D. Nguyen-Manh

发表

Recent progress in research on tungsten materials for nuclear fusion applications in Europe

Huijun Li, T. Weitkamp, C. García-Rosales, 2013 .

Bond-Order Potential for Simulations of Extended Defects in Tungsten

Christian Elsässer, Aimee Gotway Bailey, Duc Nguyen-Manh, 2007 .

Construction, assessment, and application of a bond-order potential for iridium

David G. Pettifor, Duc Nguyen-Manh, Marc J Cawkwell, 2006 .

Analytic bond-order potential for predicting structural trends across the sp-valent elements

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2005 .

Bond-order potential for molybdenum: Application to dislocation behavior

David G. Pettifor, Duc Nguyen-Manh, Matous Mrovec, 2004 .

Neutron-induced dpa, transmutations, gas production, and helium embrittlement of fusion materials

S. Dudarev, M. Gilbert, D. Nguyen-Manh, 2013, 1311.5079.

A brief summary of the progress on the EFDA tungsten materials program

Huijun Li, T. Weitkamp, C. García-Rosales, 2013 .

A study of helium bubble production in 10 keV He+ irradiated tungsten

Francesco Ferroni, D. Nguyen-Manh, Pingping Liu, 2017 .

Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations

Thong Nguyen-Minh Le, J. Kuo, D. Nguyen-Manh, 2020, RSC advances.

Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system

Ralf Drautz, T. P. C. Klaver, Duc Nguyen-Manh, 2007 .

Magnetic Tight-Binding Simulations of Defects in Iron

D. Nguyen-Manh, A. Horsfield, P. Soin, 2011 .

Smart Tungsten-based Alloys for a First Wall of DEMO

M. Bram, M. Gilbert, C. Linsmeier, 2020 .

Generalized universal equation of states for magnetic materials: A novel formulation for an interatomic potential in Fe

D. Nguyen-Manh, I. Toda-Caraballo, J. Wróbel, 2022, Physical Review Materials.

Magnetic cluster expansion model for bcc-fcc transitions in Fe and Fe-Cr alloys

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2010 .

The Effect of Electronic Structure on the Phases Present in High Entropy Alloys

I. Todd, S. Dudarev, D. Nguyen-Manh, 2017, Scientific Reports.

Model many-body Stoner Hamiltonian for binary FeCr alloys

S. Dudarev, D. Nguyen-Manh, 2009 .

Ab initio and Monte Carlo modeling in Fe–Cr system: Magnetic origin of anomalous thermodynamic and kinetic properties

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2008 .

The helium effect at grain boundaries in Fe-Cr alloys: A first-principles study

K. Kurzydłowski, D. Nguyen-Manh, T. Wejrzanowski, 2017 .

Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling

M. Fedorov, K. Kurzydłowski, D. Nguyen-Manh, 2020, Physical Review B.

Interplay of electronic, structural and magnetic properties as the driving feature of high-entropy CoCrFeNiPd alloys

D. Nguyen-Manh, J. Toboła, J. Juraszek, 2017 .

Interatomic spacing distribution in multicomponent alloys

S. Dudarev, D. Nguyen-Manh, P. Rivera-Díaz-del-Castillo, 2015 .

Effective medium-range Mn–Mn pair interaction induces pseudogap in the density of states of Al(Si)–Mn approximants

D. Nguyen-Manh, D. Mayou, G. T. D. Laissardière, 2002, cond-mat/0209458.

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

Y. Kawazoe, D. Nguyen-Manh, Hung Q. Pham, 2019, RSC advances.

Site preference of Ru and Pd additions to γ-based TiAl intermetallics

G. D. Smith, D. Pettifor, D. Nguyen-Manh, 2000 .

Electronic Structure of Platinum-Group Minerals: Prediction of Semiconductor Band Gaps

D. Pettifor, D. Nguyen-Manh, P. Ngoepe, 1999 .

Electronic Structure, Pressure Dependence and Optical Properties of FeS 2

D. Pettifor, D. Nguyen-Manh, P. Ngoepe, 1997 .

Mechanical Characterisation of V-4Cr-4Ti Alloy: Tensile Tests Under High Energy Synchrotron Diffraction

