UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Sie befinden Sich nicht im Netzwerk der Universität Paderborn. Der Zugriff auf elektronische Ressourcen ist gegebenenfalls nur via VPN oder Shibboleth (DFN-AAI) möglich. mehr Informationen...

Pd8 Cluster: Too Small to Melt? A BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-01, Vol.128 (3), p.572-580

2024

Link zum Volltext

Verfügbarkeit prüfen

Pd 8 Cluster: Too Small to Melt? A BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-01, Vol.128 (3), p.572-580

2024

Link zum Volltext

Verfügbarkeit prüfen

Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay

Physical chemistry chemical physics : PCCP, 2021-11, Vol.23 (45), p.25689-25698

2021

Link zum Volltext

Verfügbarkeit prüfen

BOMD: Building Optimization Models from Data (Neural Networks based Approach)

Quantitative finance and economics, 2019-01, Vol.3 (3), p.608-623

Donskoy, Vladimir

2019

Link zum Volltext

Verfügbarkeit prüfen

Perturbation of Pyridinium CIVP Spectra by N 2 and H 2 Tags: An Experimental and BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (41), p.8519-8528

2020

Link zum Volltext

Verfügbarkeit prüfen

Modeling Uranyl Adsorption on MoS 2 /Mo 2 CT x Heterostructures Using DFT and BOMD Methods

Inorganic chemistry, 2023-06, Vol.62 (23), p.8969-8979

2023

Link zum Volltext

Verfügbarkeit prüfen

Modeling Uranyl Adsorption on MoS2/Mo2CT x Heterostructures Using DFT and BOMD Methods

Inorganic chemistry, 2023-06, Vol.62 (23), p.8969-8979

2023

Link zum Volltext

Verfügbarkeit prüfen

Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations

Chemical physics letters, 2022-08, Vol.801, p.139704, Article 139704

2022

Link zum Volltext

Verfügbarkeit prüfen

Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

Theoretical chemistry accounts, 2021-09, Vol.140 (9), Article 132

2021

Link zum Volltext

Verfügbarkeit prüfen

Perturbation of Pyridinium CIVP Spectra by N2 and H2 Tags: An Experimental and BOMD Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-10, Vol.124 (41), p.8519-8528

2020

Link zum Volltext

Verfügbarkeit prüfen

Behaviour of 'free-standing' hollow Au nanocages at finite temperatures: a BOMD study

Molecular physics, 2015-10, Vol.113 (19-20), p.2980-2991

2015

Link zum Volltext

Verfügbarkeit prüfen

Anharmonic vibrations of N-H in Cl―(N-methylacetamide)1(H2O)0―2Ar2 cluster ions. Combined IRPD experiments and BOMD simulations

Physical chemistry chemical physics : PCCP, 2013-10, Vol.15 (39), p.16736-16745

2013

Link zum Volltext

Verfügbarkeit prüfen

Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?

Physical chemistry chemical physics : PCCP, 2015-10, Vol.17 (39), p.25905-25914

2015

Link zum Volltext

Verfügbarkeit prüfen

Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations

Molecular simulation, 2023-02, Vol.49 (3), p.245-250

2023

Link zum Volltext

Verfügbarkeit prüfen

Thermo-Stimuli Response of Doped MAu n – Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking

Journal of physical chemistry. C, 2017-08, Vol.121 (32), p.17514-17522

2017

Link zum Volltext

Verfügbarkeit prüfen

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-08, Vol.237, p.118398, Article 118398

2020

Link zum Volltext

Verfügbarkeit prüfen

Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au 6 Cluster

Journal of physical chemistry. C, 2013-10, Vol.117 (40), p.20982-20990

2013

Link zum Volltext

Verfügbarkeit prüfen

Modeling Uranyl Adsorption on MoS2/Mo2CTx Heterostructures Using DFT and BOMD Methods

Inorganic chemistry, 2023-06, Vol.62 (23), p.8969-8979

2023

Link zum Volltext

Verfügbarkeit prüfen

Assessment of BOMD simulations for the ground-state structure determination of transition metal clusters in the nanometer scale

Molecular physics, 2016-04, Vol.114 (7-8), p.1019-1025

2016

Link zum Volltext

Verfügbarkeit prüfen

Conversion of Methyl Mercaptan to Hydrocarbons over H‑ZSM‑5 Zeolite: DFT/BOMD Study

