UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 671

Sortiert nach

Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

Journal of computational chemistry, 2019-06, Vol.40 (15), p.1538-1549

2019

Volltextzugriff (PDF)

Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

The Journal of chemical physics, 2023-02, Vol.158 (5), p.054106-054106

2023

Volltextzugriff (PDF)

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

Volltextzugriff (PDF)

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

The Journal of chemical physics, 2009-12, Vol.131 (22), p.224104-224104-12

2009

Volltextzugriff (PDF)

Evaluation of picture change effects on fractional occupation number states in noble gas atoms

Theoretical chemistry accounts, 2024-02, Vol.143 (2), Article 15

2024

Volltextzugriff (PDF)

Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

The journal of physical chemistry letters, 2020-06, Vol.11 (11), p.4448-4455

2020

Volltextzugriff (PDF)

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

Chemical physics letters, 2020-06, Vol.748, p.137358, Article 137358

2020

Volltextzugriff (PDF)

Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations

Journal of computational chemistry, 2020-07, Vol.41 (19), p.1759-1772

2020

Volltextzugriff (PDF)

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

International journal of quantum chemistry, 2007, Vol.107 (14), p.2849-2869

Nakai, Hiromi

2007

Volltextzugriff (PDF)

Picture-change correction in relativistic density functional theory

Physical chemistry chemical physics : PCCP, 2021-07, Vol.23 (29), p.15458-15474

2021

Volltextzugriff (PDF)

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

Journal of catalysis, 2018-01, Vol.357, p.213-222

2018

Volltextzugriff (PDF)

Weighted histogram analysis method for multiple short-time metadynamics simulations

Chemical physics letters, 2020-07, Vol.751, p.137384, Article 137384

2020

Volltextzugriff (PDF)

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide‐and‐conquer density‐functional tight‐binding calculations

Journal of computational chemistry, 2018-01, Vol.39 (2), p.105-116

2018

Volltextzugriff (PDF)

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

Nature communications, 2020-02, Vol.11 (1), p.843-843, Article 843

2020

Volltextzugriff (PDF)

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries

The journal of physical chemistry. B, 2018-03, Vol.122 (9), p.2600-2609

2018

Volltextzugriff (PDF)

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

Chemical physics letters, 2019-11, Vol.734, p.136732, Article 136732

2019

Volltextzugriff (PDF)

Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models

The journal of physical chemistry. B, 2021-10, Vol.125 (39), p.10947-10963

2021

Volltextzugriff (PDF)

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Journal of chemical theory and computation, 2020-04, Vol.16 (4), p.2369-2378

2020

Volltextzugriff (PDF)

Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer

The journal of physical chemistry. B, 2020-10, Vol.124 (39), p.8524-8539

2020

Volltextzugriff (PDF)

GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Journal of computational chemistry, 2019-12, Vol.40 (31), p.2778-2786

2019

Volltextzugriff (PDF)

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules

Journal of the American Chemical Society, 2017-02, Vol.139 (7), p.2728-2733

2017

Volltextzugriff (PDF)

Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian

The Journal of chemical physics, 2012-06, Vol.136 (24), p.244102-244102

2012

Volltextzugriff (PDF)

Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations

Chemical physics letters, 2022-05, Vol.794, p.139489-139489, Article 139489

2022

Volltextzugriff (PDF)

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

Journal of chemical theory and computation, 2021-03, Vol.17 (3), p.1290-1300

2021

Volltextzugriff (PDF)

Local response dispersion method. II. Generalized multicenter interactions

The Journal of chemical physics, 2010-11, Vol.133 (19), p.194101-194101-9

2010

Volltextzugriff (PDF)

1 – 25 von 671

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(506)
Mit Volltextzugriff
(650)

Publikationsform

Sprache

1 weiteren anzeigen...

Weniger anzeigen...

Erscheinungsjahr

n.n

Thema

Science & Technology
(410)
Chemistry
(276)
Physical Sciences
(276)
Chemistry, Physical
(189)
Physics
(169)
Physics, Atomic, Molecular & Chemical
(154)
Life Sciences & Biomedicine
(127)
Physical And Theoretical Chemistry
(84)
Humans
(74)
Chemistry, Multidisciplinary
(60)
Female
(54)
Density Functional Theory
(49)
Male
(49)
General Physics And Astronomy
(48)
Middle Aged
(37)
Mathematical Analysis
(34)
Animals
(31)
Adult
(28)
Divide-And-Conquer Method
(28)
Quantum Chemistry
(27)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(9)

Menü

Weitere Dienste

Einstellungen

Dcdftbmd: Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

Evaluation of picture change effects on fractional occupation number states in noble gas atoms

Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

Hierarchical parallelization of divide‐and‐conquer density functional tight‐binding molecular dynamics and metadynamics simulations

Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

Picture-change correction in relativistic density functional theory

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

Weighted histogram analysis method for multiple short-time metadynamics simulations

Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide‐and‐conquer density‐functional tight‐binding calculations

Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries

Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

Quantum-Mechanical Molecular Dynamics Simulations on Secondary Proton Transfer in Bacteriorhodopsin Using Realistic Models

Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer

GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules

Local unitary transformation method for large-scale two-component relativistic calculations: case for a one-electron Dirac Hamiltonian

Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding

Local response dispersion method. II. Generalized multicenter interactions

Suchergebnisse filtern