D. Nguyen-Manh, T. Connolley, C. Reinhard, 2022, Journal of Nuclear Materials.

Short-Range Order in High Entropy Alloys: Theoretical Formulation and Application to Mo-Nb-Ta-V-W System

D. Nguyen-Manh, P. Mummery, A. Fernández-Caballero, 2017, 1705.01844.

Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation

S. Dudarev, D. Nguyen-Manh, 2014, 1408.0630.

Simulation and Modeling in High Entropy Alloys

D. Nguyen-Manh, P. Rivera-Díaz-del-Castillo, I. Toda-Caraballo, 2017 .

First-principles models for phase stability and radiation defects in structural materials for future fusion power-plant applications

S. Dudarev, M. Muzyk, D. Nguyen-Manh, 2012, Journal of Materials Science.

Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation

H. Mizuseki, Y. Kawazoe, D. Nguyen-Manh, 2014 .

The crystal/glass interface in doped Si3N4

C. Dwyer, D. Nguyen-Manh, M. Döblinger, 2006 .

Arrangement of rare-earth elements at prismatic grain boundaries in silicon nitride

C. Dwyer, D. Nguyen-Manh, M. Hoffmann, 2004 .

A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling

D. Nguyen-Manh, Agata Kranjc, Hien T T Lai, 2022, Journal of Molecular Modeling.

Nonuniform alloying in Ge(Si)/Si(001) quantum dots

D. Nguyen-Manh, D. Cockayne, C. Lang, 2003 .

Electronic structure, phase stability and elastic moduli of AB transition metal aluminides

D. Pettifor, D. Nguyen-Manh, 1999 .

Chemical short-range order in derivative Cr-Ta-Ti-V-W high entropy alloys from the first-principles thermodynamic study.

K. Kurzydłowski, D. Nguyen-Manh, A. Devaraj, 2020, Physical chemistry chemical physics : PCCP.

Three-dimensional organization of rare-earth atoms at grain boundaries in silicon nitride

C. Dwyer, D. Nguyen-Manh, M. Hoffmann, 2005 .

Modelling of crystalline C60 EEL spectra

D. Nguyen-Manh, D. Cockayne, R. Nicholls, 2006 .

Tight-binding model for carbon from the third-generation LMTO method: A study of transferability

O. K. Andersen, D. Nguyen-Manh, T. Saha‐Dasgupta, 2003 .

Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability, Short-Range Order and Point Defect Properties

K. Kurzydłowski, S. Dudarev, N. Baluc, 2011 .

An innovative materials design protocol for the development of novel refractory high-entropy alloys for extreme environments

J. Baldwin, D. Nguyen-Manh, O. Atwani, 2022, 2210.16409.

Lattice swelling and modulus change in a helium-implanted tungsten alloy: X-ray micro-diffraction, surface acoustic wave measurements, and multiscale modelling

Jeffrey K. Eliason, K. Nelson, S. Dudarev, 2014, 1407.6051.

A comparative study of receptor interactions between SARS-CoV and SARS-CoV-2 from molecular modeling

D. Nguyen-Manh, Agata Kranjc, Hien T T Lai, 2022, Journal of Molecular Modeling.

Electronic structure and energetics of LaNi5, α-La2Ni10H and β-La2Ni10H14

D. Pettifor, D. Nguyen-Manh, H. Nakamura, 1998 .

Electronic Structure and Energetics of LaNi 5 , α-La 2 Ni 10 H and β-La 2 Ni 10 H 14

D. Pettifor, D. Nguyen-Manh, H. Nakamura, 1998 .

Chromium-vacancy clusters in dilute bcc Fe-Cr alloys: an ab initio study

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2017, 1703.02767.

Ferromagnetism in the beta-manganese structure: Fe1.5Pd0.5Mo3N

P. Battle, D. Nguyen-Manh, T. Prior, 2004 .

Metastability of the o-phase in transition-metal aluminides: First-principles structural predictions

D. Pettifor, A. Pasturel, D. Nguyen-Manh, 1996 .

Interatomic Bond-Order Potentials and Cluster Expansions

D. Pettifor, R. Drautz, H. Wadley, 2004 .

First-principles model for phase stability, radiation defects and elastic properties Of W-Ta and W-V alloys

K. Kurzydłowski, S. Dudarev, N. Baluc, 2013 .

Magnetic cluster expansion model for random and ordered magnetic face-centered cubic Fe-Ni-Cr alloys

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2015, 1503.02481.

