Molecular Physics Research Topics

Research Area/ Research Interest: Molecular Physics

Research Paper Topics for Masters and Ph.D. Thesis and publication

  1. Molecular physics of persistent room temperature phosphorescence and long-lived triplet excitons
  2. Potential parameters and eigen spectra of improved Scarf II potential energy function for diatomic molecules
  3. Photoelectron spectroscopy in molecular physical chemistry
  4.  Prospects of quantum computing for molecular sciences
  5. Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices
  6. ϕ-Phosphorene sheets as adsorbing medium for dichloromethane and tetrachloroethylene molecules–a DFT outlook
  7. Connecting effect on the charge transport and nonlinear optical properties of heteronanotubes
  8. Combined crossed molecular beams and computational study on the N(2D) + HCCCN(X1Σ+) reaction and implications for extra-terrestrial environments
  9. From green to near-infrared emission of cyclometalated Iridium (III) complexes modified with flavonoids: a theoretical insight
  10. The Natural Charge–Natural Charge Flux–Overlap model: a modification of the charge-charge flux-overlap model through NPA charges
  11. On the choice of the effective diameter in the high-temperature expansion for the Lennard–Jones fluid
  12. Improvement the energy conversion efficiency of organic dye-based solar cells by pioneer solvents
  13.  Laser ionisation detection of O(3Pj) atoms in the VUV; application to photodissociation of O2
  14. Performance of Lambda functions in atomic Hartree-Fock calculations
  15. A compact electrostatic lens for velocity map imaging experiments
  16. Synthesis, single-crystal X-ray diffraction, NLO and DFT studies of centrosymmetric 4-amino-3,5-dimethyl-1H-pyrazolium citrate monohydrate salt
  17. Optical–optical double resonance process in free-jet supersonic expansion of van der Waals molecules: characteristics of the expansion, number of excited molecules …
  18. Structure–activity relations for antiepileptic drugs through omega polynomials and topological indices
  19. Coating all-boron B38 fullerene with Ca and Al atoms for enhancing CO2 capture: a DFT study
  20. Novel horizons of the conformationally-tautomeric transformations of the G· T base pairs: quantum-mechanical investigation
  21. Theoretical prediction of FNgM3–kHk (Ng = Ar, Kr, Xe, and Rn; M = Cu, Ag and Au; k = 0–2) molecules
  22. Stabilisation of Li (0)-Li (0) bond by normal and mesoionic carbenes and electride characteristics of the complexes
  23. Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters
  24. Bound-state properties, positron annihilation and hyperfine structure of the four-body positronium hydrides
  25.  Sarkas: a fast pure-python molecular dynamics suite for plasma physics
  26. Molecular dynamics modeling and simulation of water desalination through a double-walled carbon nanotube with moiré pattern
  27. JRAF: A Julia Package for Computation of Relativistic Molecular Auxiliary Functions
  28. Design of de Laval nozzles for gas-phase molecular studies in uniform supersonic flow
  29. Interfacial Engineering of TiO2/Ti3C2 MXene/Carbon Nitride Hybrids Boosting Charge Transfer for Efficient Photocatalytic Hydrogen Evolution
  30. Thermal Annealing and Doping Induced Tailoring of Phase and Upconversion Luminescence of NaYF4:Yb Er Microcrystals
  31.  The Information-Theoretic Treatment of Spinless Particles with the Assorted Diatomic Molecular Potential
  32. Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields
  33. Molecular polaritonics: Chemical dynamics under strong light–matter coupling
  34. Molecular Dynamics investigations of ionic conductance at the nanoscale: role of the water model and geometric parameters
  35. An ion trap source of cold atomic hydrogen via photodissociation of the BaH+ molecular ion
  36. Quantum control of molecules for fundamental physics
  37.  The Nobel Prizes 2019
  38. Mechanics prediction of 2D architectured cellular structures using transfer learning
  39.  Exploring molecular interactions in the condensed phase with full rotational resolution
  40. Cosmic rays in molecular clouds probed by H rovibrational lines — Perspectives for the James Webb Space Telescope
  41.  Gateway to Condensed Matter Physics and Molecular Biophysics: Concepts and Theoretical Perspectives
  42.  Effects of Nanocellulose on the Structure of Collagen: Insights from Molecular Dynamics Simulation and Umbrella Sampling
  43. Prediction of the Adsorption Properties of Liquid at Solid Surfaces with Molecular Scale Surface Roughness via Encoding-decoding Convolutional Neural Networks
  44. Critical point particle number fluctuations from molecular dynamics
