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2009, ISBN 9780521898638, Volume 9780521898638, x, 567
Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical... 
Computer simulation | Molecular dynamics
Book
Journal of Physical Chemistry C, ISSN 1932-7447, 04/2015, Volume 119, Issue 17, pp. 8991 - 8997
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2014, Volume 141, Issue 9, p. 094503
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2014, Volume 4, Issue 1, pp. 15 - 25
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 04/2015, Volume 119, Issue 17, pp. 8991 - 8997
We present a molecular dynamics simulation study of CH3NH3PbI3 based on forces calculated from density functional theory. The simulations were performed on... 
CHEMISTRY, PHYSICAL | ELECTRONIC-PROPERTIES | NANOSCIENCE & NANOTECHNOLOGY | FUNCTIONAL THEORY ANALYSIS | SOLAR-CELL | MATERIALS SCIENCE, MULTIDISCIPLINARY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2007, Volume 127, Issue 11, p. 114105
We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory.... 
PSEUDOPOTENTIALS | APPROXIMATION | POLARIZED ATOMIC ORBITALS | CONSISTENT BASIS-SETS | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | LIQUID WATER | DYNAMICS | REDOX PROPERTIES | ELECTRONIC-STRUCTURE CALCULATIONS | 1ST PRINCIPLES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2012, Volume 8, Issue 11, pp. 4177 - 4188
A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is developed for the canonical second-order Møller–Plesset perturbation energy... 
SPIN | APPROXIMATION | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | INTEGRAL TRANSFORMATION | CRYSTAL-STRUCTURES | BASIS-SETS | MP2 ENERGY | Chemistry | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2009, Volume 5, Issue 11, pp. 3010 - 3021
Hartree−Fock exchange with a truncated Coulomb operator has recently been discussed in the context of periodic plane-waves calculations [Spencer, J.; Alavi, A.... 
Quantum Electronic Structure | DENSITY FUNCTIONALS | ELEMENTS | ENERGY | STATES | APPROXIMATION | CONSISTENT BASIS-SETS | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | COMPUTATION | Chemistry | Physics
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2654 - 2671
The second-order Møller–Plesset perturbation energy (MP2) and the Random Phase Approximation (RPA) correlation energy are increasingly popular post-Kohn–Sham... 
EXCHANGE-CORRELATION ENERGY | AUXILIARY BASIS-SETS | EFFICIENT PARALLEL ALGORITHM | PLESSET PERTURBATION-THEORY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTEGRAL TRANSFORMATION | FAST MULTIPOLE METHOD | DENSITY-FUNCTIONAL THEORY | INITIO MOLECULAR-DYNAMICS | MP2 ENERGY
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2016, Volume 7, Issue 14, pp. 2696 - 2701
In his classic 1939 paper, Kirkwood linked the macroscopic dielectric constant of polar liquids to the local orientational order as measured by the g-factor... 
STATISTICAL-MECHANICS | MOLECULAR-DYNAMICS | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELAXATION | NANOSCIENCE & NANOTECHNOLOGY | ICE | PERIODIC BOUNDARY-CONDITIONS | WANNIER FUNCTIONS | FLUCTUATIONS | SYSTEMS | POLAR FLUIDS | POLARIZATION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2003, Volume 118, Issue 9, pp. 3928 - 3934
An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The... 
GEOMETRIC DERIVATIVES | PERTURBATION-THEORY | PSEUDOPOTENTIALS | EXCITATION-ENERGIES | FIELD | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | DYNAMIC POLARIZABILITIES | RESPONSE THEORY | FORMALDEHYDE
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2013, Volume 4, Issue 21, pp. 3753 - 3759
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2017, Volume 121, Issue 21, pp. 11416 - 11427
Understanding molecule–metal interfaces is crucial for technologies such as molecular electronics, magnetism, and photovoltaic cells. However, due to the... 
CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SURFACE ENERGIES | MACROCYCLES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PORPHYRINS
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 10/2018, Volume 122, Issue 42, pp. 24068 - 24076
We discuss the structural, electronic, and vibrational properties of an adsorbed CO monolayer in the presence of liquid water at room temperature, as obtained... 
DENSITY | PHASE | CARBON-MONOXIDE | CO ADSORPTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERATION | INFRARED-SPECTROSCOPY | SPACE GAUSSIAN PSEUDOPOTENTIALS | INITIO MOLECULAR-DYNAMICS | WATER
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2013, Volume 138, Issue 20, p. 204103
Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92,... 
DENSITY FUNCTIONALS | EXCHANGE-CORRELATION ENERGY | ACCURATE | CORRELATED MOLECULAR CALCULATIONS | NONBOND INTERACTIONS | THERMOCHEMISTRY | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | GENERALIZED-GRADIENT APPROXIMATION | GAUSSIAN-BASIS SETS | Approximation | Functionals | Dimers | Decomposition | Dispersions | Density | Standards
Journal Article
Langmuir, ISSN 0743-7463, 10/2012, Volume 28, Issue 43, pp. 15246 - 15250
Ice nuclei have been studied on the hexagonal boron nitride nanomesh (h-BN/Rh(111)), a template with 2 nm wide molecule traps. Scanning tunneling microscopy... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | BORON-NITRIDE NANOMESH | CHEMISTRY, PHYSICAL | CHEMISTRY, MULTIDISCIPLINARY | GENERALIZED GRADIENT APPROXIMATION | WATER | SURFACES
Journal Article
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