Magnetic and thermodynamic properties of face-centered cubic Fe-Ni alloys.

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2014, Physical chemistry chemical physics : PCCP.

Magnetic cluster expansion model for high-temperature magnetic properties of iron and iron–chromium alloys

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2011 .

Short-Range Order in High Entropy Alloys: Theoretical Formulation and Application to Mo-Nb-Ta-V-W System

D. Nguyen-Manh, P. Mummery, J. Wróbel, 2017, Journal of Phase Equilibria and Diffusion.

Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys

L. Messina, C. Domain, S. Dudarev, 2020, 2007.15424.

Nanostructures of C60—Metal—Graphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study

Y. Kawazoe, D. Nguyen-Manh, H. Hirao, 2014 .

Multiscale modelling of the interaction of hydrogen with interstitial defects and dislocations in BCC tungsten

M. Marinica, C. Domain, S. Dudarev, 2017 .

From Reticular Chemistry Design to Density Functional Theory Modeling for New Zeolitic Imidazolate Framework Topologies: Mechanical Stability, Electronic Structure, and CO2 Selectivity

Y. Kawazoe, D. Nguyen-Manh, S. Bureekaew, 2018, The Journal of Physical Chemistry C.

Modeling for New Zeolitic Imidazolate Framework Topologies : 3 Mechanical Stability , Electronic Structure , and CO 2 Selectivity

Y. Kawazoe, D. Nguyen-Manh, S. Bureekaew, 2018 .

A concerted rational crystallization/amorphization mechanism of Ge2Sb2Te5

D. Nguyen-Manh, S. Song, D. Cockayne, 2009 .

Electronic structure and stability of the pentlandites Co 9 S 8 and (Fe,Ni) 9 S 8

D. Pettifor, D. Nguyen-Manh, P. Ngoepe, 2002 .

Controlled orientation of ellipsoidal fullerene C70 in carbon nanotubes

G. Andrew D. Briggs, Andrei N. Khlobystov, Arzhang Ardavan, 2004 .

Electronic structure of complex spd Hume-Rothery phases in transition-metal aluminides

D. Nguyen-Manh, D. Mayou, G. T. D. Laissardière, 2004, cond-mat/0410513.

Review on the EFDA programme on tungsten materials technology and science

Reinhard Pippan, Krzysztof J. Kurzydłowski, Tommy Ahlgren, 2011 .

Origin of Brittle Cleavage in Iridium

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2005, Science.

Electronic structure of complex Hume-Rothery phases and quasicrystals in transition metal aluminides

D. Nguyen-Manh, D. Mayou, G. T. D. Laissardière, 2005 .

Atomistic modelling of TiAl I. Bond-order potentials with environmental dependence

D. Pettifor, S. Znám, V. Vítek, 2003 .

Atomistic Studies of Dislocation Glide in γ-TiAl

D. Pettifor, S. Znám, V. Vítek, 2002 .

ω-phase formation in a rapidly solidified Cr-40 at.% Al alloy

D. Pettifor, D. Nguyen-Manh, G. Shao, 2000 .

Grand canonical Monte Carlo simulations of intergranular glassy films in β silicon nitride

A. V. Duin, D. Nguyen-Manh, A. Sutton, 2006 .

Lattice stability of intermediate phases of the Sr–Si system

D. Pettifor, D. Nguyen-Manh, S. Brutti, 2008 .

Electronic structure and bonding in Mo3Si, Mo5Si3, and Mo(Si,Al)2 alloys investigated by x-ray photoelectron spectroscopy and density-functional theory

D. Pettifor, D. Nguyen-Manh, J. Watts, 2005 .

Atomistic study of athermal cross-slip and its impact on the mechanical properties of iridium

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2007 .

Bond-order potentials: bridging the electronic to atomistic modelling hierarchies

David G. Pettifor, Duc Nguyen-Manh, D. Pettifor, 2002 .

Bond-Order Potentials for Transition Metals Based Binary Alloys: Ti-Al and Mo-Si Alloys

D. Pettifor, S. Znám, V. Vítek, 2000 .

Analytic environment-dependent tight-binding bond integrals: application to MoSi2.

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2000, Physical review letters.

