X. Duan

发表

Valence and charge-transfer optical properties for some SinCm (m, n ≤ 12) clusters: Comparing TD-DFT, complete-basis-limit EOMCC, and benchmarks from spectroscopy.

Johannes T. Margraf, R. Bartlett, J. T. Margraf, 2018, The Journal of chemical physics.

The growth morphologies of GaN layer on Si(111) substrate

Xiaohui Wang, Zhan-guo Wang, X. Duan, 2003 .

Semiconductor color-center structure and excitation spectra: Equation-of-motion coupled-cluster description of vacancy and transition-metal defect photoluminescence

L. Burggraf, J. Lutz, X. Duan, 2018 .

Structures and thermochemistry of BHlFm(OH)n and several XYBO compounds at the G-2 level of theory

D. Linder, X. Duan, M. Page, 1999 .

Thermal rate constants for R+N2H2→RH+N2H (R=H, OH, NH2) determined from multireference configuration interaction and variational transition state theory calculations

D. Linder, X. Duan, M. Page, 1996 .

Ab initio variational transition state theory calculations for the O+NH2 hydrogen abstraction reaction on the 4A’ and 4A‘ potential energy surfaces

X. Duan, M. Page, 1995 .

Modeling of coupled proton transfers by analytic functions

S. Scheiner, X. Duan, 1992 .

Analytic functions fit to proton transfer potentials

S. Scheiner, X. Duan, 1992 .

Theoretical characterization of structures and vibrational frequencies for intermediates and transition states in the reaction of NH2 with NO

X. Duan, M. Page, 1995 .

Modeling proton transfer potentials in angularly deformed hydrogen bonds

Rongshun Wang, S. Scheiner, X. Duan, 1993 .

Effect of intermolecular orientation upon proton transfer within a polarizable medium.

S. Scheiner, X. Duan, 1991, Biophysical journal.

Sb-induced bicrystal ZnO nanobelts

X. Duan, Shaomin Zhou, K. Zou, 2005 .

Fe2O3 particles encapsulated inside aligned CNx nanotubes

Z. Gu, Lianmao Peng, R. Che, 2003 .

Void-like defects in annealed Czochralski silicon

Lianmao Peng, M. Gao, X. Duan, 1998 .

Two-dimensional network of dislocations and nanocavities in hydrogen-implanted and two-step annealed silicon

Jianming Li, M. Gao, Fengliang Wang, 1998 .

Microstructure and formation mechanism of titanium dioxide nanotubes

Yiqian Wang, X. Duan, H. L. Sun, 2002 .

Air Force Institute of Technology

Johannes T. Margraf, Perera, R. Bartlett, 2020 .

Composition of uranium oxide particles related to TOF‐SIMS ion distributions

L. Burggraf, X. Duan, Wesley A. Schuler, 2013 .

Effects of growth interruption on self-assembled InAs/GaAs islands

Xiaodong Yang, Song Feng, P. Han, 1998 .

Controlled synthesis and phase transformation of ferrous nanowires inside carbon nanotubes

Z. Gu, Qing Chen, R. Che, 2003 .

Applicability of the Marcus equation to proton transfer in symmetric and unsymmetric systems

S. Scheiner, X. Duan, 1993 .

Single-Wall Carbon Nanotubes Field Emission Properties: A Theoretical Study of the Effects of Cs

B. Akdim, D. Shiffler, R. Pachter, 2003 .

Fabrication of patterned polystyrene nanotube arrays in an anodic aluminum oxide template by photolithography and the multiwetting mechanism.

Xiaoru Li, Peidong Li, G. Song, 2009, The journal of physical chemistry. B.

Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring

S. Scheiner, X. Duan, 1993 .

Comparative theoretical study of single-wall carbon and boron-nitride nanotubes

B. Akdim, R. Pachter, X. Duan, 2003 .

Transmission electron microscopy study of N+-implanted silicon on insulator by energy-filtered imaging

X. Duan, A. Du, Y. Chu, 1991 .

A Density Functional Theory Investigation on the Properties of Supramolecular Catalysts for Photoinitiated Electron Collection

Ruth Pachter, Xiaofeng Duan, Karen J. Brewer, 2013, ICCS.

Theoretical Investigation of Competing Mechanisms in the Thermal Unimolecular Decomposition of Acetic Acid and the Hydration Reaction of Ketene

X. Duan, M. Page, 1995 .

Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds

S. Scheiner, X. Duan, 1992 .

The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the Proton and the Hydronium Ion by Polyethers

S. Scheiner, X. Duan, L. W. Sieck, 1994 .

Application of GAMESS/NEO to quantum calculations of muonic molecules

Eugene V. Sheely, L. Burggraf, M. W. Schmidt, 2010 .