  45. Final Technical Report-Grant Title: Dipolar molecule emulator of lattice gauge theories
  46. Development of the Quantum Inspired SIBFA Many-Body Polarizable Force Field: I. Enabling Condensed Phase Molecular Dynamics Simulations
  47. A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities
  48.  Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties
  49. Introduction to Molecular Neuroimaging Applications
  50. Dynamic molecular conformational change leading to energy transfer in F8-5% BSP copolymer revealed by single-molecule spectroscopy
  51. Scalable synthesis, characterization and testing of 3D architected gyroid graphene lattices from additively manufactured templates
  52. The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: An all-atom molecular dynamics simulation study
  53. Viscosity of nitrogen from ab initio direct molecular simulations
  54. Structure-Mechanics Statistical Learning Uncovers Mechanical Relay in Proteins
  55. The formation and growth model of a CO2 hydrate layer based on molecular dynamics
  56. The rheology of ultra-high molecular weight poly (ethylene oxide) dispersed in a low molecular weight carrier
  57. Review and perspective on the calculations of mechanical and functional properties of low-dimensional nanocomposites
  58. How Do Electron Donating Substituents Affect the Electronic Structure, Molecular Topology, Vibrational Properties and Intra-and Intermolecular Interactions of …
  59. Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution
  60. Designing molecular models by machine learning and experimental data
  61. Molecular architecture of the human caveolin-1 complex
  62. 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
  63.  Forging of nicotine for the effective management of diabetic wounds: A hybrid of scaffold hopping and molecular dynamics simulation approaches
  64. Study on simultaneous binding of resveratrol and curcumin to β-lactoglobulin: Multi-spectroscopic, molecular docking and molecular dynamics simulation approaches
  65.  Design and Numerical Modelling of Nanoplasmonic Structures at Near-Infrared for Telecom Applications
  66. Insights from an information thermodynamics analysis of a synthetic molecular motor
  67. Why qualitative papers get rejected by Annals of Tourism Research?
  68. … g-FACTOR IN NEODYMIUM MONOXIDE (NdO) COLAN LINTON, Centre for Lasers Atomic and Molecular Sciences (CLAMS) and Physics Department, Uni-versity of …
  69.  11 Molecular Radiotherapy
  70. Surface reaction dependence of molecular beam epitaxy grown aluminum on various orientations of β-Ga2O3
  71. Molecular Dynamic Simulation of Zigzag Silicon Carbide Nanoribbon
  72. Molecular dynamics simulations of Lithium Fluoride aqueous solutions: Effects of ion concentration on the structural and dynamical properties at T= 300 K
  73. … in Molecules and Clusters. The suggestion of collecting this series of articles came during the 9th European Workshop on Molecular Spectroscopy and Photon …
  74. Strengthening and weakening of methane hydrate by water vacancies
  75. Development and Feasibility Testing of a Web Based Self-Management Intervention for Nurses with Low Back Pain: A Mixed Method Study
  76. Coherent feedback cooling of a nanomechanical membrane with atomic spins
  77.  Energy transfer in gaseous mixtures for atmospheric and astrochemical modelling
  78. Path integral molecular dynamics simulations for Green’s function in a system of identical bosons
  79. A novel energy level detector for molecular semiconductors
  80. A theoretical perspective on molecular polaritonics
  81. Periodical Queries: Early American Magazine Writing in and out of the Charles Brockden Brown Canon
  82. Novel green phosphorene as a superior gas sensor for dissolved gas analysis in oil transformers: using DFT method
  83. NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics
  84.  X-ray multiphoton-induced Coulomb explosion images complex single molecules
  85. Simulating the molecular processes of living matter-what is missing from current models
  86. The Concept of Type in Hellerau Garden City
  87.  Impacts of inorganic salts ions on the polar components desorption efficiency from tight sandstone: A Molecular Dynamics Simulation and QCM-D study
  88. Molecular Plasmon Hybridizition in Olefin Chains
  89.  Sustainable Exploitation and Commercialization of Ultradense Nanobubbles: Reinventing Liquidity
  90. Isomerization of Hydrogen Cyanide and Hydrogen Isocyanide in a Cluster Environment: Quantum Chemical Study
  91. Investigating the Competing E2 and SN 2 Mechanisms for the Microsolvated HO−(H 2 O) n= 0-4+ CH 3 CH 2 Y reactions
  92. Molecular descriptors suggest stapling as a strategy for optimizing membrane permeability of cyclic peptides
