Works in Advanced Theory & Simulations, 2020, Vol 3, Issue 12

Results: 14

Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020).

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202070027

By:

Kollias, Loukas;
Cantu, David C.;
Glezakou, Vassiliki‐Alexandra;
Rousseau, Roger;
Salvalaglio, Matteo

Publication type:

Article

Masthead (Adv. Theory Simul. 12/2020).

Published in:: Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202070028
Publication type:: Article

Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xMxPSe3 Monolayers.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000228

By:

Yang, Juntao;
Zhou, Yong;
Dedkov, Yuriy;
Voloshina, Elena

Publication type:

Article

Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000220

By:

Wing, Dahvyd;
Neaton, Jeffrey B.;
Kronik, Leeor

Publication type:

Article

Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000218

By:

Wang, Cong;
Zhu, Changyan;
Zhang, Min;
Geng, Yun;
Su, Zhongmin

Publication type:

Article

Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000190

By:

Zheng, Guokui;
Li, Lei;
Hao, Shaoyun;
Zhang, Xingwang;
Tian, Ziqi;
Chen, Liang

Publication type:

Article

Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000180

By:

Liang, Wenshuo;
Lu, Guimin;
Yu, Jianguo

Publication type:

Article

Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000179

By:

Huang, Chen Xi;
Zhang, Jing Jing;
Wu, Lin;
Zhang, Cheng;
Yang, Jin;
Yang, Liu Xi;
Ke, Jun Chen;
Bai, Lin;
Cheng, Qiang;
Cui, Tie Jun

Publication type:

Article

A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000176

By:

Suta, Markus;
Meijerink, Andries

Publication type:

Article

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000174

By:

Apostolidou, Christina

Publication type:

Article

Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000164

By:

Golsanamlou, Zahra;
Sementa, Luca;
Cusati, Teresa;
Iannaccone, Giuseppe;
Fortunelli, Alessandro

Publication type:

Article

Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐2.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000156

By:

Chaturvedi, Parth;
Han, Yanxiao;
Král, Petr;
Vuković, Lela

Publication type:

Article

Suppression of Groups Intermingling as an Appealing Option for Flattening and Delaying the Epidemiological Curve While Allowing Economic and Social Life at a Bearable Level during the COVID‐19 Pandemic.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000132

By:

Bâldea, Ioan

Publication type:

Article

On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units.

Published in:

Advanced Theory & Simulations, 2020, v. 3, n. 12, p. 1, doi. 10.1002/adts.202000092

By:

Kollias, Loukas;
Cantu, David C.;
Glezakou, Vassiliki‐Alexandra;
Rousseau, Roger;
Salvalaglio, Matteo

Publication type:

Article

Works in Advanced Theory & Simulations, 2020, Vol 3, Issue 12

Metal–Organic Frameworks: On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units (Adv. Theory Simul. 12/2020).

Masthead (Adv. Theory Simul. 12/2020).

Dirac Fermions in Half‐Metallic Ferromagnetic Mixed Cr1−xM<sub>x</sub>PSe<sub>3</sub> Monolayers.

Time‐Dependent Density Functional Theory of Narrow Band Gap Semiconductors Using a Screened Range‐Separated Hybrid Functional.

Copper Dimer Anchored in g‐CN Monolayer as an Efficient Electrocatalyst for CO<sub>2</sub> Reduction Reaction: A Computational Study.

Double Atom Catalysts: Heteronuclear Transition Metal Dimer Anchored on Nitrogen‐Doped Graphene as Superior Electrocatalyst for Nitrogen Reduction Reaction.

Molecular Dynamics Simulations of Molten Magnesium Chloride Using Machine‐Learning‐Based Deep Potential.

Multi‐Band Tunable Chiral Metamaterial for Asymmetric Transmission and Absorption of Linearly Polarized Electromagnetic Waves.

A Theoretical Framework for Ratiometric Single Ion Luminescent Thermometers—Thermodynamic and Kinetic Guidelines for Optimized Performance.

Vibrational Spectra of the OH Radical in Water: Ab Initio Molecular Dynamics Simulations and Quantum Chemical Calculations Using Hybrid Functionals.

Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS<sub>2</sub>//WSe<sub>2</sub> Hybrid Interface.

Adaptive Evolution of Peptide Inhibitors for Mutating SARS‐CoV‐2.

Suppression of Groups Intermingling as an Appealing Option for Flattening and Delaying the Epidemiological Curve While Allowing Economic and Social Life at a Bearable Level during the COVID‐19 Pandemic.

On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL‐101(Cr) Secondary Building Units.