scholarly journals Erratum: “An accurate H2–H2 interaction potential from first principles” [J. Chem. Phys. 112, 4465 (2000)]

2000 ◽  
Vol 113 (8) ◽  
pp. 3480-3481 ◽  
Author(s):  
Phong Diep ◽  
J. Karl Johnson
Keyword(s):  
Interaction Potential ◽  
First Principles ◽  
Chem Phys

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

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

scholarly journals 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

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.

scholarly journals Analytical angular solutions for the atom–diatom interaction potential in a basis set of products of two spherical harmonics: two approaches

2021 ◽  
Author(s):  
Mariusz Pawlak ◽  
Marcin Stachowiak
Keyword(s):  
Spherical Harmonics ◽  
Interaction Potential ◽  
Chem Phys ◽  
Basis Set ◽  
Matrix Elements ◽  
Trigonometric Functions ◽  
Variational Theory ◽  
Molecular Collision ◽  
The Matrix ◽  
Analytical Expressions

AbstractWe present general analytical expressions for the matrix elements of the atom–diatom interaction potential, expanded in terms of Legendre polynomials, in a basis set of products of two spherical harmonics, especially significant to the recently developed adiabatic variational theory for cold molecular collision experiments [J. Chem. Phys. 143, 074114 (2015); J. Phys. Chem. A 121, 2194 (2017)]. We used two approaches in our studies. The first involves the evaluation of the integral containing trigonometric functions with arbitrary powers. The second approach is based on the theorem of addition of spherical harmonics.

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

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

scholarly journals Correction: Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study

2018 ◽  
Vol 20 (39) ◽  
pp. 25548-25550
Author(s):  
Atahar Parveen ◽  
E. Narsimha Rao ◽  
B. Adivaiah ◽  
P. Anees ◽  
G. Vaitheeswaran
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study ◽  
Phys Chem Chem Phys

Correction for ‘Topological behaviour of ternary non-symmorphic crystals KZnX (X = P, As, Sb) under pressure and strain: a first principles study’ by Atahar Parveen et al., Phys. Chem. Chem. Phys., 2018, 20, 5084–5102.

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

Comment on “Calibration of 57Fe Mössbauer constants by first principles” Phys. Chem. Chem. Phys., 2016, 18, 10201–10206

2016 ◽  
Vol 18 (37) ◽  
pp. 26306-26309 ◽  
Author(s):  
Fernande Grandjean ◽  
Gary J. Long
Keyword(s):  
Isomer Shift ◽  
First Principles ◽  
Chem Phys ◽  
57Fe Mössbauer ◽  
Proportionality Constant ◽  
Mössbauer Isomer Shift ◽  
Phys Chem Chem Phys

The proportionality constant between the iron-57 Mössbauer isomer shift and the electron probablility density at the nucleus is reevaluated from the correct experimental isomer shifts.

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