  93. Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein
  94. Quantum dynamics in molecular systems: Theory and applications to intramolecular singlet fission
  95. Molecular dynamic simulations of plasticity and phase transition in Mg polycrystalline under shock compression
  96. Intrinsic Bond Energies: A real space point of view
  97. List of Faculty
  98. Design and characterization of surface molecular assemblies for the preparation of solar fuels
  99. Experimental verification of dissipation-time uncertainty relation
  100. Eshelby tensors and overall properties of nano-composites considering both interface stretching and bending effects
  101. Molecular modeling of the interface of an egg yolk protein-based emulsion
  102. Molecular Magnetic Quantum Materials: Connecting DFT calculations to experiments
  103. Green laser assisted gold-iron oxide nanocomposite production
  104.  TV and Cars
  105. Asymmetric Attosecond Photoionization in Molecular Shape Resonance
  106. Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment
  107. Rate constants and molecular recombination pathways of oxygen from quasi-classical trajectory simulations of the O3 system
  108. Oxidative evolution of Z/E-diaminotetraphenylethylene
  109. Plasma assisted molecular beam epitaxial growth of GaN with low growth rates and their properties
  110. Velocity Map Imaging at molecular ice surfaces
  111. Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
  112.  Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy
  113. Creating and controlling spin qubits through molecular engineering
  114. Future of Edge Computing for Real Time Devices in Internet of Things
  115. Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes
  116. Molecular simulations of oxide and silicate melts and glasses
  117. Toward a Comprehensive Understanding of Mode-Specific Dynamics of Polyatomic Reactions: A Full-Dimensional Quantum Dynamics Study of the H + NH3 …
  118. The Intrinsic Fragility of the Liquid-Vapour Interface: A Stress Network Perspective
  119. Local dynamical characteristics of a molecular aggregate under the action of the bichromatic electromagnetic field
  120. Shock trains in liquid jets and their effect on protein crystals and protein molecular structure
  121. Thermoelectric properties of two sided-closed single-walled boron nitride nanotubes (6, 3)
  122. The Effects of Orientation and Width of Space Between Buildings on Ventilation of High-Rise Areas
  123.  Molecular Dynamics Simulation on the Merging Movement of Nanodroplets on Materials Surface
  124. 3D and 4D computational imaging of molecular orientation with multiview polarized fluorescence microscopy
  125. Molecular dynamic simulation study of tribological mechanism of PI composites reinforced by CNTs with different orientations
  126. A Comprehensive Study on the Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene Nanoplatelets for Gas …
  127. Efficient computational implementation of polymer physics models to explore chromatin structure
  128. Spectroscopic and molecular docking approach of the interaction of vitamins with human serum transferrin
  129. Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
  130. A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations
  131.  Bound polaron formation in lithium niobate from ab initio molecular dynamics
  132. Photophysics in Zero‐Dimensional Potassium‐Doped Cesium Copper Chloride Cs3Cu2Cl5 Nanosheets and Its Application for High‐Performance Flexible X‐Ray …
  133. Molecular dynamics study of Cr doping on the crystal structure and surficial/interfacial properties of 2H-MoS2
  135. Determination of clay-water contact angle via molecular dynamics and deep-learning enhanced methods
  136. Study on Preparation of Fuel Oil from Three Kinds of Molecular Sieve Catalytic Cracking Waste Lubricating Oil
  137. Through the Eyes of Creators: Observing Artificial Molecular Motors
  138. Bimolecular Reactions on Sticky and Slippery Clusters: Electron-induced Reactions of Hydrogen Peroxide
  139.  Changes induced in a covalent bond confined in a structured cavity
  140.  Acid dissociation in microsolvated environments
  141. Influence of Relative Molecular Mass of SBS on Low-Temperature Performance of Modified Asphalt
  142. Revisiting the emission behavior of the characteristic line following electron-impact excitation of heliumlike ions
  143. Graphene oxide decorated spherical powder for Ni superalloy with high yield strength and ductility
  144. Photoluminescence and minority carrier lifetime of quinary GaInAsSbBi grown on GaSb by molecular beam epitaxy
  145. Thermal conductivity prediction of C/CaO packing bed with molecular dynamics corrected effective medium model
