Comment on “First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)” [Chem. Phys. Lett. 290 (1998) 255]

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00410-8 ◽

1999 ◽

Vol 306 (3-4) ◽

pp. 202-204 ◽

Author(s):

Francesc Illas ◽

Gianfranco Pacchioni ◽

Alexander Pelmenschikov ◽

Lars G.M. Pettersson ◽

Roberto Dovesi ◽

...

Keyword(s):

Adsorption Energy ◽

First Principles ◽

Chem Phys ◽

Bonding Mechanism

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Reply to Comment on “First principles determination of the bonding mechanism and adsorption energy for CO/MgO(001)”1Re. to PII nr.: S0009-2614(99)00410-8.1

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00411-x ◽

1999 ◽

Vol 306 (3-4) ◽

pp. 205-208 ◽

Author(s):

Ruqian Wu ◽

Qiming Zhang

Keyword(s):

Adsorption Energy ◽

First Principles ◽

Bonding Mechanism

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First principles determinations of the bonding mechanism and adsorption energy for CO/MgO(001)

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00503-x ◽

1998 ◽

Vol 290 (1-3) ◽

pp. 255-260 ◽

Author(s):

Lujun Chen ◽

Ruqian Wu ◽

N Kioussis ◽

Qiming Zhang

Keyword(s):

Adsorption Energy ◽

First Principles ◽

Bonding Mechanism

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Determination of thermal transport properties from first principles

Proceeding of Proceedings of CHT-15. 6th International Symposium on ADVANCES IN COMPUTATIONAL HEAT TRANSFER , May 25-29, 2015, Rutgers University, New Brunswick, NJ, USA ◽

10.1615/ichmt.2015.intsympadvcomputheattransf.1920 ◽

2015 ◽

Author(s):

Keivan Esfarjani

Keyword(s):

Transport Properties ◽

First Principles ◽

Thermal Transport ◽

Thermal Transport Properties

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First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

Chemical Physics Letters ◽

10.1016/j.cplett.2013.03.036 ◽

2013 ◽

Vol 568-569 ◽

pp. 202

Author(s):

Shengli Zhang ◽

Yonghong Zhang ◽

Shiping Huang ◽

Peng Wang ◽

Huiping Tian

Keyword(s):

First Principles ◽

Chem Phys ◽

First Principles Study

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Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/d1cp90064a ◽

2021 ◽

Author(s):

Ho Ngoc Nam ◽

Ryo Yamada ◽

Haruki Okumura ◽

Tien Quang Nguyen ◽

Katsuhiro Suzuki ◽

...

Keyword(s):

Transition Metal ◽

Transport Properties ◽

Thermoelectric Material ◽

First Principles ◽

Defect Formation ◽

Chem Phys ◽

Intrinsic Defect ◽

Transition Metal Doping ◽

Metal Doping ◽

First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

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Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

Physical Review B ◽

10.1103/physrevb.104.064413 ◽

2021 ◽

Vol 104 (6) ◽

Author(s):

Matteo Rinaldi ◽

Matous Mrovec ◽

Manfred Fähnle ◽

Ralf Drautz

Keyword(s):

Spin Wave ◽

First Principles ◽

First Principles Calculations

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Erratum: “Confinement effects on the solvation structure of solvated alkaline metal cations in a single-digit 1T-MoS2 nanochannel: A first-principles study” [J. Chem. Phys. 154, 164706 (2021)]

The Journal of Chemical Physics ◽

10.1063/5.0056265 ◽

2021 ◽

Vol 154 (20) ◽

pp. 209903

Author(s):

Cheng Zhan ◽

Yangyunli Sun ◽

Fikret Aydin ◽

Y. Morris Wang ◽

Tuan Anh Pham

Keyword(s):

First Principles ◽

Metal Cations ◽

Chem Phys ◽

Alkaline Metal ◽

Confinement Effects ◽

Single Digit ◽

First Principles Study ◽

Solvation Structure

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Thermodynamic evidence of α-Al heterogeneous nucleation on Al2MgC2 and the interfacial bonding mechanism: A first-principles study

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2020.121431 ◽

2020 ◽

Vol 288 ◽

pp. 121431

Author(s):

Jian Li ◽

Youming Cui ◽

Ming Zhang ◽

Junyu Zhao ◽

Xian Luo

Keyword(s):

Heterogeneous Nucleation ◽

First Principles ◽

Interfacial Bonding ◽

Bonding Mechanism ◽

First Principles Study

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Crystal structure determination of Hägg carbide,χ-Fe5C2by first-principles calculations and Rietveld refinement

Zeitschrift für Kristallographie ◽

10.1524/zkri.2012.1490 ◽

2012 ◽

Vol 227 (4) ◽

pp. 207-220 ◽

Author(s):

Andreas Leineweber ◽

Shunli Shang ◽

Zi-Kui Liu ◽

Marc Widenmeyer ◽

Rainer Niewa

Keyword(s):

Crystal Structure ◽

Rietveld Refinement ◽

Structure Determination ◽

First Principles ◽

Crystal Structure Determination ◽

First Principles Calculations

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Determination of magnetic form factors for organic charge-transfer salts: A first-principles investigation

Physical Review B ◽

10.1103/physrevb.90.041101 ◽

2014 ◽

Vol 90 (4) ◽

Author(s):

Francesc Salvat-Pujol ◽

Harald O. Jeschke ◽

Roser Valentí

Keyword(s):

Charge Transfer ◽

First Principles ◽

Form Factors ◽

Charge Transfer Salts ◽

Magnetic Form Factors

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