Fa
  • Ph.D. (2004)

    chemistry

    , Tarbiat Modares University,

  • M.Sc. (1999)

    chemistry

    , University of Tehran, Iran

  • B.Sc. (1996)

    pure chemistry

    , University of Esfahan, Iran

  • Study of electronic and magnetic properties of two-dimensional nanostructures
  • Application of Solar Energy in Water Treatment and Electricity Production
  • Development of numerical solution methods of time-dependent Schrödinger equation, intense laser matter interaction, attophysics

    Mohsen Vafaee PhD of Physical Chemistry, Tarbiat Modares University, October 2004

    Contact

    Curriculum Vitae (CV)

    Iron-Nanoparticle-Loaded Nitrogen-Doped Carbon Nanotube/Carbon Sheet Composites Derived from MOF as Electrocatalysts for an Oxygen Reduction Reaction

    Maryam Jafari, Hussein Gharibi, Mohammad Javad Parnian, Mokhtar Nasrollahpour, Mohsen Vafaee
    Journal PaperACS Applied Nano Materials , Volume 4 , Issue 1, 2021 January 11, {Pages 459-477 }

    Abstract

    Exploring highly active, stable, and inexpensive electrocatalysts for the oxygen reduction reaction (ORR) is pivotal in developing high-performance energy conversion devices. Moreover, the production of catalysts containing transition metals with the appropriate nitrogen doping level is a potential approach to increase ORR catalytic efficiency, especially under acidic conditions. In this study, a hierarchical graphitic porous carbon-containing Fe and N was obtained via pyrolysis of a bimetal MOF (Fe/ZIF-8) composited with pyrrole. Further experimental and theoretical results confirmed that the synergistic effects between Fe-based nanoparticles and N-doping in the networks are likely form one of the main reasons for better ORR performance. U

    High‐order harmonic generation by static coherent states method in single‐electron atomic and molecular systems

    M Eidi, M Vafaee, H Koochaki Kelardeh, A Landsman
    Journal Paper , , {Pages }

    Abstract

    Attosecond charge migration following oxygen K-shell ionization in DNA bases and base pairs

    F Khalili, M Vafaee, B Shokri
    Journal Paper , , {Pages }

    Abstract

    Investigation of Boron-Doped Graphdiyne as a Promising Anode Material for Sodium-Ion Batteries: A Computational Study

    Sobira Gharehzadeh Shirazi, Mokhtar Nasrollahpour, Mohsen Vafaee
    Journal PaperACS omega , Volume 5 , Issue 17, 2020 April 22, {Pages 10034-10041 }

    Abstract

    In this work, by density functional theory (DFT) calculations, sp–sp2-hybridized boron-doped graphdiyne (BGDY) nanosheets have been investigated as an anode material for sodium storage. The density of states (DOS) and band structure plots show that substituting a boron atom with a carbon atom in an 18-atom unit cell converts the semiconductor pristine graphdiyne (GDY) to metallic BGDY. Also, our calculations indicate that, due to the presence of boron atoms, the adsorption energy of BGDY is more than that of GDY. The diffusion energy barrier calculations show that the boron atom in BGDY creates a more suitable path with a low energy barrier for sodium movement. This parameter is important in the rate of charge/discharge process. On the ot

    Phosphorene and graphene flakes under the effect of external electric field as an anode material for high-performance lithium-ion batteries: A first-principles study

    S Javadian, SM Atashzar, H Gharibi, M Vafaee
    Journal PaperComputational Materials Science , Volume 165 , 2019 July 1, {Pages 144-153 }

    Abstract

    A new phenomenon, i.e. the improvement of the adsorption energy and the diffusion of Li ion in a phosphorene monolayer under the effect of perpendicular external electric field (EEF) was studied using M06-2X/6-31G(d,p) density functional theory (DFT) framework, and also outcomes were compared with the results obtained by using of graphene. Potential energy surface (PES) scanning and analysis of origin-dependency of charged molecular systems’ energy, were used to obtain intrinsic binding energy of the charged molecular compounds within the external electric field. Our calculations revealed that, increasing the strength of field from −0.02 to 0.032 a u, caused the adsorption energies of the Li ion in the phosphorene monolayer to be incr

    Static coherent states method for investigating high-order harmonic generation in single-electron molecular systems