Hydrogen accumulation around dislocation loops and edge dislocations: from atomistic to mesoscopic scales in BCC tungsten

M. Marinica, C. Domain, S. Dudarev, 2017 .

Dislocation Driven Problems in Atomistic Modelling of Materials

D. Nguyen-Manh, M. Mrovec, S. Fitzgerald, 2008 .

Atom-based bond-order potentials for modelling mechanical properties of metals

David G. Pettifor, Duc Nguyen-Manh, D. Pettifor, 2007 .

Environmental dependence of bonding: A challenge for modelling of intermetallics and fusion materials

V. Vítek, D. Nguyen-Manh, A. Horsfield, 2007 .

Theoretical investigation of the Pt3Al ground state

D. Pettifor, R. Drautz, D. Nguyen-Manh, 2010 .

Electronic origin of structural trends across early transition-metal disilicides: Anomalous behavior of CrSi 2

D. Pettifor, D. Nguyen-Manh, D. Pankhurst, 2004 .

A Bond-Order Potential Incorporating Analytic Screening Functions for the Molybdenum Silicides

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2004 .

Lattice stability of Ca, Sr and Yb disilicides

D. Pettifor, D. Nguyen-Manh, S. Brutti, 2006 .

Electronic, electrical and thermodynamic properties of Ca5Si3 by first principles calculations and low temperature experimental techniques

D. Pettifor, D. Nguyen-Manh, M. Napoletano, 2009 .

Bond-Order Potentials for Molybdenum and Niobium: An Assessment of Their Quality

D. Pettifor, V. Vítek, D. Nguyen-Manh, 1998 .

The Hall coefficient and the derivative of the density of states in amorphous metals

A. Pasturel, D. Nguyen-Manh, D. Mayou, 1987 .

Hyperfine structure of Sc@C82 from ESR and DFT

S. M. Lee, Gavin W. Morley, D. Pettifor, 2005, 0809.2029.

Outstanding radiation resistance of tungsten-based high-entropy alloys

J. Baldwin, D. Nguyen-Manh, N. Li, 2018, Science Advances.

Magnetic properties of point defect interaction with impurity atoms in Fe-Cr alloys

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2009 .

Magnetic cluster expansion simulations of FeCr alloys

Duc Nguyen-Manh, Sergei L. Dudarev, S. Dudarev, 2009 .

High-dose ion irradiation damage in Fe28Ni28Mn26Cr18 characterised by TEM and depth-sensing nanoindentation

D. Nguyen-Manh, P. Mummery, A. Fernández-Caballero, 2021 .

Self-interstitial atom defects in bcc transition metals: Group-specific trends

Andrew P. Horsfield, Duc Nguyen-Manh, Sergei L. Dudarev, 2006 .

Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals

Peter M. Derlet, Duc Nguyen-Manh, Sergei L. Dudarev, 2007 .

Quantum de-trapping and transport of heavy defects in tungsten

N. Tanaka, A. Goryaeva, M. Marinica, 2020, Nature Materials.

Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys

Marek Muzyk, Duc Nguyen-Manh, Sergei L. Dudarev, 2014, 1410.0548.

An empirical potential for simulating vacancy clusters in tungsten

C. Becquart, D. Nguyen-Manh, D. Mason, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Systematic group-specific trends for point defects in bcc transition metals: An ab initio study

Andrew P. Horsfield, Duc Nguyen-Manh, Sergei L. Dudarev, 2007 .

First-principles model for voids decorated by transmutation solutes: Short-range order effects and application to neutron irradiated tungsten

L. Messina, S. Dudarev, D. Nguyen-Manh, 2021, 2102.01614.

Phase stability, point defects, and elastic properties of W-V and W-Ta alloys

K. Kurzydłowski, S. Dudarev, N. Baluc, 2011 .

Nano-sized prismatic vacancy dislocation loops and vacancy clusters in tungsten

D. Nguyen-Manh, R. Schäublin, D. Mason, 2018, Nuclear Materials and Energy.

Magnetic bond-order potential for iron.

