gligor

“…This work represents the first complete experimental and theoretical study of the infrared (IR) spectra of pharmacolite, Ca(AsO3OH)·2H2O; vladimirite,…”
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Spectroscopic evidence for characteristic hydrogen bonding pattern in a system with pseudo-Jahn-Teller effect: the chromium(II) saccharinate hexahydrate by Pejov, Ljupčo, Jovanovski, Gligor, Najdoski, Metodija

“…A detailed Fourier-transform infrared spectroscopic study of protiated and series of deuterated analogues of chromium(II) saccharinate hexahydrate has been…”
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Quantum chemical study of p-toluenesulfonic acid, p-toluenesulfonate anion and the water–p-toluenesulfonic acid complex. Comparison with experimental spectroscopic data by Pejov, Ljupčo, Ristova, Mirjana, Šoptrajanov, Bojan

“…[Display omitted] ► B3LYP/6-31+G(d,p) vibrational analysis of p-toluenesulfonate anion was performed. ► Reinterpretation of the region of SO 3 stretching and…”
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Anharmonic Vibrational Frequency Shifts upon Interaction of Phenol(+) with the Open Shell Ligand O 2 . The Performance of DFT Methods versus MP2 by Kocevski, Vancho, Pejov, Ljupčo

“…Anharmonic vibrational frequency shifts of the phenol(+) O–H stretching mode upon complex formation with the open-shell ligand O 2 were computed at several DFT…”
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Tuning of the Dielectric Relaxation and Complex Susceptibility in a System of Polar Molecules: A Generalised Model Based on Rotational Diffusion with Resetting by Petreska, Irina, Pejov, Ljupco, Sandev, Trifce, Kocarev, Ljupco, Metzler, Ralf

“…The application of the fractional calculus in the mathematical modelling of relaxation processes in complex heterogeneous media has attracted a considerable…”
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Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: calculated first-shell anharmonic OH vibrations at 300 K by Pejov, Ljupčo, Spångberg, Daniel, Hermansson, Kersti

“…The anharmonic OH stretching vibrational frequencies, ν(OH), for the first-shell water molecules around the Li(+), Ca(2+), Mg(2+), and Al(3+) ions in dilute…”
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Solvation of fluoroform and fluoroform-dimethylether dimer in liquid krypton: a theoretical cryospectroscopic study by Kohls, Emilija, Mishev, Anastas, Pejov, Ljupčo

“…A hybrid, sequential statistical physics-quantum mechanical electronic-quantum mechanical nuclei approach has been applied to study the C-H stretching…”
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Minerals from Macedonia. XXIX. Experimental and theoretical study of the vibrational spectra of extremely rare Tl-sulfate mineral from Allchar – Dorallcharite by Makreski, Petre, Stefov, Stefan, Pejov, Ljupčo, Jovanovski, Gligor

“…The work represents continuation of the vibrational spectra interpretation and spectra-structure correlation carried out on the minerals originating from…”
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Effect of partial fluorination on the Lewis sites of microcrystalline γ-alumina studied by adsorption of pyridine as a probe molecule: A quantum chemical cluster model study by Nastova, Irena, Skapin, Tomaž, Pejov, Ljupčo

“…The influence of fluorination of microcrystalline γ-alumina on the acidity of Lewis sites was studied by quantum chemical cluster model approach. B3LYP and…”
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Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis by Koteska, Bojana, Mishev, Anastas, Pejov, Ljupco

“…Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density…”
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Tunneling of electrons via rotor–stator molecular interfaces: Combined ab initio and model study by Petreska, Irina, Ohanesjan, Vladimir, Pejov, Ljupčo, Kocarev, Ljupčo

“…Tunneling of electrons through rotor–stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular…”
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On the Origin of the Solid-State Thermochromism and Thermal Fatigue of Polycyclic Overcrowded Enes by Naumov, Panče, Ishizawa, Nobuo, Wang, Jun, Pejov, Ljupčo, Pumera, Martin, Lee, Sang Cheol

“…Aimed at unraveling the relative contribution of the folding, twisting and bending in the mechanism of the solid-state thermochromism of overcrowded polycyclic…”
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Using MD Snapshots in ab Initio and DFT Calculations:  OH Vibrations in the First Hydration Shell around Li+(aq) by Pejov, Ljupčo, Spångberg, Daniel, Hermansson, Kersti

“…The average OH stretching vibrational frequency for the water molecules in the first hydration shell around a Li+ ion in a dilute aqueous solution was…”
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A gradient-corrected density functional study of indole self-association through N-H…π hydrogen bonding by PEJOV, Ljupco

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