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The Atomic Simulation Environment-a Python Library For Working With Atoms.

Ask Hjorth Larsen, Jens Jørgen Mortensen, J. Blomqvist, Ivano E. Castelli, R. Christensen, M. Dulak, J. Friis, M. N. Groves, B. Hammer, Cory Hargus, Eric D Hermes, P. C. Jennings, Peter Bjerre Jensen, J. Kermode, J. Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, K. Kaasbjerg, S. Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, T. Olsen, Lars Pastewka, A. Peterson, C. Rostgaard, J. Schiøtz, Ole Schütt, M. Strange, K. Thygesen, T. Vegge, L. Vilhelmsen, M. Walter, Zhenhua Zeng, K. W. Jacobsen
Published 2017 · Computer Science, Medicine

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The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
This paper references
10.1103/PhysRevB.71.035109
Real-space grid implementation of the projector augmented wave method
J. J. Mortensen (2005)
10.1088/0953-8984/21/39/395502
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.
P. Giannozzi (2009)
Atlas of Electrochemical Equilibria in Aqueous Solutions
M. Pourbaix (1974)
10.1107/97809553602060000100
International Tables for Crystallography: Space-group symmetry
Th. Hahn (2006)
10.1063/1.1839852
Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
Chris-Kriton Skylaris (2005)
10.1103/PHYSREVB.31.6184
Empirical chemical pseudopotential theory of molecular and metallic bonding.
Abell (1985)
10.1103/PHYSREVE.62.5864
Erratum: Constrained systems and statistical distribution [Phys. Rev. E61, 6165 (2000)]
S. Melchionna (2000)
10.1109/5992.998641
An object-oriented scripting interface to a legacy electronic structure code
S. R. Bahn (2002)
10.1109/MCSE.2011.37
The NumPy Array: A Structure for Efficient Numerical Computation
S. Walt (2011)
10.1016/0016-0032(60)90133-2
Introduction To Statistical Thermodynamics
P. Maurer (2016)
10.1088/0034-4885/72/2/026501
Hybrid atomistic simulation methods for materials systems
N. Bernstein (2009)
10.1063/1.4878664
Improved initial guess for minimum energy path calculations.
S. Smidstrup (2014)
Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model
Alim B. Alchagirov (2003)
Expressive Programming for Computational Physics in Fortran 950
G. Csányi (2007)
10.1103/PhysRevB.63.245415
Theory of resonant Raman scattering of tetrahedral amorphous carbon
M. Profeta (2001)
10.1098/RSPA.1924.0098
On the determination of molecular fields. III.—From crystal measurements and kinetic theory data
J. Jones (1924)
10.1016/j.cpc.2009.03.010
PHON: A program to calculate phonons using the small displacement method
D. Alfè (2009)
10.1088/0953-8984/14/4/312
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
D. W. Brenner (2002)
10.1103/PHYSREVLETT.97.170201
Structural relaxation made simple.
E. Bitzek (2006)
10.1103/PhysRevB.65.165401
Density-functional method for nonequilibrium electron transport
M. Brandbyge (2002)
10.1063/1.1323224
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
G. Henkelman (2000)
10.1088/0953-8984/26/36/363202
Exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory.
A. Gulans (2014)
10.1021/JP070186P
DFTB+, a sparse matrix-based implementation of the DFTB method.
B. Aradi (2007)
10.1103/PHYSREVA.31.1695
Canonical dynamics: Equilibrium phase-space distributions.
Hoover (1985)
10.1103/PHYSREVLETT.56.632
New empirical model for the structural properties of silicon.
Tersoff (1986)
10.1002/jcc.21759
Effect of the damping function in dispersion corrected density functional theory
S. Grimme (2011)
10.1063/1.4961868
An automated nudged elastic band method.
E. L. Kolsbjerg (2016)
10.1103/PhysRevB.75.205413
Inelastic transport theory from first principles: Methodology and application to nanoscale devices
T. Frederiksen (2007)
Numerical recipes in C
W. Press (2002)
Brandbyge. Transmission eigenchannels from nonequilibrium Green’s functions
Magnus Paulsson (2007)
USPEX — Evolutionary crystal structure prediction Comput
Bligaard T J ó hannesson G (2006)
10.1107/97809553602060000111
International Tables for Crystallography
Géard A. Langlet (2002)
First principles methods using
Iannuzzi M Hutter J (2014)
10.1002/wcms.1121
An overview of the Amber biomolecular simulation package
Romelia Salomón-Ferrer (2013)
Mads Brandbyge, and Antti-Pekka Jauho. Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
Thomas Frederiksen (2007)
10.1103/PHYSREVLETT.72.1124
Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems.