D. Nguyen-Manh, P. Gumbsch, C. Elsässer, 2011, Physical review letters.

Composition Stability and Cr-Rich Phase Formation in W-Cr-Y and W-Cr-Ti Smart Alloys

K. Kurzydłowski, M. Gilbert, D. Nguyen-Manh, 2021, Metals.

Relaxation volumes of microscopic and mesoscopic irradiation-induced defects in tungsten

M. Marinica, S. Dudarev, D. Nguyen-Manh, 2018, Journal of Applied Physics.

Never ending saga of a simple boundary

V. Vítek, D. Nguyen-Manh, C. Elsässer, 2003 .

Noncollinear magnetism at interfaces in iron-chromium alloys: The ground states and finite-temperature configurations

S. Dudarev, D. Nguyen-Manh, C. Fu, 2011 .

Ab Initio Based Modelling of Diffusion and Phase Stability of Alloys

K. Kurzydłowski, D. Nguyen-Manh, J. Wróbel, 2017 .

Magnetic origin of nano-clustering and point defect interaction in Fe–Cr alloys: an ab-initio study

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2007 .

Interaction of Transmutation Products with Precipitates, Dislocations and Grain Boundaries in Neutron Irradiated W

C. Domain, C. Becquart, M. Gilbert, 2022, Materialia.

A first-principles model for anomalous segregation in dilute ternary tungsten-rhenium-vacancy alloys

K J Kurzydłowski, K. Kurzydłowski, S. Dudarev, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Configurational Entropy in Multicomponent Alloys: Matrix Formulation from Ab Initio Based Hamiltonian and Application to the FCC Cr-Fe-Mn-Ni System

Paul M. Mummery, Antonio Fernández-Caballero, Mark Fedorov, 2019, Entropy.

Development of a solute and defect concentration dependant Ising model for the study of transmutation induced segregation in neutron irradiated W–(Re, Os) systems

L. Messina, D. Nguyen-Manh, E. Martínez, 2021, Journal of physics. Condensed matter : an Institute of Physics journal.

Advanced Self-Passivating Alloys for an Application under Extreme Conditions

M. Bram, H. Zoz, M. Gilbert, 2021, Metals.

Analytic bond-order potential for the gallium arsenide system

Haydn N. G. Wadley, Ralf Drautz, David G. Pettifor, 2006 .

A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications

S. Dudarev, D. Nguyen-Manh, M. Lavrentiev, 2013, ICS 2014.

Predicting surface free energies with interatomic potentials and electron counting

H. Wadley, D. Nguyen-Manh, D. Murdick, 2005 .

Magnetic properties of point defects in iron within the tight-binding-bond Stoner model

David G. Pettifor, Duc Nguyen-Manh, Bang-Gui Liu, 2005 .

Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene: Evolution of magnetic alignment

Hieu T. Nguyen-Truong, Y. Kawazoe, D. Nguyen-Manh, 2017 .

The effect of structural changes on ELNES for C60

D. Nguyen-Manh, D. Cockayne, R. Nicholls, 2009 .

Modelling Ge/Si quantum dots using finite element analysis and atomistic simulation

D. Nguyen-Manh, D. Cockayne, C. Lang, 2006 .

Modeling In-Se amorphous alloys

D. Pettifor, K. Kohary, D. Nguyen-Manh, 2005 .

Local structure variations in Al89La6Ni5 metallic glass

D. Nguyen-Manh, E. Ma, D. Cockayne, 2009 .

Magnetic cluster expansion simulation and experimental study of high temperature magnetic properties of Fe–Cr alloys

G. Apostolopoulos, S. Dudarev, D. Nguyen-Manh, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT + U approach

Y. Kawazoe, D. Nguyen-Manh, Thach S Dinh, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory.

J. Kuo, D. Nguyen-Manh, Diem Thi-Xuan Dang, 2020, Physical chemistry chemical physics : PCCP.

Efficient self-consistency for magnetic tight binding

Andrew P. Horsfield, Preetma Soin, D. Nguyen-Manh, 2011, Comput. Phys. Commun..

Helium-Ion-Implantation in Tungsten: Progress towards a Coherent Understanding of the Damage Formed and its Effects on Properties

Jeffrey K. Eliason, K. Nelson, S. Dudarev, 2017 .

Co-segregation of Y and Zr in W-Cr-Y-Zr alloys: First-principles modeling at finite temperature and application to SMART materials

K. Kurzydłowski, M. Gilbert, D. Nguyen-Manh, 2023, Journal of Alloys and Metallurgical Systems.

Simulated electron energy loss spectra from a C70 crystal.

