Search Results - "Pham, C. Huy"

Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Pyrazine Adsorption by Pham, C. Huy, Paesani, Francesco

“…The spin-crossover behavior of the {Fe­(pz)­[Pt­(CN)4]} metal–organic framework (MOF) upon pyrazine adsorption is investigated through hybrid Monte…”
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Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks by Pham, C. Huy, Paesani, Francesco

“…Computer simulations are carried out to characterize the variation of spin-crossover (SCO) behavior of the prototypical {Fe­(pz)­[Pt­(CN)4]} metal-organic…”
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Pore Breathing of Metal–Organic Frameworks by Environmental Transmission Electron Microscopy by Parent, Lucas R, Pham, C. Huy, Patterson, Joseph P, Denny, Michael S, Cohen, Seth M, Gianneschi, Nathan C, Paesani, Francesco

“…Metal–organic frameworks (MOFs) have emerged as a versatile platform for the rational design of multifunctional materials, combining large specific surface…”
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Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption by Pham, C. Huy, Cirera, Jordi, Paesani, Francesco

“…The rational design of multifunctional materials with properties that can be selectively controlled at the molecular level is key to the development and…”
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Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields by Goldman, Nir, Kweon, Kyoung E, Sadigh, Babak, Heo, Tae Wook, Lindsey, Rebecca K, Pham, C. Huy, Fried, Laurence E, Aradi, Bálint, Holliday, Kiel, Jeffries, Jason R, Wood, Brandon C

“…Density functional tight binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational…”
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Ultrafast direct electron transfer at organic semiconductor and metal interfaces by Xiang, Bo, Li, Yingmin, Pham, C Huy, Paesani, Francesco, Xiong, Wei

“…The ability to control direct electron transfer can facilitate the development of new molecular electronics, light-harvesting materials, and photocatalysis…”
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Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO2 by Goldman, Nir, Zepeda-Ruiz, Luis, Mullen, Ryan G., Lindsey, Rebecca K., Pham, C. Huy, Fried, Laurence E., Belof, Jonathan L.

“…We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO2 based on Density Functional…”
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Magnetic Kronig-Penney-type graphene superlattices: finite energy Dirac points with anisotropic velocity renormalization by Qui Le, V, Huy Pham, C, Lien Nguyen, V

“…We study the energy band structure of magnetic graphene superlattices with delta-function magnetic barriers and zero average magnetic field. The dispersion…”
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Magnesium-Induced Strain and Immobilized Radical Generation on the Boron Oxide Surface Enhances the Oxidation Rate of Boron Particles: A DFTB-MD Study by Biswas, Prithwish, Pham, C. Huy, Zachariah, Michael R.

“…Despite their high gravimetric and volumetric energy densities, boron (B) particles suffer from poor oxidative energy release rates as the boron oxide (B2O3)…”
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Many-Body Interactions in Ice by Pham, C. Huy, Reddy, Sandeep K, Chen, Karl, Knight, Chris, Paesani, Francesco

“…Many-body effects in ice are investigated through a systematic analysis of the lattice energies of several proton ordered and disordered phases, which are…”
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Molecularly Imprinted Stationary Phase Prepared by Reverse Micro-Emulsion Polymerization for Selective Recognition of Gatifloxacin in Aqueous Media by Zhang, Hui, Dramou, Pierre, He, Hua, Tan, Shuhua, Pham-Huy, Chuong, Pan, Hejian

“…A new stationary phase for selectively recognizing gatifloxacin in aqueous media based on molecularly imprinted microspheres (MIMs) has been prepared by…”
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Enhancing the Accuracy of Density Functional Tight Binding Models Through ChIMES Many-body Interaction Potentials by Goldman, Nir, Fried, Laurence E, Lindsey, Rebecca K, Pham, C. Huy, Dettori, R

“…Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and…”
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Semi-Automated Creation of Density Functional Tight Binding Models Through Leveraging Chebyshev Polynomial-based Force Fields by Goldman, Nir, Kweon, Kyoung Eun, Sadigh, Babak, Heo, Tae Wook, Lindsey, Rebecca K, Pham, C. Huy, Fried, Laurence E, Aradi, Bálint, Holliday, Kiel, Jeffries, Jason R, Wood, Brandon C

“…Density Functional Tight Binding (DFTB) is an attractive method for accelerated quantum simulations of condensed matter due to its enhanced computational…”
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Effect of Temperature on Enantiomer Separation of Oxzepam and Lorazepam by High-Performance Liquid Chromatography on a β-Cyclodextrin Derivatized Bonded Chiral Stationary Phase by He, Hua, Liu, Yang, Sun, Cheng, Wang, Xiaorong, Pham-Huy, Chuong

“…A reversed-phase high-performance liquid chromatography (HPLC) method with β-cyclodextrin (β-CD) derivatized as chiral stationary phase is used to directly…”
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Tunnelling through finite graphene superlattices: resonance splitting effect by Pham, C. Huy, Nguyen, V. Lien

“…J. Phys.: Condens. Matter 27 (2015) 095302 An exact expression of the transmission probability through a finite graphene superlattice with an arbitrary number…”
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Touching points in the energy band structure of bilayer graphene superlattices by Pham, C. Huy, Nguyen, V. Lien

“…J. Phys.: Condens. Matter 26 425502, 2014 Energy band structure of the bilayer graphene superlattices with zero-averaged periodic $\delta$-function potentials…”
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On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice by Reddy, Sandeep K, Straight, Shelby C, Bajaj, Pushp, Pham, C. Huy, Riera, Marc, Moberg, Daniel R, Morales, Miguel A, Knight, Chris, G otz, Andreas W, Paesani, Francesco

“…The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study,…”
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Zero and Finite Energy Dirac Points in the Energy Band Structure of Magnetic Bilayer Graphene Superlattices by Pham, C. Huy, Nguyen, T. Thuong, Nguyen, V. Lien

“…Journal of Applied Physics 116, 123707 (2014) Energy band structure of the bilayer graphene superlattices with $\delta$-function magnetic barriers and zero…”
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Rapid analysis of benzoylecgonine, cocaine, and cocaethylene in urine, serum, and saliva by isocratic high-performance liquid chromatography with diode-array detection by FOULON, C, MENET, M.-C, MANUEL, N, PHAM-HUY, C, GALONS, H, CLAUDE, J.-R, GUYON, F

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Inhibitory effects of a platelet activating factor-antagonist 48740RP in cyclosporin-induced nephrotoxicity in the rat as assessed by renal glutathione metabolism parameters by Massicot, F, Pham Huy, C, Martin, C, Thevenin, M, Warnet, J M, Claude, J R

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