Research Area/ Research Interest: Molecular Physics
Research Paper Topics for Masters and Ph.D. Thesis and publication
- Molecular physics of persistent room temperature phosphorescence and long-lived triplet excitons
- Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules
- Photoelectron spectroscopy in molecular physical chemistry
- Prospects of quantum computing for molecular sciences
- Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices
- ϕ-Phosphorene sheets as adsorbing medium for dichloromethane and tetrachloroethylene molecules–a DFT outlook
- Connecting effect on the charge transport and nonlinear optical properties of heteronanotubes
- Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments
- From green to near-infrared emission of cyclometalated Iridium (III) complexes modified with flavonoids: a theoretical insight
- The Natural Charge–Natural Charge Flux–Overlap model: a modification of the charge-charge flux-overlap model through NPA charges
- On the choice of the effective diameter in the high-temperature expansion for the Lennard–Jones fluid
- Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents
- Laser ionisation detection of O(3Pj) atoms in the VUV; application to photodissociation of O2
- Performance of Lambda functions in atomic Hartree-Fock calculations
- A compact electrostatic lens for velocity map imaging experiments
- Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt
- Optical–optical double resonance process in free-jet supersonic expansion of van der Waals molecules: characteristics of the expansion, number of excited molecules …
- Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices
- Coating all-boron B38 fullerene with Ca and Al atoms for enhancing CO2 capture: a DFT study
- Novel horizons of the conformationally-tautomeric transformations of the G· T base pairs: quantum-mechanical investigation
- Theoretical prediction of FNgM3–kHk (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules
- Stabilisation of Li (0)-Li (0) bond by normal and mesoionic carbenes and electride characteristics of the complexes
- Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters
- Bound-state properties, positron annihilation and hyperfine structure of the four-body positronium hydrides
- Sarkas: a fast pure-python molecular dynamics suite for plasma physics
- Molecular dynamics modeling and simulation of water desalination through a double-walled carbon nanotube with moiré pattern
- JRAF: A Julia Package for Computation of Relativistic Molecular Auxiliary Functions
- Design of de Laval nozzles for gas-phase molecular studies in uniform supersonic flow
- Interfacial Engineering of TiO2/Ti3C2 MXene/Carbon Nitride Hybrids Boosting Charge Transfer for Efficient Photocatalytic Hydrogen Evolution
- Thermal Annealing and Doping Induced Tailoring of Phase and Upconversion Luminescence of NaYF4:Yb Er Microcrystals
- The Information-Theoretic Treatment of Spinless Particles with the Assorted Diatomic Molecular Potential
- Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields
- Molecular polaritonics: Chemical dynamics under strong light–matter coupling
- Molecular Dynamics investigations of ionic conductance at the nanoscale: role of the water model and geometric parameters
- An ion trap source of cold atomic hydrogen via photodissociation of the BaH+ molecular ion
- Quantum control of molecules for fundamental physics
- The Nobel Prizes 2019
- Mechanics prediction of 2D architectured cellular structures using transfer learning
- Exploring molecular interactions in the condensed phase with full rotational resolution
- Cosmic rays in molecular clouds probed by H rovibrational lines — Perspectives for the James Webb Space Telescope
- Gateway to Condensed Matter Physics and Molecular Biophysics: Concepts and Theoretical Perspectives
- Effects of Nanocellulose on the Structure of Collagen: Insights from Molecular Dynamics Simulation and Umbrella Sampling
- Prediction of the Adsorption Properties of Liquid at Solid Surfaces with Molecular Scale Surface Roughness via Encoding-decoding Convolutional Neural Networks
- Critical point particle number fluctuations from molecular dynamics
- Final Technical Report-Grant Title: Dipolar molecule emulator of lattice gauge theories
- Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations
- A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities
- Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties
- Introduction to Molecular Neuroimaging Applications
- Dynamic molecular conformational change leading to energy transfer in F8-5% BSP copolymer revealed by single-molecule spectroscopy
- Scalable synthesis, characterization and testing of 3D architected gyroid graphene lattices from additively manufactured templates
- The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: An all-atom molecular dynamics simulation study
- Viscosity of nitrogen from ab initio direct molecular simulations
- Structure-Mechanics Statistical Learning Uncovers Mechanical Relay in Proteins
- The formation and growth model of a CO2 hydrate layer based on molecular dynamics
- The rheology of ultra-high molecular weight poly (ethylene oxide) dispersed in a low molecular weight carrier
- Review and perspective on the calculations of mechanical and functional properties of low-dimensional nanocomposites
- How Do Electron Donating Substituents Affect the Electronic Structure, Molecular Topology, Vibrational Properties and Intra-and Intermolecular Interactions of …
- Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution
- Designing molecular models by machine learning and experimental data
- Molecular architecture of the human caveolin-1 complex
- Solid-like to Liquid-like Behavior of Cu Diffusion in Superionic Cu2X (X= S, Se): An Inelastic Neutron Scattering and Ab-Initio Molecular Dynamics Investigation
- Forging of nicotine for the effective management of diabetic wounds: A hybrid of scaffold hopping and molecular dynamics simulation approaches
- Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches
- Design and Numerical Modelling of Nanoplasmonic Structures at Near-Infrared for Telecom Applications
- Insights from an information thermodynamics analysis of a synthetic molecular motor
- Why qualitative papers get rejected by Annals of Tourism Research?
