UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

The Journal of chemical physics, 2009-05, Vol.130 (19), p.194510-194510-15

2009

Volltextzugriff (PDF)

Quasi-classical approaches to vibronic spectra revisited

The Journal of chemical physics, 2018-03, Vol.148 (10), p.102337-102337

2018

Volltextzugriff (PDF)

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244110-244110

2015

Volltextzugriff (PDF)

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

The Journal of chemical physics, 2010-01, Vol.132 (3), p.031101-031101

2010

Volltextzugriff (PDF)

Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues

Physical chemistry chemical physics : PCCP, 2013-07, Vol.15 (25), p.10270-10299

2013

Volltextzugriff (PDF)

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

The Journal of chemical physics, 2015-09, Vol.143 (12), p.124304-124304

2015

Volltextzugriff (PDF)

Applicability of the Caldeira–Leggett Model to Vibrational Spectroscopy in Solution

The journal of physical chemistry letters, 2015-07, Vol.6 (14), p.2722-2727

2015

Volltextzugriff (PDF)

On computing spectral densities from classical, semiclassical, and quantum simulations

The Journal of chemical physics, 2019-02, Vol.150 (8), p.084109-084109

2019

Volltextzugriff (PDF)

Simulating vibronic spectra via Matsubara-like dynamics: Coping with the sign problem

The Journal of chemical physics, 2018-11, Vol.149 (19), p.194103-194103

2018

Volltextzugriff (PDF)

Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials

The Journal of chemical physics, 2016-04, Vol.144 (16), p.164102-164102

2016

Volltextzugriff (PDF)

Microsolvation-induced quantum localization in protonated methane

Physical review letters, 2013-02, Vol.110 (8), p.083003-083003, Article 083003

2013

Volltextzugriff (PDF)

Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues

Nature chemistry, 2010-04, Vol.2 (4), p.298-302

2010

Volltextzugriff (PDF)

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224203-224203

2017

Volltextzugriff (PDF)

Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene

The Journal of chemical physics, 2016-09, Vol.145 (12), p.126101-126101

2016

Volltextzugriff (PDF)

Nuclear Dynamical Correlation Effects in X‑ray Spectroscopy from a Theoretical Time-Domain Perspective

The journal of physical chemistry letters, 2017-03, Vol.8 (5), p.992-996

2017

Volltextzugriff (PDF)

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries

Journal of chemical theory and computation, 2012-01, Vol.8 (1), p.224-234

2012

Volltextzugriff (PDF)

Semiclassical propagation: Hilbert space vs. Wigner representation

Chemical physics, 2018-03, Vol.503, p.77-83

2018

Volltextzugriff (PDF)

Microsolvation of Protonated Methane: Structures and Energetics of CH5 +(H2) n

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (48), p.12510-12517

2008

Volltextzugriff (PDF)

Herman-Kluk propagator is free from zero-point energy leakage

Chemical physics, 2018-11, Vol.515, p.231-235

2018

Volltextzugriff (PDF)

Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

The Journal of chemical physics, 2005-07, Vol.123 (3), p.034105-034105-10

2005

Volltextzugriff (PDF)

Theoretical spectroscopy using molecular dynamics: theory and application to CH sub(5) super(+) and its isotopologues

Physical chemistry chemical physics : PCCP, 2013-06, Vol.15 (25), p.10270-10299

2013

Volltextzugriff (PDF)

Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes

The journal of physical chemistry letters, 2011-06, Vol.2 (12), p.1377-1381

2011

Volltextzugriff (PDF)

Microsolvation of Protonated Methane: Structures and Energetics of CH 5 + (H 2 ) n

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-12, Vol.112 (48), p.12510-12517

2008

Volltextzugriff (PDF)

Communications: On artificial frequency shifts in infrared spectraobtained from centroid molecular dynamics: Quantum liquid water

The Journal of chemical physics, 2010-01, Vol.132 (3), p.031101-031101-4

2010

Volltextzugriff (PDF)

Bead-Fourier path integral molecular dynamics

Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics, 2003-06, Vol.67 (6 Pt 2), p.066710-066710, Article 066710

2003

Volltextzugriff (PDF)

1 – 25 von 160

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(138)
Mit Volltextzugriff
(128)

Publikationsform

Sprache

Englisch
(155)
Russisch
(9)

Erscheinungsjahr

n.n

Thema

Science & Technology
(92)
Physical Sciences
(63)
Chemistry
(44)
Physics
(40)
Technology
(36)
Chemistry, Physical
(32)
Materials Science
(28)
Materials Science, Multidisciplinary
(22)
Life Sciences & Biomedicine
(21)
Physics, Atomic, Molecular & Chemical
(19)
Science & Technology - Other Topics
(17)
Chemistry, Multidisciplinary
(16)
Nanoscience & Nanotechnology
(14)
Physics, Applied
(14)
Humans
(10)
Biochemistry & Molecular Biology
(9)
Engineering
(8)
Exact Sciences And Technology
(8)
Physics, Condensed Matter
(7)
Animals
(5)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(3)

Menü

Weitere Dienste

Einstellungen

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

Quasi-classical approaches to vibronic spectra revisited

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

Communications: On artificial frequency shifts in infrared spectra obtained from centroid molecular dynamics: Quantum liquid water

Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated

Applicability of the Caldeira–Leggett Model to Vibrational Spectroscopy in Solution

On computing spectral densities from classical, semiclassical, and quantum simulations

Simulating vibronic spectra via Matsubara-like dynamics: Coping with the sign problem

Vibrational spectroscopy via the Caldeira-Leggett model with anharmonic system potentials

Microsolvation-induced quantum localization in protonated methane

Quantum-induced symmetry breaking explains infrared spectra of CH5+ isotopologues

A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy

Note: Caldeira-Leggett model describes dynamics of hydrogen atoms on graphene

Nuclear Dynamical Correlation Effects in X‑ray Spectroscopy from a Theoretical Time-Domain Perspective

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries

Semiclassical propagation: Hilbert space vs. Wigner representation

Microsolvation of Protonated Methane: Structures and Energetics of CH5 +(H2) n

Herman-Kluk propagator is free from zero-point energy leakage

Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics

Theoretical spectroscopy using molecular dynamics: theory and application to CH sub(5) super(+) and its isotopologues

Quantum Molecular Dynamics Calculations of Ultrafast Time Scales and Infrared Spectra of Protonated Methane: Quantifying Isotope-Specific Lifetimes

Microsolvation of Protonated Methane: Structures and Energetics of CH 5 + (H 2 ) n

Communications: On artificial frequency shifts in infrared spectraobtained from centroid molecular dynamics: Quantum liquid water

Bead-Fourier path integral molecular dynamics

Suchergebnisse filtern