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Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
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Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Curchod, Basile F. E. ; Rothlisberger, Ursula ; Tavernelli, Ivano

Chemphyschem, 2013-05, Vol.14 (7), p.1314-1340 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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2
Superalkali Li3O decorated BC3 monolayer as promising material for hydrogen storage
Superalkali Li3O decorated BC3 monolayer as promising material for hydrogen storage
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Superalkali Li3O decorated BC3 monolayer as promising material for hydrogen storage

Yang, Shuping ; Pan, Ping ; Tong, Xiaogang ; Hou, Wenjie ; Chen, Xihao

Journal of energy storage, 2024-08, Vol.96, Article 112722 [Periódico revisado por pares]

Elsevier Ltd

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3
Electronic structure, magnetic and optical properties of Co2TiZ (Z=B, Al, Ga, In) Heusler alloys
Electronic structure, magnetic and optical properties of Co2TiZ (Z=B, Al, Ga, In) Heusler alloys
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Electronic structure, magnetic and optical properties of Co2TiZ (Z=B, Al, Ga, In) Heusler alloys

Jain, Rakesh ; Lakshmi, N. ; Jain, Vivek Kumar ; Jain, Vishal ; Chandra, Aarti R. ; Venugopalan, K.

Journal of magnetism and magnetic materials, 2018-02, Vol.448, p.278-286 [Periódico revisado por pares]

Elsevier B.V

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4
Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering
Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering
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Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering

Singh, Rahul ; Singh, Prashant ; Balasubramanian, Ganesh

Computational materials science, 2022-10, Vol.213, p.111649, Article 111649 [Periódico revisado por pares]

United States: Elsevier B.V

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5
Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases
Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases
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Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases

Ngoipala, Apinya ; Kaewmaraya, Thanayut ; Hussain, Tanveer ; Karton, Amir

Applied surface science, 2021-01, Vol.537, p.147711, Article 147711 [Periódico revisado por pares]

Elsevier B.V

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6
Influence of vacancy defects on the thermoelectric performance of SnSe sheet
Influence of vacancy defects on the thermoelectric performance of SnSe sheet
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Influence of vacancy defects on the thermoelectric performance of SnSe sheet

Nag, Shagun ; Saini, Anuradha ; Singh, Ranber ; Kumar, Ranjan

Physica. E, Low-dimensional systems & nanostructures, 2021-10, Vol.134, p.114814, Article 114814 [Periódico revisado por pares]

Elsevier B.V

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7
First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3
First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3
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First principles investigation on pressure induced phase transition and photocatalytic properties in RbPbCl3

Huang, Yan ; Hu, Ziyu ; Li, Kaiyue ; Shao, Xiaohong

Computational materials science, 2018-02, Vol.143, p.403-410 [Periódico revisado por pares]

Elsevier B.V

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8
Ultra-high on-current in two-dimensional Tl2O TFETs with tunneling width modulation
Ultra-high on-current in two-dimensional Tl2O TFETs with tunneling width modulation
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Ultra-high on-current in two-dimensional Tl2O TFETs with tunneling width modulation

Chen, Chuyao ; Yang, Jialin ; Zhou, Wenhan ; Hu, Xuemin ; Guo, Tingting ; Zhang, Shengli

Science China materials, 2024-05, Vol.67 (5), p.1661-1667 [Periódico revisado por pares]

Beijing: Science China Press

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9
Synthesis, crystal structure, vibration spectral, and DFT studies of 4-aminoantipyrine and its derivatives
Synthesis, crystal structure, vibration spectral, and DFT studies of 4-aminoantipyrine and its derivatives
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Synthesis, crystal structure, vibration spectral, and DFT studies of 4-aminoantipyrine and its derivatives

Li, Yi ; Liu, Yuanyuan ; Wang, Haowei ; Xiong, Xiaohui ; Wei, Ping ; Li, Fangshi

Molecules (Basel, Switzerland), 2013-01, Vol.18 (1), p.877-893 [Periódico revisado por pares]

Switzerland: MDPI AG

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10
First-principles study of stability and electronic structural properties of Ag/Au/M (Cu, Ni) interface
First-principles study of stability and electronic structural properties of Ag/Au/M (Cu, Ni) interface
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First-principles study of stability and electronic structural properties of Ag/Au/M (Cu, Ni) interface

Hu, Jie-Qiong ; Ma, Chao ; Xie, Ming ; Fang, Ji-Heng ; Chen, Yong-Tai ; Yang, You-Cai ; Zhang, Qiao ; Bi, Ya-Nan

Materials research express, 2024-01, Vol.11 (1), p.16503 [Periódico revisado por pares]

Bristol: IOP Publishing

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