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#TitleJournalYearCitations
1Fast Parallel Algorithms for Short-Range Molecular DynamicsJournal of Computational Physics199535,279
2Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanesJournal of Computational Physics197718,418
3Volume of fluid (VOF) method for the dynamics of free boundariesJournal of Computational Physics198112,164
4Fronts propagating with curvature-dependent speed: Algorithms based on Hamilton-Jacobi formulationsJournal of Computational Physics198811,578
5Approximate Riemann solvers, parameter vectors, and difference schemesJournal of Computational Physics19818,613
6A perfectly matched layer for the absorption of electromagnetic wavesJournal of Computational Physics19948,574
7GROMACS: A message-passing parallel molecular dynamics implementationComputer Physics Communications19958,250
8A continuum method for modeling surface tensionJournal of Computational Physics19927,608
9Towards the ultimate conservative difference scheme. V. A second-order sequel to Godunov's methodJournal of Computational Physics19795,957
10Compact finite difference schemes with spectral-like resolutionJournal of Computational Physics19925,222
11Efficient Implementation of Weighted ENO SchemesJournal of Computational Physics19965,195
12A general method for numerically simulating the stochastic time evolution of coupled chemical reactionsJournal of Computational Physics19765,049
13Physics-informed neural networks: A deep learning framework for solving forward and inverse problems involving nonlinear partial differential equationsJournal of Computational Physics20194,963
14Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella samplingJournal of Computational Physics19774,897
15NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsComputer Physics Communications20104,740
16Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approachComputer Physics Communications20054,200
17BoltzTraP. A code for calculating band-structure dependent quantitiesComputer Physics Communications20064,184
18Solution of the implicitly discretised fluid flow equations by operator-splittingJournal of Computational Physics19863,992
19Efficient implementation of essentially non-oscillatory shock-capturing schemesJournal of Computational Physics19883,905
20A Level Set Approach for Computing Solutions to Incompressible Two-Phase FlowJournal of Computational Physics19943,887
21A fast algorithm for particle simulationsJournal of Computational Physics19873,849
22A brief introduction to PYTHIA 8.1Computer Physics Communications20083,740
23High resolution schemes for hyperbolic conservation lawsJournal of Computational Physics19833,432
24High-Re solutions for incompressible flow using the Navier-Stokes equations and a multigrid methodJournal of Computational Physics19823,361
25The Piecewise Parabolic Method (PPM) for gas-dynamical simulationsJournal of Computational Physics19843,220
26An introduction to PYTHIA 8.2Computer Physics Communications20153,174
27LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scalesComputer Physics Communications20223,106
28Full-potential, linearized augmented plane wave programs for crystalline systemsComputer Physics Communications19903,005
29wannier90: A tool for obtaining maximally-localised Wannier functionsComputer Physics Communications20082,947
30Solution of the Schrödinger equation by a spectral methodJournal of Computational Physics19822,939
31Boundary conditions for direct simulations of compressible viscous flowsJournal of Computational Physics19922,861
32AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of moleculesComputer Physics Communications19952,839
33Uniformly high order accurate essentially non-oscillatory schemes, IIIJournal of Computational Physics19872,676
34Efficient implementation of essentially non-oscillatory shock-capturing schemes, IIJournal of Computational Physics19892,675
35Simulating Free Surface Flows with SPHJournal of Computational Physics19942,614
36The numerical simulation of two-dimensional fluid flow with strong shocksJournal of Computational Physics19842,600
37Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculationsJournal of Computational Physics19832,558
38CONTIN: A general purpose constrained regularization program for inverting noisy linear algebraic and integral equationsComputer Physics Communications19822,557
39Application of a fractional-step method to incompressible Navier-Stokes equationsJournal of Computational Physics19852,545
40Numerical analysis of blood flow in the heartJournal of Computational Physics19772,544
41A constrained regularization method for inverting data represented by linear algebraic or integral equationsComputer Physics Communications19822,532
42Weighted Essentially Non-oscillatory SchemesJournal of Computational Physics19942,532
43Minuit - a system for function minimization and analysis of the parameter errors and correlationsComputer Physics Communications19752,478
44PLUMED 2: New feathers for an old birdComputer Physics Communications20142,454
45Relaxation of Crystals with the Quasi-Newton MethodJournal of Computational Physics19972,389
46A numerical method for solving incompressible viscous flow problemsJournal of Computational Physics19672,354
47Towards the ultimate conservative difference scheme. IV. A new approach to numerical convectionJournal of Computational Physics19772,323
48VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP codeComputer Physics Communications20212,308
49ABINIT: First-principles approach to material and nanosystem propertiesComputer Physics Communications20092,297
50Efficient estimation of free energy differences from Monte Carlo dataJournal of Computational Physics19762,280
51High-energy-physics event generation with PYTHIA 5.7 and JETSET 7.4Computer Physics Communications19942,254