    Mohammadreza Eidi, Mohsen Vafaee, Hamed Koochaki Kelardeh, Alexandra Landsman
    Journal PaperarXiv preprint arXiv:1910.03885 , 2019 October 9, {Pages }

    Abstract

    In this report, a novel methodology based on the static coherent states approach is introduced with the capability of calculating various strong-field laser-induced nonlinearities in full dimensional single-electron molecular systems; an emphasis is made on the high-order harmonic generation. To evaluate the functionality of this approach, we present a case study of the Hydrogen molecular ion\ih interacting with a few-cycle linearly polarized optical laser with trapezoidal waveform. We detected that the accuracy of the obtained harmonics is considerably enhanced by averaging the expectation value of the acceleration of the single electron over a set of identical random simulations. Subsequently, the presented approach demands a significantl

    Investigation of electron spin dynamic in the bichromatic Kapitza-Dirac effect via frequency ratio and amplitude of laser beams

    Asma Ebadati, Mohsen Vafaee, Babak Shokri
    Journal PaperPhysical Review A , Volume 100 , Issue 5, 2019 November 27, {Pages 052514 }

    Abstract

    We discuss electron diffraction from two standing waves with two different frequencies. The effects of increasing the frequency of the second laser beam and changing the laser amplitudes on the form and period of the Rabi oscillation are studied theoretically. The corresponding scattering probabilities for certain incident electron momenta are obtained by an analytical Rabi matrix and numerical solution of the Dirac equation. We show that at high intensities,≥ 10 20 W cm− 2, the process with an even number of photons involved in the Kapitza-Dirac effect can be used as a spin filter for free electrons. On the other hand, the process with an odd number photons and an electron with momentum along the laser polarization preserves the initia

    Static Coherent States Method: One-and Two-Electron Laser-Induced Systems with Classical Nuclear Dynamics

    Mohammadreza Eidi, Mohsen Vafaee, Alexandra Landsman
    Journal PaperApplied Sciences , Volume 8 , Issue 8, 2018 August , {Pages 1252 }

    Abstract

    In this report, we introduce the static coherent states (SCS) method for investigating quantum electron dynamics in a one-or two-electron laser-induced system. The SCS method solves the time-dependent Schr?dinger equation (TDSE) both in imaginary and real times on the basis of a static grid of coherent states (CSs). Moreover, we consider classical dynamics for the nuclei by solving their Newtonian equations of motion. By implementing classical nuclear dynamics, we compute the electronic-state potential energy curves of H 2+ in the absence and presence of an ultra-short intense laser field. We used this method to investigate charge migration in H 2+. In particular, we found that the charge migration time increased exponentially with inter-nu

    Four-Photon Kapitza-Dirac Effect as Electron Spin Filter

    Asma Ebadati, Mohsen Vafaee, Babak Shokri
    Journal PaperarXiv preprint arXiv:1803.02748 , 2018 March 7, {Pages }

    Abstract

    We theoretically demonstrate the feasibility of producing electron beam splitter using Kapitza-Dirac diffraction on bichromatic standing waves which are created by the fundamental frequency and the third harmonic. The relativistic electron in Bragg regime absorbs three photons with frequency of w and emits a photon with frequency of 3w, four-photon Kapitza-Dirac effect. In this four-photon Kapitza-Dirac effect distinct spin effects arise in different polarizations of the third harmonic laser beam. It is shown that the shape of Rabi oscillation between initial and scattered states is changed and finds two unequal peaks. In circular polarization for fundamental and third harmonic, despite Rabi oscillation, the spin down electron in 0.56 fs in

    Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of H: minima and oscillatory pattern

    Sajad Taghipour, Mohsen Vafaee
    Journal PaperarXiv preprint arXiv:1808.09553 , 2018 August 28, {Pages }

    Abstract

    We numerically solved the full-dimensional electronic time-dependent Schr\"{o} dinger equation for H with Born-Oppenheimer approximation under different sin -shaped and trapezoidal laser pulses at some different wavelengths, with 1 Wcm , 3 Wcm , and 6 Wcm intensity at 4.73 au and 7.0 au internuclear distances. Some structures such as complexity, minima, and oscillatory patterns appeared in the high-order harmonic generation (HHG) spectra are investigated in this work by considering the electron localization, electron nonadiabatic dynamics, spatially asymmetric of the HHG, and the Rabi frequency of the population of the ground and excited electronic states to better understand the origins of these structures in the HHG spectrum. We will c

