Institution · Molecular Sciences Software Institute
Most cited papers from Molecular Sciences Software Institute
What are the most cited papers from Molecular Sciences Software Institute?
The most cited paper from Molecular Sciences Software Institute is "New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community" (Benjamin P. Pritchard, Doaa Altarawy, Brett Didier et al., 2019), with 2,401 citations. Next come "P SI4 1.4: Open-source software for high-throughput quantum chemistry" (1,067) and "The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry" (379).
Showing 49 of 49 papers. Every paper with more than 13 citations is listed.
| # | Paper | ||
|---|---|---|---|
| 1 | New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community Benjamin P. Pritchard, Doaa Altarawy, Brett Didier et al. · Journal of Chemical Information and Modeling | 10 Oct 2019 | 2,401 |
| 2 | P SI4 1.4: Open-source software for high-throughput quantum chemistry Daniel G. A. Smith et al. · The Journal of Chemical Physics | 13 May 2020 | 1,067 |
| 3 | The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry Giovanni Li Manni et al. · Journal of Chemical Theory and Computation | 22 May 2023 | 379 |
| 4 | DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science Andrew M. Teale et al. · Physical Chemistry Chemical Physics | 2022 | 287 |
| 5 | Best Practices for Alchemical Free Energy Calculations [Article v1.0] Antonia S.J.S. Mey, Bryce K. Allen, Hannah E. Bruce Macdonald et al. · Living Journal of Computational Molecular Science | 2020 | 287 |
| 6 | Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field Yudong Qiu, Daniel G. A. Smith, Simon A. Boothroyd et al. · Journal of Chemical Theory and Computation | 22 Sep 2021 | 175 |
| 7 | Composition and structure of the shallow subsurface of Ceres revealed by crater morphology Michael T. Bland, C. A. Raymond, Paul Michael Schenk et al. · Nature Geoscience | 29 Jun 2016 | 142 |
| 8 | Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science Anna I. Krylov, Theresa L. Windus, Taylor Barnes et al. · The Journal of Chemical Physics | 8 Nov 2018 | 107 |
| 9 | Benchmarking Magnetizabilities with Recent Density Functionals Susi Lehtola, Maria Dimitrova, Heike Fliegl et al. · Journal of Chemical Theory and Computation | 18 Feb 2021 | 103 |
| 10 | The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data Daniel G. A. Smith, Doaa Altarawy, Lori A. Burns et al. · Wiley Interdisciplinary Reviews Computational Molecular Science | 31 Jul 2020 | 98 |
| 11 | Real-Time Evolution for Ultracompact Hamiltonian Eigenstates on Quantum Hardware Katherine Klymko, Carlos Mejuto-Zaera, Stephen J. Cotton et al. · PRX Quantum | 3 May 2022 | 88 |
| 12 | PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces Adam S. Abbott, Justin M. Turney, Boyi Zhang et al. · Journal of Chemical Theory and Computation | 17 Jun 2019 | 77 |
| 13 | ChemML : A machine learning and informatics program package for the analysis, mining, and modeling of chemical and materials data Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy et al. · Wiley Interdisciplinary Reviews Computational Molecular Science | 30 Jan 2020 | 71 |
| 14 | The need to implement FAIR principles in biomolecular simulations Rommie Elizabeth Amaro et al. · Nature Methods | Apr 2025 | 67 |
| 15 | MBX: A many-body energy and force calculator for data-driven many-body simulations Marc Riera, Chris Knight, Ethan F. Bull-Vulpe et al. · The Journal of Chemical Physics | Aug 2023 | 61 |
| 16 | Free and open source software for computational chemistry education Susi Lehtola, Antti J. Karttunen · Wiley Interdisciplinary Reviews Computational Molecular Science | 23 Mar 2022 | 57 |
| 17 | Sharing Data from Molecular Simulations M Abraham et al. · Journal of Chemical Information and Modeling | 17 Sep 2019 | 56 |
| 18 | ELSI — An open infrastructure for electronic structure solvers Victor Wen‐zhe Yu, Carmen Campos, William Harbutt Dawson et al. · Computer Physics Communications | 24 Jun 2020 | 55 |
| 19 | DQC: A Python program package for differentiable quantum chemistry Muhammad Kasim, Susi Lehtola, Sam M. Vinko · The Journal of Chemical Physics | 22 Feb 2022 | 52 |
| 20 | GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems Victor Wen‐zhe Yu, Jonathan E. Moussa, Pavel Kůs et al. · Computer Physics Communications | 31 Dec 2020 | 51 |
| 21 | Reduced‐scaling coupled cluster response theory: Challenges and opportunities T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté et al. · Wiley Interdisciplinary Reviews Computational Molecular Science | 8 Jan 2019 | 50 |
| 22 | Many recent density functionals are numerically ill-behaved Susi Lehtola, Miguel A. L. Marques · The Journal of Chemical Physics | 10 Oct 2022 | 48 |
| 23 | Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs Daniel G. A. Smith et al. · The Journal of Chemical Physics | 22 Nov 2021 | 47 |
| 24 | Driving torsion scans with wavefront propagation Yudong Qiu, Daniel G. A. Smith, Chaya Stern et al. · The Journal of Chemical Physics | 25 Jun 2020 | 47 |
| 25 | Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning Peter K. Eastman, Benjamin P. Pritchard, John D. Chodera et al. · Journal of Chemical Theory and Computation | 25 Sep 2024 | 41 |
