NSTL国家科技图书文献中心

1. Perturbative ensemble density functional theory applied to charge transfer excitations NSTL国家科技图书文献中心

Amoyal, Gil S. | Kronik, Leeor ... - 《Journal of Physics.Condensed Matter》 - 2025,37(9) - 共8页

摘要： (TD) density* functional theory (DFT) calculations* | underlying density* functional approximation. We observe* | in principle exact theory* for calculating* | Charge transfer (CT) excitation energies are | known to be challenging for standard time-dependent

关键词： ensemble density functional theory | charge transfer excitations | self-interaction error

2. Role of picture change correction in relativistic density functional theory: an analogy with coupled cluster theory NSTL国家科技图书文献中心

Nakai, Hiromi | Takashima, Chinami - 《Chemistry Letters》 - 2025,54(4) - 共4页

摘要：Relativistic density* functional theory (RDFT* | electron density* evaluation is essential. We demonstrate* | theory and that neglecting PCC leads to inconsistencies | in electron density* evaluation. This work* | ) plays a vital role in electronic structure

关键词： coupled-cluster theory | picture change correction | relativistic density functional theory

3. The impact of different functional groups of biochar on mercury adsorption investigated by density functional theory NSTL国家科技图书文献中心

Kexin Chen | Jinying Li ... - 《Journal of cleaner production》 - 2025,486(Jan.1) - 144546.1～144546.10 - 共10页 - 被引量：1

摘要： Density Functional Theory and wavefunction analysis | Investigating the impact of biochar functional | of each functional* group. This study employs* | different single and dual functional* groups. We calculated* | types of dual functional* groupslinear superposition*

关键词： Mercury adsorption | Biochar | Density functional theory

4. Assessment of density functional theory methods for the [FeFe]-hydrogenases-inspired molecular catalysts NSTL国家科技图书文献中心

Qiu, Siyao | Yu, Aimin ... - 《Chemical Physics Letters》 - 2025,860 - 共5页 - 被引量：1

摘要： functional theory have been extensively used, but the | , theoretical calculations under the scheme of density | quality strongly depends on the chosen functional | functionals, especially PBE functional, showed the best | -square of 0.95. Also, PBE functional* showed slightly*

关键词： Density functional theory | Redox potential | Hydrogenases | Functional

5. Density functional theory to decrypt metal-organic framework-A review NSTL国家科技图书文献中心

Davis, Shinta | Athira, E.... - 《Computational Materials Science》 - 2025,247 - 共17页

摘要： the density-functional* theory (DFT), which* | Metal-organic frameworks (MOFs), which are | extremely crystalline but have molecular structures, exist | at the interface between molecules and materials | . The interwoven chemistry of MOFs allows for the

关键词： Metal-organic frameworks | Density-functional theory | Functionals | Basis sets | HKUST-120 | VASP | Gaussian

6. Machine learning-enhanced design of lead-free halide perovskite materials using density functional theory NSTL国家科技图书文献中心

Kumar, Upendra | Kim, Hyeon Woo ... - 《Current applied physics》 - 2025,69 - 1～7 - 共7页

摘要： verified through density* functional theory calculations* | functional theory, this study presents a methodology that | . Through the integration of machine learning and density | The investigation of emerging non-toxic | perovskite materials has been undertaken to advance the

关键词： Halide perovskite materials | Machine learning | Density functional theory | Photovoltaic application

7. On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations NSTL国家科技图书文献中心

Plasser, Felix - 《Journal of Computational Chemistry》 - 2025,46(8) - n/a～n/a - 共15页

摘要： functional theory (TDDFT) and other excited-state response | the mathematical formalism of time-dependent density | groups. Using the one-electron transition density | De-excitations play a prominent role within | methods. However, their physical meaning remains largely

关键词： excited states | quantum chemistry | time‐dependent density functional theory | unpaired electrons | time-dependent density functional theory

8. Density functional theory study of gas molecules inactivation pathway on pristine germanene nanosheet NSTL国家科技图书文献中心

Mukherjee, Prajna | Kanungo, Sudipta - 《International Journal of Modern Physics,B.Condensed Matter Physics,Statistical Physics,Applied Physics》 - 2025,39(5) - 共14页

摘要：By utilizing density* functional *theory, we | investigated the adsorption of gas molecules (NO2 and SO2) on | Germanene nanosheets (GeNS). Our findings reveal that GeNS | displays notably high reactivity toward these gas | molecules, with adsorption energies exceeding 1.00eV. The