  146. Ultralight scalar dark matter detection with ZAIGA
  147. Exploiting non-orthogonality in quantum algorithms for calculations of molecular electronic states
  148. Corrigendum to ‘Understanding and modelling wear rates and mechanisms in fretting via the concept of rate-determining processes-Contact oxygenation, debris …
  149. Molecular Dynamics Simulations of Lattice Thermal Conductivity with Machine-Learning Anharmonic Interaction
  150. Study of the nnΛ State and Λ n Interaction at Jefferson Lab
  151. Effect of laser polarization on molecular emission from femtosecond LIBS
  152. High-frequency/High-field Electron Paramagnetic Resonance Investigations on Metal-Organic Molecular Compounds
  153.  Tailoring term truncations for electronic structure calculations using a linear combination of unitaries
  154. A Molecular View of Liquid-Liquid Phase Separation of Disordered Proteins
  155. Interlayer electron flow and field shielding in twisted trilayer graphene quantum dots
  156. Incorporating Nuclear Quantum Effects in Molecular Dynamics Simulations with Multicomponent Density Functional Theory
  157. Molecular Electron Videography of Heterogeneous Polymer Networks and Protein Transformation
  158. Resonant Scattering of Plane‐Wave and Twisted Photons at the Gamma Factory
  159. Molecular Cutting Machine: Katanin Microtubule Severing Enzyme
  160. Efficient Basis Sets for Core-Excited States Motivated by Slater’s Rules
  161.  Ab Initio Determination on Diffusion Coefficient and Viscosity of FeNi Fluid Under Earth’s Core Condition
  162. A molecular dynamics study of a cascade induced irradiation creep mechanism in pure copper
  163. 3, 5-difluoro-2, 4, 6-trinitroanisole: Promising melt-cast insensitive explosives instead of TNT
  164. Coordination of molecular hydrogen to alkali metal pentalenide complexes
  165. New opportunities for nuclear and atomic physics on the femto-to nanometer scale with ultra-high-intensity lasers
  166.  Manipulation of Rotational States With Varying Pulse Parameter: Achieving High Molecular Alignment and Orientation for CH3F
  167. Photon-phonon entanglement and frequency upconversion with molecular oscillators
  168. Molecular dynamics study of nanoscale droplets impacting on textured substrates of variable wettability
  169.  Davydov-Chaban Hamiltonian with deformation-dependent mass term for the Kratzer potential
  170. Quantum States of a Confined Hydrogen Atom Calculated in a Basis of Explicitly Correlated Gaussians
  171. Generalizations of the R-Matrix Method to the Treatment of the Interaction of Short Pulse Electromagnetic Radiation with Atoms
  172.  Ppb-level gas detection using on-beam quartz-enhanced photoacoustic spectroscopy based on a 28 kHz tuning fork
  173. Torsional vibrations of functionally graded restrained nanotubes
  174. Enhancing spin coherence in optically addressable molecular qubits through host-matrix engineering
  175. Synthesis, molecular docking, antimicrobial, antioxidant and anticonvulsant assessment of novel S and C-linker thiazole derivatives
  176. “KS-HEAT” part I: construction of a recipe targeting “semi-spectroscopic” accuracy
  177. Amyand David Buckingham 1930–2021
  178. Structural and Energetic Features of the Dimerization of SARS-CoV-2 Main Proteinase from Molecular Dynamic Simulations
  179. List of Faculties
  180. Chemically imaging nanostructures formed by the covalent assembly of molecular building blocks on a surface with ultrahigh vacuum tip-enhanced Raman …
  181. Efficient event-driven simulations of hard spheres
  182. Measurement of the hyperfine coupling constants and absolute energies of the , , and levels in atomic cesium
  183. Comprehensive study of the low-temperature oxidation chemistry by synchrotron photoionization mass spectrometry and gas chromatography
  184. Analytical Solution of the Schrödinger Equation for the Linear Combination of the Manning–Rosen and the Class of Yukawa Potentials
  185. Nonequilibrium molecular dynamics (NEMD) modeling of nanoscale hydrodynamics of clay‐water system at elevated temperature
  186. All-carbon multifunctional molecular spintronic device: A first-principles study
  187. Hydrofluorocarbons Nanoparticles for 19F MRI-Fluorescence Dual Imaging and Chemo-Photodynamic Therapy
  188. Lyotropic Liquid Crystal Phases of Phospholipids as Model Tools in Molecular Biophysics and Pharmacology
  189. Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin
  190. Quantification of the helical morphology of chiral Au nanorods
  191. Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor
  192.  … of N1 Neuraminidase of H5N1 Influenza Virus in Complex with Fluorinated Sialic Acid Analog Compounds—a Study by Molecular Docking and Molecular …