- … g-FACTOR IN NEODYMIUM MONOXIDE (NdO) COLAN LINTON, Centre for Lasers Atomic and Molecular Sciences (CLAMS) and Physics Department, Uni-versity of …
- 11 Molecular Radiotherapy
- Surface reaction dependence of molecular beam epitaxy grown aluminum on various orientations of β-Ga2O3
- Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon
- Molecular dynamics simulations of Lithium Fluoride aqueous solutions: Effects of ion concentration on the structural and dynamical properties at T= 300 K
- … in Molecules and Clusters. The suggestion of collecting this series of articles came during the 9th European Workshop on Molecular Spectroscopy and Photon …
- Strengthening and weakening of methane hydrate by water vacancies
- Development and Feasibility Testing of a Web Based Self-Management Intervention for Nurses with Low Back Pain: A Mixed Method Study
- Coherent feedback cooling of a nanomechanical membrane with atomic spins
- Energy transfer in gaseous mixtures for atmospheric and astrochemical modelling
- Path integral molecular dynamics simulations for Green’s function in a system of identical bosons
- A novel energy level detector for molecular semiconductors
- A theoretical perspective on molecular polaritonics
- Periodical Queries: Early American Magazine Writing in and out of the Charles Brockden Brown Canon
- Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method
- NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics
- X-ray multiphoton-induced Coulomb explosion images complex single molecules
- Simulating the molecular processes of living matter-what is missing from current models
- The Concept of Type in Hellerau Garden City
- Impacts of inorganic salts ions on the polar components desorption efficiency from tight sandstone: A Molecular Dynamics Simulation and QCM-D study
- Molecular Plasmon Hybridizition in Olefin Chains
- Sustainable Exploitation and Commercialization of Ultradense Nanobubbles: Reinventing Liquidity
- Isomerization of Hydrogen Cyanide and Hydrogen Isocyanide in a Cluster Environment: Quantum Chemical Study
- Investigating the Competing E2 and SN 2 Mechanisms for the Microsolvated HO−(H 2 O) n= 0-4+ CH 3 CH 2 Y reactions
- Molecular descriptors suggest stapling as a strategy for optimizing membrane permeability of cyclic peptides
- Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein
- Quantum dynamics in molecular systems: Theory and applications to intramolecular singlet fission
- Molecular dynamic simulations of plasticity and phase transition in Mg polycrystalline under shock compression
- Intrinsic Bond Energies: A real space point of view
- List of Faculty
- Design and characterization of surface molecular assemblies for the preparation of solar fuels
- Experimental verification of dissipation-time uncertainty relation
- Eshelby tensors and overall properties of nano-composites considering both interface stretching and bending effects
- Molecular modeling of the interface of an egg yolk protein-based emulsion
- Molecular Magnetic Quantum Materials: Connecting DFT calculations to experiments
- Green laser assisted gold-iron oxide nanocomposite production
- TV and Cars
- Asymmetric Attosecond Photoionization in Molecular Shape Resonance
- Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment
- Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the O3 system
- Oxidative evolution of Z/E-diaminotetraphenylethylene
- Plasma assisted molecular beam epitaxial growth of GaN with low growth rates and their properties
- Velocity Map Imaging at molecular ice surfaces
- Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
- Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy
- Creating and controlling spin qubits through molecular engineering
- Future of Edge Computing for Real Time Devices in Internet of Things
- Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes
- Molecular simulations of oxide and silicate melts and glasses
- Toward a Comprehensive Understanding of Mode-Specific Dynamics of Polyatomic Reactions: A Full-Dimensional Quantum Dynamics Study of the H + NH3 …
- The Intrinsic Fragility of the Liquid-Vapour Interface: A Stress Network Perspective
- Local dynamical characteristics of a molecular aggregate under the action of the bichromatic electromagnetic field
- Shock trains in liquid jets and their effect on protein crystals and protein molecular structure
- Thermoelectric properties of two sided-closed single-walled boron nitride nanotubes (6, 3)
- The Effects of Orientation and Width of Space Between Buildings on Ventilation of High-Rise Areas