关键词： Density functional theory | germanene nano-sheet | adsorption | NEB

9. A density functional theory study of magnetic transition in MnO2 adsorbed vanadium carbide (V2C) MXene NSTL国家科技图书文献中心

Fatima, Mahjabeen | Khan, Saleem Ayaz ... - 《Journal of Magnetism and Magnetic Materials》 - 2025,614 - 共6页 - 被引量：1

摘要： functional theory (DFT) calculations were carried out to | ferromagnetism in MnO2 adsorbed V2C-OF MXene. The density | The work reports nonmagnetic behavior (0.04 mu | B) in two-dimensional (2D) V2C-OF MXene and | study the magnetic moments of V2C-OF and MnO2@V2C-OF

关键词： V2C MXene | Density Functional Theory (DFT) | Magnetism

10. Recent developments in modeling the electric double layer with density functional theory NSTL国家科技图书文献中心

Maraschin, Mikael | Askari, Mahsa ... - 《Current Opinion in Electrochemistry》 - 2025,50 - 共9页

摘要： layer currently relies heavily on density functional | theory (DFT) simulations as many in situ and operando | Improving our fundamental understanding of | charge transfer processes at the electrified double | spectroscopic methods are hindered by the aqueous electrolyte

摘要： (TD) density* functional theory (DFT) calculations* | underlying density* functional approximation. We observe* | in principle exact theory* for calculating* | Charge transfer (CT) excitation energies are | known to be challenging for standard time-dependent

关键词： ensemble density functional theory | charge transfer excitations | self-interaction error

摘要：Relativistic density* functional theory (RDFT* | electron density* evaluation is essential. We demonstrate* | theory and that neglecting PCC leads to inconsistencies | in electron density* evaluation. This work* | ) plays a vital role in electronic structure

关键词： coupled-cluster theory | picture change correction | relativistic density functional theory

摘要： Density Functional Theory and wavefunction analysis | Investigating the impact of biochar functional | of each functional* group. This study employs* | different single and dual functional* groups. We calculated* | types of dual functional* groupslinear superposition*

关键词： Mercury adsorption | Biochar | Density functional theory

摘要： functional theory have been extensively used, but the | , theoretical calculations under the scheme of density | quality strongly depends on the chosen functional | functionals, especially PBE functional, showed the best | -square of 0.95. Also, PBE functional* showed slightly*

关键词： Density functional theory | Redox potential | Hydrogenases | Functional

摘要： the density-functional* theory (DFT), which* | Metal-organic frameworks (MOFs), which are | extremely crystalline but have molecular structures, exist | at the interface between molecules and materials | . The interwoven chemistry of MOFs allows for the

关键词： Metal-organic frameworks | Density-functional theory | Functionals | Basis sets | HKUST-120 | VASP | Gaussian

摘要： verified through density* functional theory calculations* | functional theory, this study presents a methodology that | . Through the integration of machine learning and density | The investigation of emerging non-toxic | perovskite materials has been undertaken to advance the

关键词： Halide perovskite materials | Machine learning | Density functional theory | Photovoltaic application

摘要： functional theory (TDDFT) and other excited-state response | the mathematical formalism of time-dependent density | groups. Using the one-electron transition density | De-excitations play a prominent role within | methods. However, their physical meaning remains largely

关键词： excited states | quantum chemistry | time‐dependent density functional theory | unpaired electrons | time-dependent density functional theory

摘要：By utilizing density* functional *theory, we | investigated the adsorption of gas molecules (NO2 and SO2) on | Germanene nanosheets (GeNS). Our findings reveal that GeNS | displays notably high reactivity toward these gas | molecules, with adsorption energies exceeding 1.00eV. The

关键词： Density functional theory | germanene nano-sheet | adsorption | NEB

摘要： functional theory (DFT) calculations were carried out to | ferromagnetism in MnO2 adsorbed V2C-OF MXene. The density | The work reports nonmagnetic behavior (0.04 mu | B) in two-dimensional (2D) V2C-OF MXene and | study the magnetic moments of V2C-OF and MnO2@V2C-OF

关键词： V2C MXene | Density Functional Theory (DFT) | Magnetism

摘要： layer currently relies heavily on density functional | theory (DFT) simulations as many in situ and operando | Improving our fundamental understanding of | charge transfer processes at the electrified double | spectroscopic methods are hindered by the aqueous electrolyte

关键词： Electrochemistry modeling | Constant potential | Density Functional | Theory

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： (TD) density functional theory (DFT) calculations | underlying density functional approximation. We observe | in principle exact theory for calculating | Charge transfer (CT) excitation energies are | known to be challenging for standard time-dependent