D. Nguyen-Manh, D. Cockayne, R. Nicholls, 2006, Micron.

Electron energy loss spectroscopy of fullerene materials

D. Nguyen-Manh, D. Cockayne, 2006 .

Electron energy loss spectra of C60 and C70 fullerenes

S. M. Lee, D. Pettifor, D. Nguyen-Manh, 2005 .

Induced magnetic moments of X /(X=Sn, Au, Cu, Mo, Co) in thin Fe/Cr/X/Cr multilayers

D. Nguyen-Manh, S. Mukhopadhyay, 2003 .

Origin of induced Sn magnetic moments in thin Fe/Cr/Sn/Cr multilayers

D. Nguyen-Manh, S. Mukhopadhyay, 2002 .

Analytic bond-order potentials for multicomponent systems

Haydn N. G. Wadley, David G. Pettifor, Duc Nguyen-Manh, 2004 .

Elucidating the differences in the molecular mechanism of receptor binding between 2019-nCoV and the SARS-CoV viruses using computational tools

D. Nguyen-Manh, Agata Kranjc, T. T. Nguyen, 2020, bioRxiv.

Environmentally dependent bond-order potentials: New developments and applications

V. Vitek, M. Mrovec, D. G. Pettifor, 2003 .

First-principle predictions of magnetic properties for a complex and strongly related to quasicrystalline phase: μ-Al4Mn

D. Nguyen-Manh, G. T. D. Laissardière, 2003 .

Effective medium-range Mn–Mn pair interaction induces pseudogap in the density of states of Al(Si)–Mn approximants

D. Nguyen-Manh, D. Mayou, G. T. D. Laissardière, 2002, cond-mat/0209458.

Ordering and interaction of molecules encapsulated in carbon nanotubes

G.A.D. Briggs, D. Pettifor, D. Nguyen-Manh, 2004 .

Atomistic Studies of Dislocation Glide in gamma-TiAl

D. Pettifor, S. Znám, V. Vítek, 2016 .

Low- and high-temperature magnetism of Cr and Fe nanoclusters in iron-chromium alloys

S. Dudarev, D. Nguyen-Manh, C. Fu, 2015 .

Modelling phase separation in Fe-Cr system using different atomistic kinetic Monte Carlo techniques

Nicolas Castin, Duc Nguyen-Manh, Giovanni Bonny, 2011 .

Cluster expansion models for Fe–Cr alloys, the prototype materials for a fusion power plant

Duc Nguyen-Manh, Sergei L. Dudarev, S. Dudarev, 2010 .

The Fe–Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations

S. Dudarev, D. Nguyen-Manh, S. L. Dudarev, 2008 .

H2 physisorption in fluorinated MOF-74: The role of fluorine from the perspective of electronic structure calculations

D. Nguyen-Manh, T. T. Nguyen, T. Phan, 2022, International Journal of Hydrogen Energy.

Carbon vacancies in titanium carbide

R. Harris, D. Pettifor, A. Bratkovsky, 1997 .

Ab initio study of tungsten-based alloys under fusion power-plant conditions

M. Gilbert, D. Nguyen-Manh, L. Dezerald, 2023, Journal of Nuclear Materials.

Composition Stability of Single Fcc Phase in Cr-Fe-Mn-Ni Alloys: First-Principles Prediction and Experimental Validation

M. Fedorov, K. Kurzydłowski, D. Nguyen-Manh, 2023, SSRN Electronic Journal.

AlloyedGe(Si)∕Si(001)islands: The composition profile and the shape transformation

D. Nguyen-Manh, D. Cockayne, C. Lang, 2005 .

Bond-Order Potentials with Analytic Environment-Dependent Tight-Binding Integrals: Application to BCC Molybdenum

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2000 .

Study of the Mechanical Behavior of BCC Transition Metals Using Bond-Order Potentials

D. Pettifor, V. Vítek, D. Nguyen-Manh, 1999 .

Effect of hydrogen-bonding networks in water on the proton conductivity properties of metal–organic frameworks

Hieu C. Dong, D. Nguyen-Manh, T. Trinh, 2021, Journal of Science: Advanced Materials and Devices.