- Molecular Dynamics Simulation on the Merging Movement of Nanodroplets on Materials Surface
- 3D and 4D computational imaging of molecular orientation with multiview polarized fluorescence microscopy
- Molecular dynamic simulation study of tribological mechanism of PI composites reinforced by CNTs with different orientations
- A Comprehensive Study on the Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene Nanoplatelets for Gas …
- Efficient computational implementation of polymer physics models to explore chromatin structure
- Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin
- Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
- A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations
- Bound polaron formation in lithium niobate from ab initio molecular dynamics
- Photophysics in Zero‐Dimensional Potassium‐Doped Cesium Copper Chloride Cs3Cu2Cl5 Nanosheets and Its Application for High‐Performance Flexible X‐Ray …
- Molecular dynamics study of Cr doping on the crystal structure and surficial/interfacial properties of 2H-MoS2
- INTERNATIONAL SOCIETY FOR THEORETICAL CHEMICAL PHYSICS
- Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods
- Study on Preparation of Fuel Oil from Three Kinds of Molecular Sieve Catalytic Cracking Waste Lubricating Oil
- Through the Eyes of Creators: Observing Artificial Molecular Motors
- Bimolecular Reactions on Sticky and Slippery Clusters: Electron-induced Reactions of Hydrogen Peroxide
- Changes induced in a covalent bond confined in a structured cavity
- Acid dissociation in microsolvated environments
- Influence of Relative Molecular Mass of SBS on Low-Temperature Performance of Modified Asphalt
- Revisiting the emission behavior of the characteristic line following electron-impact excitation of heliumlike ions
- Graphene oxide decorated spherical powder for Ni superalloy with high yield strength and ductility
- Photoluminescence and minority carrier lifetime of quinary GaInAsSbBi grown on GaSb by molecular beam epitaxy
- Thermal conductivity prediction of C/CaO packing bed with molecular dynamics corrected effective medium model
- Ultralight scalar dark matter detection with ZAIGA
- Exploiting non-orthogonality in quantum algorithms for calculations of molecular electronic states
- Corrigendum to ‘Understanding and modelling wear rates and mechanisms in fretting via the concept of rate-determining processes-Contact oxygenation, debris …
- Molecular Dynamics Simulations of Lattice Thermal Conductivity with Machine-Learning Anharmonic Interaction
- Study of the nnΛ State and Λ n Interaction at Jefferson Lab
- Effect of laser polarization on molecular emission from femtosecond LIBS
- High-frequency/High-field Electron Paramagnetic Resonance Investigations on Metal-Organic Molecular Compounds
- Tailoring term truncations for electronic structure calculations using a linear combination of unitaries
- A Molecular View of Liquid-Liquid Phase Separation of Disordered Proteins
- Interlayer electron flow and field shielding in twisted trilayer graphene quantum dots
- Incorporating Nuclear Quantum Effects in Molecular Dynamics Simulations with Multicomponent Density Functional Theory
- Molecular Electron Videography of Heterogeneous Polymer Networks and Protein Transformation
- Resonant Scattering of Plane‐Wave and Twisted Photons at the Gamma Factory
- Molecular Cutting Machine: Katanin Microtubule Severing Enzyme
- Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules
- Ab Initio Determination on Diffusion Coefficient and Viscosity of FeNi Fluid Under Earth’s Core Condition
- A molecular dynamics study of a cascade induced irradiation creep mechanism in pure copper
- 3, 5-difluoro-2, 4, 6-trinitroanisole: Promising melt-cast insensitive explosives instead of TNT
- Coordination of molecular hydrogen to alkali metal pentalenide complexes
- New opportunities for nuclear and atomic physics on the femto-to nanometer scale with ultra-high-intensity lasers
- Manipulation of Rotational States With Varying Pulse Parameter: Achieving High Molecular Alignment and Orientation for CH3F
- Photon-phonon entanglement and frequency upconversion with molecular oscillators
- Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability
- Davydov-Chaban Hamiltonian with deformation-dependent mass term for the Kratzer potential
- Quantum States of a Confined Hydrogen Atom Calculated in a Basis of Explicitly Correlated Gaussians
- Generalizations of the R-Matrix Method to the Treatment of the Interaction of Short Pulse Electromagnetic Radiation with Atoms