关键词： ensemble density functional theory | charge transfer excitations | self-interaction error

摘要：Relativistic density functional theory (RDFT | electron density evaluation is essential. We demonstrate | theory and that neglecting PCC leads to inconsistencies | in electron density evaluation. This work | ) plays a vital role in electronic structure

关键词： coupled-cluster theory | picture change correction | relativistic density functional theory

摘要： Density Functional Theory and wavefunction analysis | Investigating the impact of biochar functional | of each functional group. This study employs | different single and dual functional groups. We calculated | types of dual functional groupslinear superposition

关键词： Mercury adsorption | Biochar | Density functional theory

摘要： functional theory have been extensively used, but the | , theoretical calculations under the scheme of density | quality strongly depends on the chosen functional | functionals, especially PBE functional, showed the best | -square of 0.95. Also, PBE functional showed slightly

关键词： Density functional theory | Redox potential | Hydrogenases | Functional

摘要： the density-functional theory (DFT), which | Metal-organic frameworks (MOFs), which are | extremely crystalline but have molecular structures, exist | at the interface between molecules and materials | . The interwoven chemistry of MOFs allows for the

关键词： Metal-organic frameworks | Density-functional theory | Functionals | Basis sets | HKUST-120 | VASP | Gaussian

摘要： verified through density functional theory calculations | functional theory, this study presents a methodology that | . Through the integration of machine learning and density | The investigation of emerging non-toxic | perovskite materials has been undertaken to advance the

关键词： Halide perovskite materials | Machine learning | Density functional theory | Photovoltaic application

摘要： functional theory (TDDFT) and other excited-state response | the mathematical formalism of time-dependent density | groups. Using the one-electron transition density | De-excitations play a prominent role within | methods. However, their physical meaning remains largely

关键词： excited states | quantum chemistry | time‐dependent density functional theory | unpaired electrons | time-dependent density functional theory

摘要：By utilizing density functional theory, we | investigated the adsorption of gas molecules (NO2 and SO2) on | Germanene nanosheets (GeNS). Our findings reveal that GeNS | displays notably high reactivity toward these gas | molecules, with adsorption energies exceeding 1.00eV. The

关键词： Density functional theory | germanene nano-sheet | adsorption | NEB

摘要： functional theory (DFT) calculations were carried out to | ferromagnetism in MnO2 adsorbed V2C-OF MXene. The density | The work reports nonmagnetic behavior (0.04 mu | B) in two-dimensional (2D) V2C-OF MXene and | study the magnetic moments of V2C-OF and MnO2@V2C-OF

关键词： V2C MXene | Density Functional Theory (DFT) | Magnetism

摘要： layer currently relies heavily on density functional | theory (DFT) simulations as many in situ and operando | Improving our fundamental understanding of | charge transfer processes at the electrified double | spectroscopic methods are hindered by the aqueous electrolyte

关键词： Electrochemistry modeling | Constant potential | Density Functional | Theory

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： (TD) density* functional theory (DFT) calculations* | underlying density* functional approximation. We observe* | in principle exact theory* for calculating* | Charge transfer (CT) excitation energies are | known to be challenging for standard time-dependent

摘要：Relativistic density* functional theory (RDFT* | electron density* evaluation is essential. We demonstrate* | theory and that neglecting PCC leads to inconsistencies | in electron density* evaluation. This work* | ) plays a vital role in electronic structure

摘要： Density Functional Theory and wavefunction analysis | Investigating the impact of biochar functional | of each functional* group. This study employs* | different single and dual functional* groups. We calculated* | types of dual functional* groupslinear superposition*

摘要： functional theory have been extensively used, but the | , theoretical calculations under the scheme of density | quality strongly depends on the chosen functional | functionals, especially PBE functional, showed the best | -square of 0.95. Also, PBE functional* showed slightly*

摘要： the density-functional* theory (DFT), which* | Metal-organic frameworks (MOFs), which are | extremely crystalline but have molecular structures, exist | at the interface between molecules and materials | . The interwoven chemistry of MOFs allows for the

摘要： verified through density* functional theory calculations* | functional theory, this study presents a methodology that | . Through the integration of machine learning and density | The investigation of emerging non-toxic | perovskite materials has been undertaken to advance the

摘要：By utilizing density* functional *theory, we | investigated the adsorption of gas molecules (NO2 and SO2) on | Germanene nanosheets (GeNS). Our findings reveal that GeNS | displays notably high reactivity toward these gas | molecules, with adsorption energies exceeding 1.00eV. The