Mills (1994)
10.1063/1.328693
Polymorphic transitions in single crystals: A new molecular dynamics method
M. Parrinello (1981)
Introduction to Lattice Dynamics. Cambridge Topics in Mineral Physics and Chemistry
M. T. Dove (1993)
10.1103/PHYSREVB.28.4397
Effective two-dimensional Hamiltonian at surfaces
F. Guinea (1983)
Quantum Chemistry and Solid-state Physics Software
Logiciel (2012)
10.1137/100792743
Efficient Sampling of Saddle Points with the Minimum-Mode Following Method
A. Pedersen (2011)
10.1007/S11837-011-0102-6
The potential of atomistic simulations and the knowledgebase of interatomic models
E. Tadmor (2011)
10.1016/J.SUSC.2015.03.023
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
J. Wellendorff (2015)
10.1057/palgrave.jors.2601183
Numerical Optimization
D. Smith (2001)
Matplotlib : A 2 D graphics environment
D HunterJ (2007)
10.1021/CS400875K
Remote Activation of Chemical Bonds in Heterogeneous Catalysis
Anton M. H. Rasmussen (2014)
10.1103/PHYSREVE.61.6165
Constrained systems and statistical distribution
Melchionna (2000)
10.1103/PHYSREVB.54.7830
Infrared intensities and Raman-scattering activities within density-functional theory.
Porezag (1996)
Essentials of Computational Chemistry
Christopher J. Cramer (2004)
10.1103/PHYSREVLETT.68.2512
Landauer formula for the current through an interacting electron region.
Meir (1992)
10.1103/PHYSREVB.85.235149
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
J. Wellendorff (2012)
USPEX — Evolutionary crystal structure prediction Comput
Bligaard T ó hannesson G (2006)
Computer Simulation of Rare Events and Dynamics of Classical and Quantum Condensed-Phased Systems
Hannes Jónsson
10.1109/MCSE.2011.36
Python for Scientists and Engineers
K. J. Millman (2011)
10.1002/AENM.201400915
New Light‐Harvesting Materials Using Accurate and Efficient Bandgap Calculations
Ivano E. Castelli (2015)
10.1103/PHYSREVA.34.2499
Constant-pressure equations of motion.
Hoover (1986)
10.1016/J.CPC.2010.04.018
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev (2010)
10.1063/1.3382344
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
S. Grimme (2010)
10.1007/s11244-013-0161-8
Global Optimization of Adsorbate–Surface Structures While Preserving Molecular Identity
A. A. Peterson (2013)
10.1557/MRS.2012.93
Contributions of the embedded-atom method to materials science and engineering
S. Foiles (2012)
10.1080/14786437008238472
Electrical resistance of disordered one-dimensional lattices
R. Landauer (1970)
10.1109/MCSE.2007.58
Python for Scientific Computing
T. E. Oliphant (2007)
10.1063/1.1329672
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
G. Henkelman (2000)
NIST Standard Reference Database Number 69
P. Linstrom (2005)
Knowledgebase of interatomic models
10.1103/PhysRevB.80.195112
Localized atomic basis set in the projector augmented wave method
A. H. Larsen (2009)
10.1016/J.CPC.2009.07.007
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze (2009)
10.1063/1.4886337
A genetic algorithm for first principles global structure optimization of supported nano structures.
L. Vilhelmsen (2014)
10.1039/C5CY01332A
Identifying systematic DFT errors in catalytic reactions
R. Christensen (2015)
10.1103/PHYSREVB.67.026103
Reply to “Comment on ‘Energy and pressure versus volume: Equations of state motivated by the stabilized jellium model’ ”
A. Alchagirov (2003)
10.1002/wcms.1159
cp2k: atomistic simulations of condensed matter systems
Jürg Hutter (2014)
10.1063/1.445869
Comparison of simple potential functions for simulating liquid water
W. Jorgensen (1983)
An overview of the Amber biomolecular package Wiley Interdiscip
Case D A Salomon-Ferrer R (2012)
10.1103/PHYSREVLETT.77.3865
Generalized Gradient Approximation Made Simple.