Reduction processes of aromatic-bis(squarate)s

D. Dudis, X. Duan, B. Sankaran, 2000 .

Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks.

R. Bartlett, B. Sanders, J. Montgomery, 2016, The Journal of chemical physics.

Effective Mass of Acoustic Polaron in Quantum Dots

X. Duan, Junhua Hou, Hao Li, 2015 .

SELF-TRAPPING TRANSITION OF ACOUSTIC POLARON IN SLAB

X. Duan, X.-Z. Dong, Junhua Hou, 2013 .

Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects

Ruth Pachter, Xiaofeng Duan, Tapas Kar, 2007 .

Formation mechanism of amorphous layer at the interface of Si(111) substrate and AlN buffer layer for GaN

Yiqian Wang, X. Kong, X. Duan, 2003 .

Functionalization of Single-Wall Carbon Nanotubes: An Assessment of Computational Methods

Ruth Pachter, Xiaofeng Duan, T. Kar, 2004, International Conference on Computational Science.

A transmission electron microscopy study of microstructural defects in proton implanted silicon

Jianming Li, M. Gao, Fengliang Wang, 1996 .

Theoretical investigation of stabilities and optical properties of Si12C12 clusters.

L. Burggraf, X. Duan, 2015, The Journal of chemical physics.

Properties of proton-implanted p-type Si: supports for the models explaining a novel p-n junction in Si

Jianming Li, M. Gao, Fengliang Wang, 2000 .

Theoretical Study of Side Wall Ozonation of Single-Wall Carbon Nanotubes

B. Akdim, T. Kar, R. Pachter, 2005 .

A theoretical study of functionalized single-wall carbon nanotubes: ONIOM calculations

Ruth Pachter, Xiaofeng Duan, Tapas Kar, 2004 .

The effects of O2 adsorbates on field emission properties of single-wall carbon nanotubes: A density functional theory study

B. Akdim, R. Pachter, X. Duan, 2003 .

Application of energy-filtering transmission electron microscopy to characterize amorphous boron nanowires

Guoxian Li, X. Duan, Wenzhao Wang, 2002 .

One-dimensional growth mechanism of amorphous boron nanowires

Y. Wang, X. Duan, L. Cao, 2002 .

Mapping ground-state properties of silicon carbide molecular clusters using quantum mechanical calculations: SimCn and SimCn- (m, n ⩽ 4)

L. Burggraf, X. Duan, Jean Wei, 2010 .

Crystalline boron nanowires

Yiqian Wang, X. Duan, Yiqian Wang, 2003 .

Electronic structure and energy band gap studies for poly(1,3-thienyl-squaraine) and its dianion

D. Dudis, X. Duan, A. T. Yeates, 2001 .

Band-gap calculations for squarelene-based polymers

D. Dudis, X. Duan, R. Kawai, 1997 .

Behavior of interaction energy and intramolecular bond stretch in linear and bifurcated hydrogen bonds

S. Scheiner, X. Duan, 1993 .

Characterization of SiO2 Aerogel/SiO2 Fiber Composites Prepared by Sol-Gel Method

P. Zhai, X. Duan, Hong Sheng Wang, 2016 .

Single-Walled Carbon Nanotubes: Field Emission Properties

B. Akdim, R. Pachter, X. Duan, 2014 .

Synthesis and characterizations of amorphous carbon nanotubes by pyrolysis of ferrocene confined within AAM templates.

Q. Chen, X. Duan, L. Peng, 2006, The journal of physical chemistry. B.

Polarity dependence of hexagonal GaN films on two opposite c faces of Al2O3 substrate

Ze Zhang, Zhan-guo Wang, P. Han, 2001 .

Transmission electron microscopy investigation of Sb-doped ZnO nanoribbons and Zn7Sb2O12 branched ZnO nanoribbon structure.

X. Duan, Shaomin Zhou, K. Zou, 2006, Journal of nanoscience and nanotechnology.

Theoretical study of the effects of alkali-metal atoms adsorption on Raman spectra of single-wall carbon nanotubes

B. Akdim, D. Shiffler, R. Pachter, 2005 .

Crystalline boron nanowires

Yiqian Wang, X. Duan, 2003 .

Photoelectron spectroscopy of Si2C3− and quantum chemistry of the linear Si2C3 cluster and its isomers

W. C. Lineberger, L. Burggraf, X. Duan, 2002 .