52Fully multidimensional flux-corrected transport algorithms for fluidsJournal of Computational Physics19792,239
53NAMD2: Greater Scalability for Parallel Molecular DynamicsJournal of Computational Physics19992,222
54The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matricesJournal of Computational Physics19752,203
55Meep: A flexible free-software package for electromagnetic simulations by the FDTD methodComputer Physics Communications20102,195
56Flow patterns around heart valves: A numerical methodJournal of Computational Physics19722,186
57Ab initio molecular simulations with numeric atom-centered orbitalsComputer Physics Communications20092,170
58Variance based sensitivity analysis of model output. Design and estimator for the total sensitivity indexComputer Physics Communications20102,138
59CALYPSO: A method for crystal structure predictionComputer Physics Communications20122,085
60A survey of several finite difference methods for systems of nonlinear hyperbolic conservation lawsJournal of Computational Physics19782,078
61An arbitrary Lagrangian-Eulerian computing method for all flow speedsJournal of Computational Physics19742,061
62Local adaptive mesh refinement for shock hydrodynamicsJournal of Computational Physics19892,058
63A new algorithm for Monte Carlo simulation of Ising spin systemsJournal of Computational Physics19752,031
64Structural optimization using sensitivity analysis and a level-set methodJournal of Computational Physics20042,015
65Towards the ultimate conservative difference scheme. II. Monotonicity and conservation combined in a second-order schemeJournal of Computational Physics19741,975
66A front-tracking method for viscous, incompressible, multi-fluid flowsJournal of Computational Physics19921,972
67High-energy-physics event generation with Pythia 6.1Computer Physics Communications20011,932
68ShengBTE: A solver of the Boltzmann transport equation for phononsComputer Physics Communications20141,931
69Dispersion-Relation-Preserving Finite Difference Schemes for Computational AcousticsJournal of Computational Physics19931,929
70Adaptive mesh refinement for hyperbolic partial differential equationsJournal of Computational Physics19841,891
71Flux-corrected transport. I. SHASTA, a fluid transport algorithm that worksJournal of Computational Physics19731,890
72A spectral element method for fluid dynamics: Laminar flow in a channel expansionJournal of Computational Physics19841,886
73A Numerical Method for Solving Incompressible Viscous Flow ProblemsJournal of Computational Physics19971,866
74Flux vector splitting of the inviscid gasdynamic equations with application to finite-difference methodsJournal of Computational Physics19811,800
75A time-split nonhydrostatic atmospheric model for weather research and forecasting applicationsJournal of Computational Physics20081,789
76The Runge–Kutta Discontinuous Galerkin Method for Conservation Laws VJournal of Computational Physics19981,787
77FeynRules  2.0 — A complete toolbox for tree-level phenomenologyComputer Physics Communications20141,777
78Numerical integration for polyatomic systemsJournal of Computational Physics19921,761
79A Front-Tracking Method for the Computations of Multiphase FlowJournal of Computational Physics20011,744
80An atomic multiconfigurational Dirac-Fock packageComputer Physics Communications19801,713
81A simple boundary condition for unbounded hyperbolic flowsJournal of Computational Physics19761,683
82GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye modelComputer Physics Communications20041,598
83A Non-oscillatory Eulerian Approach to Interfaces in Multimaterial Flows (the Ghost Fluid Method)Journal of Computational Physics19991,587
84Electronic structure calculations of solids using the WIEN2k package for material sciencesComputer Physics Communications20021,582
85An updated version of wannier90: A tool for obtaining maximally-localised Wannier functionsComputer Physics Communications20141,561
86WannierTools: An open-source software package for novel topological materialsComputer Physics Communications20181,557
87Modeling Low Reynolds Number Incompressible Flows Using SPHJournal of Computational Physics19971,535
88Automated one-loop calculations in four and D dimensionsComputer Physics Communications19991,522
89A multiconfiguration relativistic DIRAC-FOCK programComputer Physics Communications19751,506
90The calculation of the potential of mean force using computer simulationsComputer Physics Communications19951,496
91Level Set Methods: An Overview and Some Recent ResultsJournal of Computational Physics20011,471
92Generating Feynman diagrams and amplitudes with FeynArts 3Computer Physics Communications20011,468
93Making best use of model evaluations to compute sensitivity indicesComputer Physics Communications20021,466
94A Multiscale Finite Element Method for Elliptic Problems in Composite Materials and Porous MediaJournal of Computational Physics19971,458
95PLUMED: A portable plugin for free-energy calculations with molecular dynamicsComputer Physics Communications20091,448
96Combined Immersed-Boundary Finite-Difference Methods for Three-Dimensional Complex Flow SimulationsJournal of Computational Physics20001,444
97Jacobian-free Newton–Krylov methods: a survey of approaches and applicationsJournal of Computational Physics20041,433
98A High-Order Accurate Discontinuous Finite Element Method for the Numerical Solution of the Compressible Navier–Stokes EquationsJournal of Computational Physics19971,422
99New High-Resolution Central Schemes for Nonlinear Conservation Laws and Convection–Diffusion EquationsJournal of Computational Physics20001,403
100GRASP: A general-purpose relativistic atomic structure programComputer Physics Communications19891,389