    Ab initio study of sodium diffusion and adsorption on boron-doped graphyne as promising anode material in sodium-ion batteries

    Mokhtar Nasrollahpour, Mohsen Vafaee, Mohammad Reza Hosseini, Hossein Iravani
    Journal PaperPhysical Chemistry Chemical Physics , Volume 20 , Issue 47, 2018 January , {Pages 29889-29895 }

    Abstract

    The electronic properties, adsorption energies and energy barrier of sodium ion diffusion in B-doped graphyne (BGY) are studied by density functional theory (DFT) method. If some carbon atoms in pristine graphyne (GY) are substituted by boron atoms (one substitution per unit cell in this work), BGY is obtained which band structure and density of state (DOS) plots indicate a transition from a semiconductive state for GY to a metallic state for BGY. The calculated adsorption energy shows an improvement in the trigonal-like pore (T site) and hexagonal ring (H site) adsorption of BGY in compare to corresponding analog sites in GY. Comparing projected density of state (PDOS) plots before and after adsorption reveals charge transfer from sodium t

    Contribution of the pre-ionized H2 and the ionized H2+ subsystems to the HHG Spectra of H2 in intense laser fields

    Hossein Iravani, Hassan Sabzyan, Mohsen Vafaee, Behnaz Buzari
    Journal PaperJournal of Physics B: Atomic, Molecular and Optical Physics , Volume 51 , Issue 7, 2018 March 19, {Pages 074003 }

    Abstract

    Contributions of the pre-ionized H 2 (PI-H 2) and ionized subsystems of the two-electron H 2 system to its high-order harmonic generation in eight-cycle sin 2-like ultrafast intense laser pulses are calculated and analyzed based on the solution of the time-dependent Schr?dinger equation for the one-dimensional two-electronic H 2 system with fixed nuclei. The laser pulses have λ= 390 and 532 nm wavelengths and I= 1? 10 14, 5? 10 14, 1? 10 15 and 5? 10 15 W cm− 2 intensities. It is found that at the two lower intensities, the PI-H 2 subsystem dominantly produces the HHG spectra. However, at the two higher intensities, both PI-H 2 and ionized subsystems contribute comparably to the HHG spectra. In the subsystem, the symmetry of the popul

    Complementary version of fermion coupled coherent states method and gram–schmidt algorithm: Theory and applications for electronic states of and

    Mohammadreza Eidi, Mohsen Vafaee, Mitra Rooein
    Journal PaperJournal of computational chemistry , Volume 39 , Issue 11, 2018 April 30, {Pages 679-684 }

    Abstract

    In our previous report, we introduced a new version of Fermion coupled coherent states method (FCCS) which was especially suited for simulating the first symmetric spatial electronic state of two‐electron systems. In this manuscript, we report a complementary version for FCCS method to simulate both of the first symmetric and antisymmetric spatial electronic states of two‐electron systems. Moreover, the Gram–Schmidt orthogonalization process is employed to reach the excited states of the system. We apply this FCCS method and the original coupled coherent state method to simulate the energy of different electronic states of and , respectively. The results for the energy of computed electronic states of and show a pretty good con

    Simulation of Electronic Ground State of H+ t Using Optimized Coupled Coherent States Method

    N Morshedian, M Vafaee
    Journal Paper , Issue 8400641, 2018 January 1, {Pages 61-65 }

    Abstract

    The coupled coherent states method (CCS) has been optimized in order to remove the two complexities in the simulation of the ground state of electronic systems. These two complexities are the necessity of the energy restriction in the process of generating CS grid, and the essential refinement of the grid in each time-step. The optimized method which for the first time has been applied for simulation of the potential well of the ground state of one-electron systems such as 2 H+. The simulation results on the basis of a grid containing only 500 coherent states show a very good consistency with the exact curve. Implementing grids with more coherent states into the simulation would lead to a better consistency with the exact values.

    Four-photon Kapitza-Dirac effect as an electron spin filter

    A Ebadati, M Vafaee, B Shokri
    Journal Paper , , {Pages }

    Abstract

    Breakdown of odd-harmonic rule in the high harmonic generation spectra of the hydrogen molecular ion

    H Iravani, M Vafaee
    Journal PaperJournal of Physics: Conference Series , Volume 869 , Issue 1, 2017 July , {Pages 012004 }

    Abstract

    We numerically solve the fully-dimensional electronic time-dependent Schr?dinger equation for an molecular ion. The occurrence of electron localization is investigated to better understand the complex patterns appearing in the high-order harmonic generation (HHG) spectrum. Our studies show that changing trends of electronic acceleration are affected by electron localization at large enough internuclear distances. This effect leads to the complex patterns in the HHG spectrum.