  193. Molecular simulations of proteins: From simplified physical interactions to complex biological phenomena
  194.  Scalable Constant pH Molecular Dynamics in GROMACS
  195. Mechanistic Insight into Ethanol Dehydration over SAPO-34 Zeolite by Solid-state NMR Spectroscopy
  196. Evidence for a High-Pressure Isostructural Transition in Nitrogen
  197. Using Atomic Charges to Model Molecular Polarization.
  198. Molecular understanding of acetylcholinesterase adsorption on functionalized carbon nanotubes for enzymatic biosensors
  199. FSATOOL 2.0: An integrated molecular dynamics simulation and trajectory data analysis program
  200. A molecular dynamics study of collisional heat transfer to nanoclusters in the gas phase
  201. Solid phase behavior of mixture systems based on tripalmitoyl glycerol and monounsaturated triacylglycerols forming a molecular compound
  202. A molecular beam-surface apparatus for quantum state-resolved adsorption studies
  203.  Theoretical studies on the two-photon absorption of II–VI semiconductor nano clusters
  204. Ab initio simulation of a dissociating nitrogen flow over a wedge
  205.  Nuclear Inst. and Methods in Physics Research, B
  206. tRecX—An environment for solving time-dependent Schrödinger-like problems
  207. Seeing the solvated electron in action: First-principles molecular dynamics of NO3− and N2O reduction
  208.  Introduction to Medical Physics
  209. Effect of unintentional nitrogen incorporation on n-type doping of β-Ga 2 O 3 grown by molecular beam epitaxy
  210. Spectroscopic Properties and Spin–Orbit Coupling of Electronic Excited States of GeCl+
  211. Solvation of the Boc-Val-Phe-nPr peptide characterized by VCD spectroscopy and DFT calculations
  212.  外电场下 4-溴苯酚的分子结构和解离特性
  213. Extended first-principles molecular dynamics model for high temperature simulations in the Abinit code: Application to warm dense aluminum
  214. Multi-fidelity prediction of molecular optical peaks with deep learning
  215.  Computing the Energy and Estrada Index of Different Molecular Structures
  216. Experimental control of quantum-mechanical entanglement in an attosecond pump-probe experiment
  217. Molecular growth from coal-based asphaltenes to spinnable pitch
  218. Molecular recombination dynamics of nitrogen from quasi-classical trajectory simulations of the N3 system
  219. Unraveling local structure of molten salt KF-KCl-KI via molecular dynamics simulation
  220. Thermal Energy Transfer Across Solid of (110) Crystal Plane in Contact with Ultra-thin Liquid Film
  221. Made to measure
  222. UV-induced dissociation of CH2BrI probed by intense femtosecond XUV pulses
  223. Molecular mechanisms of cardiac actomyosin transforming from rigor state to post-rigor state
  224.  New mechanisms of dislocation line-loop interactions in BCC-Fe explored by molecular dynamics method
  225.  Prognostic, diagnostic and therapeutic potential of endothelial progenitor cells for patients with ischaemic stroke: Hype or Hope
  226. Insights on asymmetric BTB-based molecular junctions: Effect of electrode coupling
  227. Graph neural networks accelerated molecular dynamics
  228. A Mesoscale Modeling of Wetting: Theory and Numerical Simulations
  229. An efficient method for producing 9Be+ ions using a 2+ 1 resonance-enhanced multiphoton ionization process
  230. Multiscale modelling of ion transport in porous electrodes
  231. Control of the Geometric Phase and Nonequivalence between Geometric-Phase Definitions in the Adiabatic Limit
  232. Biomedical techniques in cellular and molecular diagnostics: Journey so far and the way forward
  233. Simulating the nematic-isotropic phase transition of liquid crystal model via generalized replica-exchange method
  234. A Theoretical Perspective of the Structure and Thermodynamics of Secondary Organic Aerosols from Toluene: Molecular Hierarchical Synergistic Effects
  235. Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole
  236. Effect of topology on the statics and dynamics of a polymer chain at the fluid-fluid interface: a molecular dynamics simulation study