ACS omega, 2017-08, Vol.2 (8), p.4647-4656

2017

Link zum Volltext

Verfügbarkeit prüfen

Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surfaceElectronic supplementary information (ESI) available: Time-evolution of the total energy and a video of the trajectory of the BOMD simulation for simulating the soft-landing of the Au18 cluster onto a TiO2(110) surface, snapshot structures, the corresponding time-evolution of RminAu-COM, the g(r) functions of the Au-COM distance for the second and the third BOMD simulations Run 2 and 3, video

2015-05

Link zum Volltext

Verfügbarkeit prüfen

Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au6 Cluster

Journal of physical chemistry. C, 2013-10, Vol.117 (40), p.20982-20990

2013

Link zum Volltext

Verfügbarkeit prüfen

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (3), p.860-867

2013

Link zum Volltext

Verfügbarkeit prüfen

Development and validation of a reversed-phase HPLC method for determination of assay content of Teriflunomide by the aid of BOMD simulations

Current chemistry letters, 2021, p.281-294

2021

Link zum Volltext

Verfügbarkeit prüfen

Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structuresElectronic supplementary information (ESI) available: Details of supercell sizes used in BOMD simulations, screening protocol, Monkhorst-Pack grids, electronic properties, and all key structures. See DOI: 10.1039/c6nr08810d

2017-02

Link zum Volltext

Verfügbarkeit prüfen

1 – 25 von 1.696

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(1.171)
Mit Volltextzugriff
(1.644)

Publikationsform

4 weitere anzeigen...

Weniger anzeigen...

Sprache

4 weitere anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(789)
Physical Sciences
(670)
Chemistry
(610)
Physics
(378)
Chemistry, Physical
(342)
Molecular Dynamics
(305)
Physics, Atomic, Molecular & Chemical
(259)
Chemistry, Multidisciplinary
(198)
Technology
(158)
Density Functional Theory
(152)
Life Sciences & Biomedicine
(127)
Simulation
(107)
Mathematical Analysis
(105)
Materials Science
(98)
Materials Science, Multidisciplinary
(79)
Clusters
(77)
Organic Chemistry
(73)
Science & Technology - Other Topics
(72)
Biochemistry & Molecular Biology
(70)
Computer Simulation
(67)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 30 Tagen
(4)
... seit 90 Tagen
(13)

Menü

Weitere Dienste

Einstellungen

Pd8 Cluster: Too Small to Melt? A BOMD Study

Pd 8 Cluster: Too Small to Melt? A BOMD Study

Dynamics of nuclear recoil: QM-BOMD simulations of model systems following β-decay

BOMD: Building Optimization Models from Data (Neural Networks based Approach)

Perturbation of Pyridinium CIVP Spectra by N 2 and H 2 Tags: An Experimental and BOMD Study

Modeling Uranyl Adsorption on MoS 2 /Mo 2 CT x Heterostructures Using DFT and BOMD Methods

Modeling Uranyl Adsorption on MoS2/Mo2CT x Heterostructures Using DFT and BOMD Methods

Calculation of electric field gradients for CdI2 in the gas phase using BOMD simulations

Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study

Perturbation of Pyridinium CIVP Spectra by N2 and H2 Tags: An Experimental and BOMD Study

Behaviour of 'free-standing' hollow Au nanocages at finite temperatures: a BOMD study

Anharmonic vibrations of N-H in Cl―(N-methylacetamide)1(H2O)0―2Ar2 cluster ions. Combined IRPD experiments and BOMD simulations

Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?

Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations

Thermo-Stimuli Response of Doped MAu n – Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking

A comparison of the hydrogen bond interaction dynamics in the adenine and thymine crystals: BOMD and spectroscopic study

Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au 6 Cluster

Modeling Uranyl Adsorption on MoS2/Mo2CTx Heterostructures Using DFT and BOMD Methods

Assessment of BOMD simulations for the ground-state structure determination of transition metal clusters in the nanometer scale

Conversion of Methyl Mercaptan to Hydrocarbons over H‑ZSM‑5 Zeolite: DFT/BOMD Study

Influence of Charge and Ligand on the Finite Temperature Behavior of Gold Clusters: A BOMD Study on Au6 Cluster

Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study

Development and validation of a reversed-phase HPLC method for determination of assay content of Teriflunomide by the aid of BOMD simulations

Suchergebnisse filtern