Perdew (1996)
10.1524/zkri.220.5.567.65075
First principles methods using CASTEP
S. J. Clark (2005)
10.1039/B305686D
Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
R. Johnston (2003)
10.1007/s11244-013-0181-4
Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion
Ivano E. Castelli (2013)
10.1016/J.Commatsci.2010.05.010
High-throughput electronic band structure calculations: Challenges and tools
W. Setyawan (2010)
10.1088/0022-3719/4/8/018
Direct calculation of the tunneling current
C. Caroli (1971)
10.1016/0039-6028(96)00816-3
A semi-empirical effective medium theory for metals and alloys
K. W. Jacobsen (1996)
10.1007/s11244-013-0160-9
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts
S. Lysgaard (2013)
10.1016/j.cpc.2009.06.022
Ab initio molecular simulations with numeric atom-centered orbitals
V. Blum (2009)
10.1109/MCSE.2007.55
Matplotlib: A 2D Graphics Environment
J. D. Hunter (2007)
10.1016/j.cpc.2006.07.020
USPEX - Evolutionary crystal structure prediction
C. Glass (2006)
10.1088/0953-8984/14/11/302
The SIESTA method for ab initio order-N materials simulation
J. M. Soler (2001)
10.1063/1.4947225
Pyridine adsorption and diffusion on Pt(111) investigated with density functional theory.
E. L. Kolsbjerg (2016)
10.1002/9780470050118.ecse109
Design Patterns
Cyril S. Ku (2008)
10.1103/PHYSREVB.54.11169
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Kresse (1996)
10.5006/0010-9312-23.12.371
Simplified Procedure for Constructing Pourbaix Diagrams
E. D. Verink (1967)
10.1103/PHYSREVLETT.45.1196
Crystal structure and pair potentials: A molecular-dynamics study
M. Parrinello (1980)
10.1039/b718768h
Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts.
H.-J. Freund (2008)
10.1103/PHYSREVLETT.108.126101
Systematic study of Au6 to Au12 gold clusters on MgO(100) F centers using density-functional theory.
L. Vilhelmsen (2012)
10.1007/BF00128336
MOPAC: A semiempirical molecular orbital program
J. J. Stewart (1990)
10.1039/C5CP00351B
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.
X. Andrade (2015)
10.1103/PHYSREVB.42.9458
Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films.
Brenner (1990)
10.1021/JP970984N
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
D. Wales (1997)
10.1103/PHYSREVB.54.17954
Edge state in graphene ribbons: Nanometer size effect and edge shape dependence.
Nakada (1996)
10.1063/1.1724816
Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems.
S. Goedecker (2004)
Ab initio molecular simulations with numeric atomcentered orbitals
Volker Blum (2009)
10.1103/PhysRevLett.104.136403
Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.
A. Bartók (2010)
10.1557/MRS.2012.94
Bond order potentials for fracture, wear, and plasticity
L. Pastewka (2012)
10.1063/1.881812
Understanding molecular simulation: from algorithms to applications
D. Frenkel (1996)
10.1063/1.2839275
Benchmark density functional theory calculations for nanoscale conductance.
M. Strange (2008)
10.1016/J.JCAT.2008.08.003
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
Glenn Jones (2008)
10.1103/PHYSREVB.58.7260
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
M. Elstner (1998)
10.1038/140382b0
Statistical Mechanics:
E. M. (1937)
10.1088/0953-8984/22/25/253202
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
J. Enkovaara (2010)
The Atomic Simulation Environment - A Python library for working with atoms
A. H. Larsen (2017)
10.1063/1.480204
Molecular N2 chemisorption—specific adsorption on step defect sites on Pt surfaces
C. E. Tripa (1999)
10.1103/PHYSREVLETT.58.1861
Green's-function approach to linear response in solids.
Baroni (1987)
10.1063/1.4704796
New accurate reference energies for the G2/97 test set.