| 26 | Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets Susi Lehtola · Journal of Chemical Theory and Computation | 6 Oct 2021 | 41 |
| 27 | Engineered thermalization and cooling of quantum many-body systems Mekena Metcalf, Jonathan E. Moussa, Wibe Albert de Jong et al. · eScholarship (California Digital Library) | May 2020 | 40 |
| 28 | The CECAM electronic structure library and the modular software development paradigm. Micael J. T. Oliveira et al. · LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) | 14 Jul 2020 | 40 |
| 29 | Gas-Phase Peroxyl Radical Recombination Reactions: A Computational Study of Formation and Decomposition of Tetroxides Vili-Taneli Salo, Rashid R. Valiev, Susi Lehtola et al. · The Journal of Physical Chemistry A | 16 Jun 2022 | 37 |
| 30 | Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism Susi Lehtola · Journal of Chemical Theory and Computation | 21 Apr 2023 | 36 |
| 31 | Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials Susi Lehtola · The Journal of Physical Chemistry A | 27 Apr 2023 | 32 |
| 32 | Spatial Contributions to Nuclear Magnetic Shieldings Rahul Kumar Jinger, Heike Fliegl, Radovan Bast et al. · The Journal of Physical Chemistry A | 19 Feb 2021 | 32 |
| 33 | Quantifying uncertainty in high-throughput density functional theory: A comparison of AFLOW, Materials Project, and OQMD Vinay I. Hegde, Christopher K. H. Borg, Zachary del Rosario et al. · Physical Review Materials | 30 May 2023 | 31 |
| 34 | Modeling Complex Solvent Effects on the Optical Rotation of Chiral Molecules: A Combined Molecular Dynamics and Density Functional Theory Study Ruhee D’Cunha, T. Daniel Crawford · The Journal of Physical Chemistry A | 8 Apr 2021 | 25 |
| 35 | Reproducibility of density functional approximations: How new functionals should be reported Susi Lehtola, Miguel A. L. Marques · The Journal of Chemical Physics | 19 Sep 2023 | 24 |
| 36 | Automatic Generation of Accurate and Cost-Efficient Auxiliary Basis Sets Susi Lehtola · Journal of Chemical Theory and Computation | 4 Sep 2023 | 23 |
| 37 | Roadmap on methods and software for electronic structure based simulations in chemistry and materials Volker Blüm et al. · Electronic Structure | 8 May 2024 | 22 |
| 38 | The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes Taylor Barnes, Eliseo Marin‐Rimoldi, Samuel Jay Ellis et al. · Computer Physics Communications | 26 Oct 2020 | 21 |
| 39 | Stochastic resolution of identity second-order Matsubara Green’s function theory Tyler Y. Takeshita, Wenjie Dou, Daniel G. A. Smith et al. · The Journal of Chemical Physics | 28 Jul 2019 | 20 |
| 40 | PNO++: Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory Ruhee D’Cunha, T. Daniel Crawford · Journal of Chemical Theory and Computation | 22 Dec 2020 | 18 |
| 41 | Energy-rate method and stability chart of parametric vibrating systems Reza Nakhaie Jazar, Mohammad Mahinfalah, Nina Mahmoudian et al. · Journal of the Brazilian Society of Mechanical Sciences and Engineering | Sep 2008 | 18 |
| 42 | Accurate Hellmann–Feynman forces from density functional calculations with augmented Gaussian basis sets Shivesh Pathak, I. Ema, Alex J. Lee et al. · The Journal of Chemical Physics | 20 Dec 2022 | 17 |
| 43 | Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities Caspar Jonas Schattenberg, Artur Wodyński, Hugo Åström et al. · The Journal of Physical Chemistry A | 15 Dec 2023 | 16 |
| 44 | Capturing non-local through-bond effects in molecular mechanics force fields I: Fragmenting molecules for quantum chemical torsion scans [Article v1.1] Chaya Stern, Christopher I. Bayly, Daniel G. A. Smith et al. · bioRxiv (Cold Spring Harbor Laboratory) | 28 Aug 2020 | 16 |
| 45 | Building capacity for undergraduate education and training in computational molecular science: A collaboration between the MERCURY consortium and the Molecular Sciences Software Institute Ashley Ringer McDonald, Jessica A. Nash, Paul S. Nerenberg et al. · International Journal of Quantum Chemistry | 4 Jul 2020 | 16 |
| 46 | Janus: An Extensible Open-Source Software Package for Adaptive QM/MM Methods Boyi Zhang, Doaa Altarawy, Taylor Barnes et al. · Journal of Chemical Theory and Computation | 19 Jun 2019 | 16 |
| 47 | ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code Jessica A. Nash, Taylor Barnes, Valerie Vaissier Welborn · The Journal of Open Source Software | 27 Oct 2020 | 15 |
| 48 | Hybrid DFT investigation of the energetics of Mg ion diffusion in α-MoO 3 Taylor Barnes, Liwen F. Wan, Paul R. C. Kent et al. · Physical Chemistry Chemical Physics | 2018 | 14 |
| 49 | BCL::Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization Oanh Vu, Jeffrey Mendenhall, Doaa Altarawy et al. · Journal of Computer-Aided Molecular Design | 6 Apr 2019 | 13 |
Citations are OpenAlex's own counts, from its 2026-09-23 snapshot, so the ranking can differ from Google Scholar or Web of Science. A paper is listed for an institution when any of its authors gave it as an affiliation; retracted papers and papers whose citation count cannot be traced to citing works are left out, and a preprint and the article it became are shown once. Release dates are OpenAlex's: where a source gave only a month or a year, that is what is shown. How the lists are chosen.