    Understanding molecular harmonic emission at relatively long intense laser pulses: Beyond the Born-Oppenheimer approximation

    H Ahmadi, M Vafaee, A Maghari
    Journal PaperPhysical Review A , Volume 94 , Issue 3, 2016 September 16, {Pages 033415 }

    Abstract

    The underlying physics behind the molecular harmonic emission in relatively long sin 2-like laser pulses is investigated. We numerically solved the full-dimensional electronic time-dependent Schr?dinger equation beyond the Born-Oppenheimer approximation for simple molecular ion H 2+. The occurrence and the effect of electron localization, nonadiabatic redshift, and spatially asymmetric emission are evaluated to understand better complex patterns appearing in the high-order harmonic generation (HHG) spectrum. Results show that the complex patterns in the HHG spectrum originate mainly from a nonadiabatic response of the molecule to the rapidly changing laser field and also from a spatially asymmetric emission along the polarization direction.

    COMPUTATIONAL RELATIVISTIC QUANTUM DYNAMICS IN KAPITZADIRAC EFFECT

    ASMA EBADATI, MOHSEN VAFAEE, BABAK SHOKRI
    Journal Paper , Volume 19 , 2016 January , {Pages }

    Abstract

    A RELATIVISTIC DESCRIPTION OF THE KAPITZA-DIRAC EFFECT, WHICH REFERS TO ELECTRON SCATTERING AT STANDING LIGHT WAVES, IS STUDIED IN THE BRAGGREGIME WITH COUNTER PROPAGATING LINEARLY POLARIZED ELECTROMAGNETIC WAVES WITH THE SAME INTENSITY, WAVELENGTH. OUR RESULTS ARE BASED ON NUMERICAL SOLUTIONS OF THE TIME-DEPENDENT DIRAC EQUATIONIN MOMENTUMSPACE....

    Complicated high-order harmonic generation due to the falling edge of a trapezoidal laser pulse

    H Ahmadi, M Vafaee, A Maghari
    Journal PaperJournal of Physics B: Atomic, Molecular and Optical Physics , Volume 49 , Issue 3, 2016 January 21, {Pages 035602 }

    Abstract

    High-order harmonic generation (HHG) is investigated for and its isotopologues under seven and ten-cycle trapezoidal laser pulses at an 800 nm wavelength and I= 4? 10 14 W cm− 2 intensity. We numerically solved the full-dimensional electronic time-dependent Schr?dinger equation (TDSE) with and without the Born–Oppenheimer approximation (BO). We show that contribution to the HHG spectrum from the trailing edge of a trapezoidal laser pulse can result in a redshift and complexity in the total HHG spectrum. This effect can be removed by considering different laser pulse durations and nuclear motion that is not possible for sin 2 and Gaussian laser pulses. We have resolved the contributions to the redshift and other patterns in the HHG spec

    Identifying spatially asymmetric high-order harmonic emission in the falling edge of an intense laser pulse

    M Vafaee, H Ahmadi, A Maghari
    Journal PaperJournal of Physics B: Atomic, Molecular and Optical Physics , Volume 50 , Issue 2, 2016 December 29, {Pages 025601 }

    Abstract

    Two different induced effects of a laser falling edge on high-order harmonic generation (HHG) are resolved by numerically solving the full-dimensional electronic time-dependent Schr?dinger equation beyond the Born–Oppenheimer approximation. The harmonic spectrum of and isotopes are compared to see the effects of a four-cycle falling edge of a 800 nm, 15-cycle trapezoidal laser pulse of I= 3 W cm− 2 intensity on harmonic emission spectrum. The harmonic emission at the laser falling part is negligible for due to ionization suppression, but considerable for . The falling edge of the laser pulse induces two effects on the HHG in . The first well-known effect is non-adiabatic frequency redshift of generated odd-order harmonics. The second

    Current Teaching

    • Ph.D.

      Advanced Statistical Mechanics

    • Ph.D.

      -

    Teaching History

    • Ph.D.

      -

    • MS.c.

      Quantum Mechanics

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