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
134.  INTERNATIONAL SOCIETY FOR THEORETICAL CHEMICAL PHYSICS
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

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