First-Principles Prediction of Structures and Properties in Crystals by Andreas Hermann, Dominik Kurzydłowski

“…The term “first-principles calculations” is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from ‘first principles’, i [...]…”
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First-Principles Simulation of Dielectric Function in Biomolecules by Puja Adhikari, Rudolf Podgornik, Bahaa Jawad, Wai-Yim Ching

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First-principles study of defects in blue phosphorene by Chao Wang, Yizhou You, Jin-Ho Choi

“…Using first-principles density functional theory calculations, we investigate the energetics and electronic properties of Stone Wales and vacancy defects in blue phosphorene. …”
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First-Principles Study of Oxygen in ω-Zr by Yonghao Chen, Zhixiao Liu, Dong Wang, Yi Zhao

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FIRST PRINCIPLES STUDY ON THE OPTICAL RESPONSE OF GRAPHITES by , Siska Desy Fatmaryanti, , , Kamsul Abraha

First-principles study of electron linewidths in graphene. by Park, C, Giustino, F, Spataru, C, Cohen, M, Louie, S

“…We present first-principles calculations of the linewidths of low-energy quasiparticles in n-doped graphene arising from both the electron-electron and the electron-phonon interactions. …”

Electron-phonon interactions from first principles by Giustino, F

“…Here we review the theoretical and computational framework underlying modern electron-phonon calculations from first principles, as well as landmark investigations of the electron-phonon interaction in real materials. …”

First principle of discrete system and digital signal processing / by 370427 Strum, Robert D., Kirk, Donald E.

Statistical mechanics : from first principles to macroscopic phenomena / by 224003 Halley, J. Woods (James Woods), 1938-

Organizational behavior : its data, first principles and applications / by 241226 Kelly, Joe

The value mindset : returning to the first principles of capitalist enterprise / by Stern, Erik, 1971-, Hutchinson, Michael, 1958-

Multi-node parallelization performance of first-principles calculations / by Mohammed Buba, 1985-, author 639699, Razif Razali, supervisor 402924, Fakulti Sains 8004

Multi-node parallelization performance of first-principles calculations / by Mohammed Buba, 1985-, author 639699

CYBERSECURITY FIRST PRINCIPLES : A Reboot of Strategy and Tactics / by Howard, Rick 195986

First-principles predictions of Hall and drift mobilities in semiconductors by Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, Feliciano Giustino

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Study on the Densification of Osmium by Experiment and First Principle Calculations by Yunfei Yang, Junhao Sun, Wei Liu, Peng Hu, Ruimin Zhang, Hexiong Liu, Junyan Gao, Jinshu Wang

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First-Principles Investigations of Novel Guanidine-Based Dyes by Uzma Hashmat, Nasir Rasool, Samia Kausar, Ataf Ali Altaf, Sabiha Sultana, Asif Ali Tahir

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First-principles molecular transport calculation for the benzenedithiolate molecule by M Rumetshofer, G Dorn, L Boeri, E Arrigoni, W von der Linden

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First-principles study of solid methane at high pressure by Nurapati Pantha, Jagaran Acharya, Narayan Prasad Adhikari

“…The density-functional theory (DFT) based first-principles calculations within the Generalized Gradient Approximations (GGA) have been performed by using Quantum Espresso package. …”
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First Principle Study of Mechanical Properties of Yttrium Silicates by JIN Lei, CUI Xiang-zhong, WANG Chun, ZHOU Guo-dong, JIANG Chun-zhu, LI Qi-lian, YANG Jing

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