  237. Interaction of evaporated glycine and dipeptide derivatives of glycine with He2+ ions
  238. Adsorption behavior of CF4 and COF2 gas on the GaN monolayer doped with Pt catalytic: A first-principles study
  239. Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model
  240. On lattice confinement and hybrid fusion
  241. Chiral Light–Chiral Matter Interactions: an Optical Force Perspective
  242. Oscillator-strength ratio of two Fe XVII soft X-ray transitions essential for plasma diagnostics finally agrees with theory
  243.  Bridging pico-to-nanonewtons with a ratiometric force probe for monitoring nanoscale polymer physics before damage
  244. Rationalizing the Thermal Response of Dual‐Center Molecular Thermometers: The Example of an Eu/Tb Coordination Complex
  245. Molecular dynamics simulations of radiation damage in YBa2Cu3O7
  246. Quantitative predictions from molecular simulations using explicit or implicit interactions
  247. On the Molecular Picture and Interfacial Temperature Discontinuity On the Molecular Picture and Interfacial Temperature Discontinuity During Evaporation and …
  248. Dense Molecular Clouds in the Crab Supernova Remnant
  249. The molecular structure and curious motions in 1, 1-difluorosilacyclopent-3-ene and silacyclopent-3-ene as determined by microwave spectroscopy and quantum …
  250.  Vibrational Spectral Studies, Quantum Mechanical Properties, and Biological Activity Prediction and Inclusion Molecular Self-Assembly Formation of NN’ …
  251. On the delayed emission from laser produced aluminum plasma under argon environment
  252. Dual-element, two-dimensional atom array with continuous-mode operation
  253.  Molecular simulations and models of nanoscale biomaterials for applications in Gene therapy
  254. Melting line and thermodynamic properties of a supeionic compound SrCl2 by molecular dynamics simulation
  255. Cavitation nucleation in pure water using Molecular dynamics simulation
  256. Local and Nanoscale Methanol Mobility in Different H-FER Catalysts
  257. Bayesian optimization for chemical products and functional materials
  258. On spin-lattice relaxation of nuclear quadrupole resonance in polycrystalline solids
  259. A lower scaling four-component relativistic coupled cluster method based on natural spinors
  260. Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1, 3, 4-oxadiazole linked benzimidazoles as anticancer agents and …
  261.  Carbochlorination mechanism of low-grade titanium slag: Ab initio molecular dynamic simulation
  262. Machine learning models for predictive materials science from fundamental physics: An application to titanium and zirconium
  263. Detection of long-lived complexes in ultracold atom-molecule collisions
  264. Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystals in an External Electric Field
  265. Pharmacophore based virtual screening, molecular docking, molecular dynamics and MM-GBSA approach for identification of prospective SARS-CoV-2 inhibitor from …
  266. The creep behavior of semicrystalline carbon nanotube/polypropylene nanocomposite: A coarse-grained molecular study
  267. Role of void shape on shock responses of nanoporous metallic glasses via molecular dynamics simulation
  268. … to basal plane functionalization of graphene in enhancing polymer-graphene nanocomposite thermal conductivity-A combined molecular dynamics and Greens …
  269. Molecular Modeling for Corrosion Inhibitor Design
  270. Molecular dynamics study on the nanoscale repeated friction and wear mechanisms of TiC/Ni composites
  271. Molecular Permeation in Freestanding Bilayer Silica
  272. First principle molecular dynamics of hydroxyl radical induced oxidation of guanine and 2′-deoxyguanosine 5′-monophosphate in a cluster of water molecules
  273. Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study
  274. Employing Typicality in Optimal Control Theory
  275. Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study
  276. Camel back shaped Kirkwood-Buff Integrals
  277. Predicting spike protein NTD mutations of SARS-CoV-2 causing immune escape by molecular dynamics simulations

Research Topics Physics