Results 21 to 30 of about 1,008,154 (91)

Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT [PDF]

, 2018
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations.
Fuks, Johanna Ildemar, Lacombe, Lionel, Maitra, Neepa T., Nielsen, Søren E. B.   +3 more
core   +3 more sources

Structure of the Silica/Divalent Electrolyte Interface: Molecular Insight into Charge Inversion with Increasing pH

Journal of Physical Chemistry C, 2020
The molecular origin of overcharging at mineral oxide surfaces remains a cause of contention within the geochemistry, physics, and colloidal chemistry communities owing to competing “chemical” vs “physical” interpretations.
Mokhtar Rashwan, Benjamin Rehl, Adrien Sthoer, Akemi M. Darlington, M. S. Azam, Hongbo Zeng, Qingxia Liu, E. Tyrode, J. Gibbs   +8 more
semanticscholar   +1 more source

An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

, 2014
In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials.
Baskes, M. I., Gwaltney, S. R., Horstemeyer, M. F., Nouranian, S., Tschopp, M. A.   +4 more
core   +1 more source

Hierarchical modeling of molecular energies using a deep neural network

, 2017
We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over hierarchical ...
Barros, Kipton, Lubbers, Nicholas, Smith, Justin S.   +2 more
core   +1 more source

Molecular excitation in the Interstellar Medium: recent advances in collisional, radiative and chemical processes [PDF]

, 2013
We review the different excitation processes in the interstellar ...
arxiv   +1 more source

Nonadiabatic quantum transition-state theory in the golden-rule limit. I. Theory and application to model systems

, 2018
We propose a new quantum transition-state theory for calculating Fermi's golden-rule rates in complex multidimensional systems. This method is able to account for the nuclear quantum effects of delocalization, zero-point energy and tunnelling in an ...
Fang, Wei, Richardson, Jeremy O., Thapa, Manish J.   +2 more
core   +1 more source

Extraction Process and Physics Chemical Characterization of Agar Powders from Gracilaria sp. Laboratory Scale in PT. Java Biocolloid Surabaya.

, 2020
Rumput laut merupakan salah satu komoditi laut yang memiliki nilai ekonomis tinggi, karena pemanfaatannya yang demikian luas, baik dalam kehidupan sehari-hari maupun dalam dunia industri, sehingga memiliki pasar yang luas dalam negeri maupun luar negeri.
Nidya Tria Yolanda, Agustono Agustono
semanticscholar   +1 more source

Effects of tunnelling and asymmetry for system-bath models of electron transfer

, 2017
We apply the newly derived nonadiabatic golden-rule instanton theory to asymmetric models describing electron-transfer in solution. The models go beyond the usual spin-boson description and have anharmonic free-energy surfaces with different values for ...
Benderskii V. A., Chandler D., Gutzwiller M. C., Jeremy O. Richardson, Johann Mattiat, Kleinert H., Nitzan A., Ulstrup J., Weiss U., Zhu C., Zwanzig R.   +10 more
core   +1 more source

Effects of soil physics, chemistry, and microbiology on soil carbon sequestration in infertile red soils after long‐term cultivation of perennial grasses

GCB Bioenergy, 2022
Determining the effect of perennial energy crop (PEC) cultivation on soil organic carbon (SOC) in marginal land soil is vital for carbon neutrality and bioeconomy development.
W. Hou, Yi Xu, Shuai Xue, Jie Li, Yang Yang, Zili Yi, Tongcheng Fu   +6 more
semanticscholar   +1 more source

Charge transfer excitations with range separated functionals using improved virtual orbitals

, 2018
We present an implementation of range separated functionals utilizing the Slater-function on grids in real space in the projector augmented waves method.
Walter, Michael, Würdemann, Rolf
core   +2 more sources