Robin Haunschild (2012)
10.1142/9789812839664_0016
Nudged elastic band method for finding minimum energy paths of transitions
H. Jónsson (1998)
10.1098/RSPA.1924.0082
On the determination of molecular fields. —II. From the equation of state of a gas
J. Jones (1924)
10.1103/PhysRevB.87.205410
Screened empirical bond-order potentials for Si-C
L. Pastewka (2013)
Matplotlib : A 2 D graphics environment Comput
Skylaris C-K (2007)
Ab initio molecular simulations with numeric atom - centered orbitals Comput
Gehrke R Blum V (2009)
10.1016/J.SUSC.2015.05.024
Reactivity concepts at interfaces: Coupling theory with experiment
J. Greeley (2015)
10.1016/0098-3004(92)90029-Q
SUPCRT92: a software package for calculating the standard molal thermodynamic properties of minerals, gases, aqueous species, and reactions from 1 to 5000 bar and 0 to 1000 ° C
J. Johnson (1991)
10.1103/PHYSREV.34.57
Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels
P. Morse (1929)
10.1103/PHYSREVLETT.50.1285
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
M. Daw (1983)
10.1063/1.4823265
Making applications programmable
P. Dubois (1994)
10.1039/c4cp03133d
Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms.
P. Jensen (2014)
10.1103/PHYSREVB.85.235438
Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
K. Persson (2012)
10.1021/nl501205j
Atomic layer-by-layer deposition of Pt on Pd nanocubes for catalysts with enhanced activity and durability toward oxygen reduction.
S. Xie (2014)
10.1006/JCPH.1995.1039
Fast parallel algorithms for short-range molecular dynamics
S. Plimpton (1993)
10.1147/rd.441.0251
Spatial variation of currents and fields due to localized scatterers in metallic conduction
R. Landauer (2000)
10.1021/ct501155k
Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions.
Marko M Melander (2015)
10.1103/REVMODPHYS.87.897
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones (2015)
Design patterns: elements of reuseable object-oriented software
E. Gamma (1994)
10.1103/PHYSREVB.13.5188
SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS
H. J. Monkhorst (1976)
10.1016/j.commatsci.2009.07.013
Density-functional tight-binding for beginners
P. Koskinen (2009)
10.1103/PhysRevLett.75.288
Molecular geometry optimization with a genetic algorithm.
Deaven (1995)
10.1103/PHYSREVB.24.864
Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule
E. Wimmer (1981)
10.1016/J.SUSC.2014.03.021
Walking-like diffusion of two-footed asymmetric aromatic adsorbates on Pt(111)
G. Goubert (2014)
10.1103/PHYSREVLETT.88.255506
Combined electronic structure and evolutionary search approach to materials design.
G. H. Jóhannesson (2002)
10.1007/978-94-011-1812-5_5
Theory of the scanning tunneling microscope.
Tersoff (1985)
10.1103/PHYSREVLETT.102.073005
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data.
A. Tkatchenko (2009)
10.1063/1.4870397
mBEEF: an accurate semi-local Bayesian error estimation density functional.
J. Wellendorff (2014)
10.1126/SCIENCE.8346439
Genetic algorithms: principles of natural selection applied to computation.
S. Forrest (1993)
10.1063/1.4947024
A universal preconditioner for simulating condensed phase materials.
David Packwood (2016)
10.1016/S0010-4655(00)00065-5
High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application
R. A. Kendall (2000)
10.1007/BF01589116
On the limited memory BFGS method for large scale optimization
D. Liu (1989)
10.1103/PhysRevLett.95.216401
Bayesian error estimation in density-functional theory.
J. Mortensen (2005)
10.1016/j.cpc.2016.05.010
Amp: A modular approach to machine learning in atomistic simulations
Alireza Khorshidi (2016)
10.5860/choice.27-0936
Genetic Algorithms in Search Optimization and Machine Learning
D. Goldberg (1988)
10.1007/978-3-540-30474-6_47
Fast and Scalable Startup of MPI Programs in InfiniBand Clusters
Weikuan Yu (2004)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones (2015)
10.1090/S0025-5718-1980-0572855-7
Updating Quasi-Newton Matrices With Limited Storage
J. Nocedal (1980)
10.1093/bioinformatics/btt055
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Sander Pronk (2013)
10.1063/1.448118
Molecular dynamics with coupling to an external bath
H. Berendsen (1984)
10.1016/S0010-4655(00)00072-2
New algebraic formulation of density functional calculation
S. Ismail-Beigi (2000)
10.1021/ACS.CHEMMATER.5B00446
Accelerated DFT-Based Design of Materials for Ammonia Storage
P. Jensen (2015)
Numerical Optimization (Springer Series in Operations Research and Financial Engineering)
J. Nocedal (2000)
10.1039/c5cp00298b
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO₂ reduction.
