受强制性开放获取政策约束的文章 - Eric Hermes了解详情
无法在其他位置公开访问的文章：1 篇
Mechanistic insights into solution-phase oxidative esterification of primary alcohols on Pd (111) from first-principles microkinetic modeling
ED Hermes, AN Janes, JR Schmidt
ACS Catalysis 8 (1), 272-282, 2018
强制性开放获取政策： US National Science Foundation
可在其他位置公开访问的文章：17 篇
The atomic simulation environment—a Python library for working with atoms
AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ...
Journal of Physics: Condensed Matter 29 (27), 273002, 2017
强制性开放获取政策： German Research Foundation, Villum Foundation, UK Engineering and Physical …
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
强制性开放获取政策： US Department of Energy, US Department of Defense
Electrocatalytic Production of H2O2 by Selective Oxygen Reduction Using Earth-Abundant Cobalt Pyrite (CoS2)
H Sheng, ED Hermes, X Yang, D Ying, AN Janes, W Li, JR Schmidt, S Jin
ACS Catalysis 9 (9), 8433-8442, 2019
强制性开放获取政策： US National Science Foundation, 国家自然科学基金委员会
GPAW: An open Python package for electronic structure calculations
JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ...
The Journal of Chemical Physics 160 (9), 2024
强制性开放获取政策： Danish Council for Independent Research, Danish National Research Foundation …
Accelerated saddle point refinement through full exploitation of partial Hessian diagonalization
ED Hermes, K Sargsyan, HN Najm, J Zádor
Journal of chemical theory and computation 15 (11), 6536-6549, 2019
强制性开放获取政策： US Department of Energy
Micki: A python-based object-oriented microkinetic modeling code
ED Hermes, AN Janes, JR Schmidt
The Journal of chemical physics 151 (1), 2019
强制性开放获取政策： US National Science Foundation
Sella, an open-source automation-friendly molecular saddle point optimizer
ED Hermes, K Sargsyan, HN Najm, J Zádor
Journal of Chemical Theory and Computation 18 (11), 6974-6988, 2022
强制性开放获取政策： US Department of Energy
Geometry optimization speedup through a geodesic approach to internal coordinates
ED Hermes, K Sargsyan, HN Najm, J Zádor
The Journal of Chemical Physics 155 (9), 2021
强制性开放获取政策： US Department of Energy
Pynta─ An Automated Workflow for Calculation of Surface and Gas–Surface Kinetics
MS Johnson, M Gierada, ED Hermes, DH Bross, K Sargsyan, HN Najm, ...
Journal of Chemical Information and Modeling 63 (16), 5153-5168, 2023
强制性开放获取政策： US Department of Energy
A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation
EJ Bylaska, K Waters, ED Hermes, J Zádor, KM Rosso
Materials Theory 4 (1), 3, 2020
强制性开放获取政策： US Department of Energy
NWChem: Past, present, and future
A Edoardo, E Bylaska, W Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102, 2020
强制性开放获取政策： US Department of Energy, US Department of Defense
pynta: An automated workflow code for reaction path exploration on surfaces.
M Johnson, M Gierada, DH Bross, ED Hermes, C Blais, CF Goldsmith, ...
Sandia National Lab.(SNL-NM), Albuquerque, NM (United States); Sandia …, 2022
强制性开放获取政策： US Department of Energy
Geometry optimization speedup through a geodesic approach to internal coordinate optimization
E Hermes, K Sargsyan, H Najm, J Zádor
强制性开放获取政策： US Department of Energy
Including anharmonicity in adsorbate partition functions and how it affects theoretical parameter estimates for desorption of methanol from a Cu (111) surface.
K Blondal, K Sargsyan, DH Bross, E Hermes, HN Najm, CF Goldsmith
Sandia National Lab.(SNL-CA), Livermore, CA (United States), 2020
强制性开放获取政策： US Department of Energy
Automating Computational Catalysis Workflows.
E Hermes
Sandia National Lab.(SNL-CA), Livermore, CA (United States), 2020
强制性开放获取政策： US Department of Energy
Seeking Saddle Points with Sella.
E Hermes
Sandia National Lab.(SNL-CA), Livermore, CA (United States), 2019
强制性开放获取政策： US Department of Energy
Optimization of low-rank tensor functional approximations.
E Hermes, P Rai, K Sargsyan, J Zador, HN Najm
Sandia National Lab.(SNL-CA), Livermore, CA (United States), 2018
强制性开放获取政策： US Department of Energy
出版信息和资助信息由计算机程序自动确定