X
Search Filters
Format Format
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
chemistry, physical (9) 9
physics, atomic, molecular & chemical (6) 6
ab-initio (4) 4
materials science, multidisciplinary (3) 3
conductance (2) 2
electron-transport (2) 2
excess proton (2) 2
interfaces (2) 2
mathematical analysis (2) 2
nanoscale junctions (2) 2
nanoscience & nanotechnology (2) 2
simulation (2) 2
solvation (2) 2
spectroscopy (2) 2
systems (2) 2
time-dependent transport (2) 2
[chim.cata]chemical sciences/catalysis (1) 1
[chim]chemical sciences (1) 1
atomic and molecular physics (1) 1
atoms (1) 1
basic solutions (1) 1
calibration (1) 1
catalysis (1) 1
charge transport (1) 1
chemical equations (1) 1
chemical sciences (1) 1
chemical-stability (1) 1
chemistry, physical and theoretical (1) 1
classical and quantum mechanics, general physics (1) 1
clusters (1) 1
complex absorbing potentials (1) 1
computer simulation (1) 1
condensed matter - mesoscale and nanoscale physics (1) 1
conduction (1) 1
confinement (1) 1
correlation (1) 1
coupled cluster methods (1) 1
coupling (1) 1
densities (1) 1
density (1) 1
density-functional theory (1) 1
dimensional water chains (1) 1
dynamics (1) 1
electron transport (1) 1
electronic transport (1) 1
electronics (1) 1
energetics (1) 1
excitation (1) 1
extended huckel theory (1) 1
fuel-cells (1) 1
ga (1) 1
gaussian-basis sets (1) 1
hydrogen oxidation reaction (1) 1
i-129 (1) 1
icl (1) 1
in (1) 1
integrals (1) 1
iodine (1) 1
iodine compounds (1) 1
ions (1) 1
junctions (1) 1
laser-pulses (1) 1
manifolds (1) 1
matrices (1) 1
model (1) 1
molecular electronics (1) 1
molecular junctions (1) 1
molecular physics (1) 1
molecular simulation (1) 1
molecular wires (1) 1
mossbauer effect (1) 1
mossbauer isomer shifts (1) 1
mossbauer spectroscopy (1) 1
mössbauer isomer shifts (1) 1
nanoscale (1) 1
nuclear-charge distributions (1) 1
open quantum-systems (1) 1
origins (1) 1
parameters (1) 1
performance (1) 1
physics - chemical physics (1) 1
physics - computational physics (1) 1
polarizabilities (1) 1
propagation (1) 1
proton transport (1) 1
proton-transfer (1) 1
quantum transport (1) 1
rectification (1) 1
relativism (1) 1
relativistic effects (1) 1
relativity (1) 1
reorientation (1) 1
research (1) 1
scheme (1) 1
schrodinger-equation (1) 1
single-molecule electronics (1) 1
slater-type orbitals (1) 1
standards (1) 1
steady-state transport (1) 1
structural diffusion (1) 1
more...
Language Language
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 9, p. 92331
A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)]... 
NANOSCALE JUNCTIONS | DENSITY | MOLECULAR JUNCTIONS | SPECTROSCOPY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CONDUCTION | Time dependence | Parameters | Computer simulation | Electron transport | ATOMIC AND MOLECULAR PHYSICS | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2014, Volume 10, Issue 8, pp. 2927 - 2941
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is... 
CONDUCTANCE | SCHEME | COMPLEX ABSORBING POTENTIALS | OPEN QUANTUM-SYSTEMS | MATRICES | SCHRODINGER-EQUATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DENSITY-FUNCTIONAL THEORY | ELECTRON-TRANSPORT | PROPAGATION
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2015, Volume 11, Issue 10, pp. 4861 - 4869
We present insights into the lead–molecule coupling scheme in molecular electronics junctions. Using a “site-to-state” transformation that provides direct... 
WIRES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TIME-DEPENDENT TRANSPORT | INTERFACES | ENERGETICS | CHEMISTRY, PHYSICAL | SYSTEMS | NANOSCALE | MODEL | ELECTRONIC TRANSPORT | Coupling (molecular) | Origins | Molecular electronics | Mathematical analysis | Transformations | Charge transport | Manifolds (mathematics) | Standards
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2016, Volume 120, Issue 19, pp. 3278 - 3285
The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 2014, 10, 2927–2941] is a computationally efficient simulation method for modeling electron... 
QUANTUM TRANSPORT | EXCITATION | MOLECULAR WIRES | AB-INITIO | JUNCTIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TIME-DEPENDENT TRANSPORT | DYNAMICS | CHEMISTRY, PHYSICAL | SYSTEMS | STEADY-STATE TRANSPORT | ELECTRON-TRANSPORT | Molecular simulation | Usage | Research | Chemical equations | Chemistry, Physical and theoretical
Journal Article
Chemical Physics, ISSN 0301-0104, 02/2012, Volume 395, Issue 1, pp. 104 - 107
The polarizabilities of Ga, In and Tl are calculated with high precision. The In and Tl values fall within experimental error bars, with precision four times... 
Polarizabilities | Coupled cluster methods | In | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Tl | CHEMISTRY, PHYSICAL | Ga | GAUSSIAN-BASIS SETS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2016, Volume 120, Issue 28, pp. 15052 - 15062
A nonorthogonal localized basis-set implementation of the driven Liouville von Neumann (DLvN) approach is presented. The method is based on... 
CONDUCTANCE | RECTIFICATION | EXTENDED HUCKEL THEORY | LASER-PULSES | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | NANOSCALE JUNCTIONS | INTEGRALS | SLATER-TYPE ORBITALS | SINGLE-MOLECULE ELECTRONICS | INTERFACES
Journal Article
Molecular Physics: Open shells, open questions: special issue in honour of Hans Jørgen Aagaard Jensen, ISSN 0026-8976, 01/2017, Volume 115, Issue 1-2, pp. 138 - 143
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 02/2019, Volume 123, Issue 8, pp. 4638 - 4653
The development of reliable, cost-effective polymer architectures for use as anion exchange membranes (AEMs) is an important challenge facing emerging... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | IONS | NANOSCIENCE & NANOTECHNOLOGY | BASIC SOLUTIONS | SIMULATION | SOLVATION | TRANSPORT | WATER DIFFUSION | CONFINEMENT | PROTON-TRANSFER | EXCESS PROTON | REORIENTATION
Journal Article
ECS Meeting Abstracts, ISSN 2151-2043, 05/2020, Volume MA2020-01, Issue 50, pp. 2755 - 2755
Journal Article
CHEMISTRY OF MATERIALS, ISSN 0897-4756, 08/2019, Volume 31, Issue 15, pp. 5778 - 5787
Operation of anion-exchange membrane (AEM) fuel cells (AEMFCs) results in gradients in the cell that can lead to low-hydration conditions within the cell. It... 
HYDROGEN OXIDATION REACTION | STRUCTURAL DIFFUSION | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMICAL-STABILITY | CHEMISTRY, PHYSICAL | FUEL-CELLS | PROTON TRANSPORT | DIMENSIONAL WATER CHAINS | EXCESS PROTON | SIMULATION | SOLVATION | Chemical Sciences | Catalysis
Journal Article
02/2014
J. Chem. Theory Comput. 10, 2927-2941 (2014) We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a... 
Journal Article
No results were found for your search.

Cannot display more than 1000 results, please narrow the terms of your search.