A quinary WTaCrVHf nanocrystalline refractory high-entropy alloy withholding extreme irradiation environments

J. Baldwin, D. Nguyen-Manh, J. Poplawsky, 2023, Nature communications.

Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments

D. Armstrong, D. Nguyen-Manh, P. Bagot, 2019, The European Physical Journal B.

Anatase–rutile phase transformation of titanium dioxide bulk material: a DFT + U approach

D. Nguyen-Manh, H. Le, N. Vu, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

Hieu C. Dong, Y. Kawazoe, J. Kuo, 2020, RSC advances.

Three-dimensional Arrangement of Rare-earth Atoms at Grain Boundaries in Silicon Nitride Ceramics Using Aberration-Corrected HAADF-STEM

C. Dwyer, D. Nguyen-Manh, M. Hoffmann, 2005, Microscopy and Microanalysis.

Dislocations in materials with mixed covalent and metallic bonding

D. Pettifor, V. Vítek, D. Nguyen-Manh, 2005 .

An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten

D. Nguyen-Manh, D. Mason, M. Lavrentiev, 2023, Journal of physics. Condensed matter : an Institute of Physics journal.

Graphene-Cr-Graphene Intercalation Nanostructures: Stability and Magnetic Properties from Density Functional Theory Investigations

Y. Kawazoe, D. Nguyen-Manh, V. Bui, 2013 .

The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals

Janne Wallenius, Manuel Perlado, Kai Nordlund, 2009 .

Predicting short-range order evolution in WTaCrVHf refractory high-entropy alloys

D. Nguyen-Manh, Chanho Lee, J. Poplawsky, 2023, Scripta Materialia.

Link between structural and mechanical stability of fcc- and bcc-based ordered Mg–Li alloys

D. Pettifor, D. Nguyen-Manh, P. Ngoepe, 2008 .

Electron diffraction from nanovolumes of amorphous material using coherent convergent illumination.

D. Nguyen-Manh, D. Cockayne, W. McBride, 2003, Ultramicroscopy.

Combined density functional theory and boundary element methods study on optical and electronic properties of interfacial Au/TiO2 defects

D. Nguyen-Manh, Diem Thi-Xuan Dang, B. T. Phan, 2023, Optical Materials: X.

Monitoring Mechanical, Electronic, and Catalytic Trends in a Titanium Metal Organic Framework Under the Influence of Guest-Molecule Encapsulation Using Density Functional Theory

Hieu C. Dong, Y. Kawazoe, D. Nguyen-Manh, 2018, Scientific Reports.

Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

Y. Kawazoe, D. Nguyen-Manh, Diem Thi-Xuan Dang, 2021, RSC advances.

Engineering functionalized Zr-MOFs as facile removal of indole: Experimental studies and first-principles modeling

D. Nguyen-Manh, Tan Le Hoang Doan, Ngoc Kim Pham, 2023, Journal of Science: Advanced Materials and Devices.

Constrained non-collinear magnetism in disordered Fe and Fe-Cr alloys

S. Dudarev, D. Nguyen-Manh, P. Ma, 2013, ICS 2014.

Magnetic cluster expansion simulation and experimental study of high temperature magnetic properties of Fe–Cr alloys

G. Apostolopoulos, S. Dudarev, D. Nguyen-Manh, 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

Monte Carlo simulations of Fe-Cr solid solution

R. Drautz, S. Dudarev, D. Nguyen-Manh, 2007 .

Multi-scale modelling of defect behavior in bcc transition metals and iron alloys for future fusion power plants

S. Dudarev, D. Nguyen-Manh, 2006 .

Enhancing Irradiation Resistance in Refractory Medium Entropy Alloys with Simplified Chemistry

D. Nguyen-Manh, S. Fensin, M. Tunes, 2024, 2406.15022.

Precipitation of Cr-rich clusters in Fe-Cr alloys: Effects of irradiation from first principles modeling and experimental observations

M. Fedorov, S. Dudarev, D. Nguyen-Manh, 2023, Journal of Nuclear Materials.

First-principles study of the energetics and the local chemical ordering of tungsten-based alloys

D. Nguyen-Manh, L. Dezerald, D. Cereceda, 2024, 2410.03998.

Influence of phase decomposition on mechanical properties and oxidation resistance of WCrY SMART material

D. Nguyen-Manh, A. Litnovsky, E. Tejado, 2024, Nuclear Materials and Energy.