S. Lysgaard (2015)
10.1103/PhysRevB.76.115117
Transmission eigenchannels from nonequilibrium Green's functions
M. Paulsson (2007)
Contributions of the embeddedatom method to materials science and engineering
Porezag D Elstner M (2012)
10.1007/bf00646086
Computer simulation of liquids
C. L. Brooks (1989)



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10.1007/978-3-319-63962-8_293-1
Big Semantic Data Processing in the Materials Design Domain
P. Lambrix (2019)
10.11588/heidok.00024519
Development of a modular quantum-chemistry framework for the investigation of novel basis functions
M. Herbst (2018)
10.1002/jcc.26389
Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers
Denis Mashkovtsev (2020)
10.1002/ADTS.201900098
A Ligand Field Molecular Mechanics Study of CO2-Induced Breathing in the Metal–Organic Framework DUT-8(Ni)
Patrick Melix (2019)
10.1016/J.ELECTACTA.2019.05.058
On the role of the surface charge plane position at Au(hkl)–BMImPF6 interfaces
Iuliia V. Voroshylova (2019)
10.1039/C8EE00210J
Activation of ultrathin SrTiO3 with subsurface SrRuO3 for the oxygen evolution reaction
A. R. Akbashev (2018)
10.1063/5.0004792
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
L. Ratcliff (2020)
10.1063/5.0012901
The CECAM electronic structure library and the modular software development paradigm.
Micael J. T. Oliveira (2020)
10.3390/molecules23112958
Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones Parameters for Water and to Study Solvation of TiO2 Nanoparticles
Asmus Ougaard Dohn (2018)
10.1063/5.0012815
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional.
Y. Yao (2020)
10.1016/j.jcat.2020.05.029
Linking low and high temperature NO oxidation mechanisms over Brønsted acidic chabazite to dynamic changes of the active site
Taha Salavati-fard (2020)
10.1039/c9cp04973h
Atomically dispersed platinum on low index and stepped ceria surfaces: phase diagrams and stability analysis.
X. Wang (2019)
10.1002/adts.201900015
ICET – A Python Library for Constructing and Sampling Alloy Cluster Expansions
Mattias AAngqvist (2019)
10.1038/sdata.2018.82
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
Kamal Choudhary (2018)
10.1039/c9cp03840j
Optimizing bidentate N-heterocyclic carbene ligands for the modification of late transition metal surfaces - new insights through theory.
Melanie C Börner (2019)
10.1021/acs.jctc.7b00621
Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.
A. Dohn (2017)
10.1063/1.5080298
The Lorentz sphere visualised.
S. Sturniolo (2019)
10.1063/1.5078432
Space partitioning of exchange-correlation functionals with the projector augmented-wave method.
H. Levämäki (2019)
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich (2020)
10.1038/s41598-019-42483-5
Network topological model of reconstructive solid-state transformations
V. A. Blatov (2019)
10.1063/1.5132332
Uncertainty quantification of DFT-predicted finite temperature thermodynamic properties within the Debye model.
P. Guan (2019)
10.1039/C8CP06567E
Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods.
M. Abedi (2019)
10.1016/j.cpc.2018.08.004
PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals
P. Koval (2019)
10.1016/j.commatsci.2019.109455
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials.
A. N. Ladines (2019)
10.1021/acs.jpcc.8b09598
An In Situ Surface-Enhanced Infrared Absorption Spectroscopy Study of Electrochemical CO2 Reduction: Selectivity Dependence on Surface C-Bound and O-Bound Reaction Intermediates
Y. Katayama (2019)
10.1002/wcms.1439
Making machine learning a useful tool in the accelerated discovery of transition metal complexes
H. Kulik (2020)
10.1063/1.5099204
Determining interface structures in vertically aligned nanocomposite films
Bonan Zhu (2019)
10.1063/1.5097553
Optical signatures of pentacene in soft rare-gas environments.
O. Stauffert (2019)
10.1038/s41467-020-15965-8
Tuning the activities of cuprous oxide nanostructures via the oxide-metal interaction
Wugen Huang (2020)
10.1080/00268976.2020.1798527
Ab initio studies of propane dehydrogenation to propene with graphene
A. M. Ukpong (2020)
10.1002/batt.201900152
Autonomous Discovery of Materials for Intercalation Electrodes
Felix T. Bölle (2020)
10.1063/5.0006002
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
Daniel G A Smith (2020)
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