- Ppb-level gas detection using on-beam quartz-enhanced photoacoustic spectroscopy based on a 28 kHz tuning fork
- Torsional vibrations of functionally graded restrained nanotubes
- Enhancing spin coherence in optically addressable molecular qubits through host-matrix engineering
- Synthesis, molecular docking, antimicrobial, antioxidant and anticonvulsant assessment of novel S and C-linker thiazole derivatives
- “KS-HEAT” part I: construction of a recipe targeting “semi-spectroscopic” accuracy
- Amyand David Buckingham 1930–2021
- Structural and Energetic Features of the Dimerization of SARS-CoV-2 Main Proteinase from Molecular Dynamic Simulations
- List of Faculties
- Chemically imaging nanostructures formed by the covalent assembly of molecular building blocks on a surface with ultrahigh vacuum tip-enhanced Raman …
- Efficient event-driven simulations of hard spheres
- Measurement of the hyperfine coupling constants and absolute energies of the , , and levels in atomic cesium
- Comprehensive study of the low-temperature oxidation chemistry by synchrotron photoionization mass spectrometry and gas chromatography
- Analytical Solution of the Schrödinger Equation for the Linear Combination of the Manning–Rosen and the Class of Yukawa Potentials
- Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay‐water system at elevated temperature
- All-carbon multifunctional molecular spintronic device: A first-principles study
- Hydrofluorocarbons Nanoparticles for 19F MRI-Fluorescence Dual Imaging and Chemo-Photodynamic Therapy
- Lyotropic Liquid Crystal Phases of Phospholipids as Model Tools in Molecular Biophysics and Pharmacology
- Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin
- Quantification of the helical morphology of chiral Au nanorods
- Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor
- … of N1 Neuraminidase of H5N1 Influenza Virus in Complex with Fluorinated Sialic Acid Analog Compounds—a Study by Molecular Docking and Molecular …
- Molecular simulations of proteins: From simplified physical interactions to complex biological phenomena
- Scalable Constant pH Molecular Dynamics in GROMACS
- Mechanistic Insight into Ethanol Dehydration over SAPO-34 Zeolite by Solid-state NMR Spectroscopy
- Evidence for a High-Pressure Isostructural Transition in Nitrogen
- Using Atomic Charges to Model Molecular Polarization.
- Molecular understanding of acetylcholinesterase adsorption on functionalized carbon nanotubes for enzymatic biosensors
- FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program
- A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase
- Solid phase behavior of mixture systems based on tripalmitoyl glycerol and monounsaturated triacylglycerols forming a molecular compound
- A molecular beam-surface apparatus for quantum state-resolved adsorption studies
- Theoretical studies on the two-photon absorption of II–VI semiconductor nano clusters
- Ab initio simulation of a dissociating nitrogen flow over a wedge
- Nuclear Inst. and Methods in Physics Research, B
- tRecX—An environment for solving time-dependent Schrödinger-like problems
- Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction
- Introduction to Medical Physics
- Effect of unintentional nitrogen incorporation on n-type doping of β-Ga 2 O 3 grown by molecular beam epitaxy
- Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl+
- Solvation of the Boc-Val-Phe-nPr peptide characterized by VCD spectroscopy and DFT calculations
- 外电场下 4-溴苯酚的分子结构和解离特性
- Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum
- Multi-fidelity prediction of molecular optical peaks with deep learning
- Computing the Energy and Estrada Index of Different Molecular Structures
- Experimental control of quantum-mechanical entanglement in an attosecond pump-probe experiment
- Molecular growth from coal-based asphaltenes to spinnable pitch
- Molecular recombination dynamics of nitrogen from quasi-classical trajectory simulations of the N3 system
- Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation
- Thermal Energy Transfer Across Solid of (110) Crystal Plane in Contact with Ultra-thin Liquid Film
- Made to measure
- UV-induced dissociation of CH2BrI probed by intense femtosecond XUV pulses
- Molecular mechanisms of cardiac actomyosin transforming from rigor state to post-rigor state
- New mechanisms of dislocation line-loop interactions in BCC-Fe explored by molecular dynamics method
- Prognostic, diagnostic and therapeutic potential of endothelial progenitor cells for patients with ischaemic stroke: Hype or Hope
- Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling
- Graph neural networks accelerated molecular dynamics
- A Mesoscale Modeling of Wetting: Theory and Numerical Simulations
- An efficient method for producing 9Be+ ions using a 2+ 1 resonance-enhanced multiphoton ionization process
- Multiscale modelling of ion transport in porous electrodes
- Control of the Geometric Phase and Nonequivalence between Geometric-Phase Definitions in the Adiabatic Limit
- Biomedical techniques in cellular and molecular diagnostics: Journey so far and the way forward
- Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method
- A Theoretical Perspective of the Structure and Thermodynamics of Secondary Organic Aerosols from Toluene: Molecular Hierarchical Synergistic Effects
- Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole
- Effect of topology on the statics and dynamics of a polymer chain at the fluid-fluid interface: a molecular dynamics simulation study
- Interaction of evaporated glycine and dipeptide derivatives of glycine with He2+ ions
- Adsorption behavior of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study
- Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model
- On lattice confinement and hybrid fusion
- Chiral Light–Chiral Matter Interactions: an Optical Force Perspective
- Oscillator-strength ratio of two Fe XVII soft X-ray transitions essential for plasma diagnostics finally agrees with theory
- Bridging pico-to-nanonewtons with a ratiometric force probe for monitoring nanoscale polymer physics before damage
- Rationalizing the Thermal Response of Dual‐Center Molecular Thermometers: The Example of an Eu/Tb Coordination Complex
- Molecular dynamics simulations of radiation damage in YBa2Cu3O7
- Quantitative predictions from molecular simulations using explicit or implicit interactions
- On the Molecular Picture and Interfacial Temperature Discontinuity On the Molecular Picture and Interfacial Temperature Discontinuity During Evaporation and …
- Dense Molecular Clouds in the Crab Supernova Remnant
- The molecular structure and curious motions in 1, 1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum …
- Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of NN’ …
- On the delayed emission from laser produced aluminum plasma under argon environment
- Dual-element, two-dimensional atom array with continuous-mode operation
- Molecular simulations and models of nanoscale biomaterials for applications in Gene therapy
- Melting line and thermodynamic properties of a supeionic compound SrCl2 by molecular dynamics simulation
- Cavitation nucleation in pure water using Molecular dynamics simulation
- Local and Nanoscale Methanol Mobility in Different H-FER Catalysts
- Bayesian optimization for chemical products and functional materials
- On spin-lattice relaxation of nuclear quadrupole resonance in polycrystalline solids
- A lower scaling four-component relativistic coupled cluster method based on natural spinors
- Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1, 3, 4-oxadiazole linked benzimidazoles as anticancer agents and …
- Carbochlorination mechanism of low-grade titanium slag: Ab initio molecular dynamic simulation
- Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium
- Detection of long-lived complexes in ultracold atom-molecule collisions
- Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystals in an External Electric Field
- Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from …
- The creep behavior of semicrystalline carbon nanotube/polypropylene nanocomposite: A coarse-grained molecular study
- Role of void shape on shock responses of nanoporous metallic glasses via molecular dynamics simulation
- … to basal plane functionalization of graphene in enhancing polymer-graphene nanocomposite thermal conductivity-A combined molecular dynamics and Greens …
- Molecular Modeling for Corrosion Inhibitor Design
- Molecular dynamics study on the nanoscale repeated friction and wear mechanisms of TiC/Ni composites
- Molecular Permeation in Freestanding Bilayer Silica
- First principle molecular dynamics of hydroxyl radical induced oxidation of guanine and 2′-deoxyguanosine 5′-monophosphate in a cluster of water molecules
- Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study
- Employing Typicality in Optimal Control Theory
- Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study
- Camel back shaped Kirkwood-Buff Integrals
- Predicting spike protein NTD mutations of SARS-CoV-2 causing immune escape by molecular dynamics simulations
Research Topics Physics
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