On the public citation graph

DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

https://doi.org/10.1021/acs.jcim.1c00256

0 signed · 106 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(issn)1521-3773openalex-snapshot

Angewandte Chemie International Edition

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot

Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-topenalex-snapshot

Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<587::aid-jcc4>3.0.co;2-qopenalex-snapshot

Merck molecular force field. IV. conformational energies and geometries for MMFF94

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<616::aid-jcc5>3.0.co;2-xopenalex-snapshot

Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-xopenalex-snapshot

MMFF VI. MMFF94s option for energy minimization studies

inferredcites →https://doi.org/10.1002/aenm.201802994openalex-snapshot

Discovery of Calcium‐Metal Alloy Anodes for Reversible Ca‐Ion Batteries

inferredcites →https://doi.org/10.1002/anie.201402958openalex-snapshot

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

inferredcites →https://doi.org/10.1002/jcc.10216openalex-snapshot

Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking

inferredcites →https://doi.org/10.1002/wcms.1159openalex-snapshot

cp2k: atomistic simulations of condensed matter systems

inferredcites →https://doi.org/10.1007/10822.1573-4951openalex-snapshot

Journal of Computer-Aided Molecular Design

inferredcites →https://doi.org/10.1007/s10822-007-9142-yopenalex-snapshot

Computer-aided drug design: the next 20 years

inferredcites →https://doi.org/10.1016/0022-3093(95)00355-xopenalex-snapshot

Ab initio molecular dynamics for liquid metals

inferredcites →https://doi.org/10.1016/j.chemosphere.2020.127776openalex-snapshot

Unravelling phosphate adsorption on hydrous ferric oxide surfaces at the molecular level

inferredcites →https://doi.org/10.1016/j.commatsci.2016.05.020openalex-snapshot

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems

inferredcites →https://doi.org/10.1016/j.cpc.2004.12.014openalex-snapshot

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

inferredcites →https://doi.org/10.1016/j.jcat.2004.03.024openalex-snapshot

Styrene synthesis: in situ characterization and reactivity studies of unpromoted and potassium-promoted iron oxide model catalysts

inferredcites →https://doi.org/10.1016/j.jcat.2006.02.016openalex-snapshot

Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts

inferredcites →https://doi.org/10.1016/j.surfrep.2016.02.001openalex-snapshot

Iron oxide surfaces

inferredcites →https://doi.org/10.1016/j.susc.2012.12.012openalex-snapshot

A DFT study of the hematite surface state in the presence of H2, H2O and O2

inferredcites →https://doi.org/10.1016/j.triboint.2019.106140openalex-snapshot

Adhesion of lubricant on aluminium through adsorption of additive head-groups on γ-alumina: A DFT study

inferredcites →https://doi.org/10.1016/s0009-2614(99)01123-9openalex-snapshot

Replica-exchange molecular dynamics method for protein folding

inferredcites →https://doi.org/10.1016/s0040-6090(02)00787-3openalex-snapshot

Structure and morphology of aluminium-oxide films formed by thermal oxidation of aluminium

inferredcites →https://doi.org/10.1016/s0926-3373(02)00297-7openalex-snapshot

The removal of carbon monoxide by iron oxide nanoparticles

inferredcites →https://doi.org/10.1021/acs.jcim.5b00654openalex-snapshot

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation

inferredcites →https://doi.org/10.1021/acs.jctc.9b01183openalex-snapshot

MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films

inferredcites →https://doi.org/10.1021/acs.jpcc.5b10158openalex-snapshot

CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations

inferredcites →https://doi.org/10.1021/acs.jpcc.5b12144openalex-snapshot

Surface-Specific DFT + U Approach Applied to α-Fe2O3(0001)

inferredcites →https://doi.org/10.1021/acs.jpcc.7b01099openalex-snapshot

Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations

inferredcites →https://doi.org/10.1021/acs.jpcc.7b07340openalex-snapshot

Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

inferredcites →https://doi.org/10.1021/acs.jpcc.8b04108openalex-snapshot

Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations

inferredcites →https://doi.org/10.1021/acs.jpcc.8b10872openalex-snapshot

Tuning the Hematite (110) Surface Properties To Enhance Its Efficiency in Photoelectrochemistry

inferredcites →https://doi.org/10.1021/acs.jpclett.0c00300openalex-snapshot

Effect of the Ligand Binding Strength on the Morphology of Functionalized Gold Nanoparticles

inferredcites →https://doi.org/10.1021/acscatal.9b05103openalex-snapshot

Environment, Stability and Acidity of External Surface Sites of Silicalite-1 and ZSM-5 Micro and Nano Slabs, Sheets, and Crystals

inferredcites →https://doi.org/10.1021/issn.1549-9618openalex-snapshot

Journal of Chemical Theory and Computation

inferredcites →https://doi.org/10.1021/ja00051a040openalex-snapshot

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

inferredcites →https://doi.org/10.1021/jacs.0c07179openalex-snapshot

In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study

inferredcites →https://doi.org/10.1021/jp205995jopenalex-snapshot

Ordering and Oxygen Adsorption in Au–Pt/Pt(111) Surface Alloys

inferredcites →https://doi.org/10.1021/jp808945yopenalex-snapshot

Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction

inferredcites →https://doi.org/10.1021/jz200866sopenalex-snapshot

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

inferredcites →https://doi.org/10.1021/jz502319nopenalex-snapshot

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

inferredcites →https://doi.org/10.1021/jz502646dopenalex-snapshot

Computational Screening of 2D Materials for Photocatalysis

inferredcites →https://doi.org/10.1038/533452aopenalex-snapshot

1,500 scientists lift the lid on reproducibility

inferredcites →https://doi.org/10.1038/nchem.1192openalex-snapshot

Large-scale screening of hypothetical metal–organic frameworks

inferredcites →https://doi.org/10.1038/s41467-019-10981-9openalex-snapshot

Reactivity of shape-controlled crystals and metadynamics simulations locate the weak spots of alumina in water

inferredcites →https://doi.org/10.1038/s41524-017-0017-zopenalex-snapshot

A high-throughput framework for determining adsorption energies on solid surfaces

inferredcites →https://doi.org/10.1038/s41524-019-0175-2openalex-snapshot

Bayesian inference of atomistic structure in functional materials

inferredcites →https://doi.org/10.1039/1463-9084/1999openalex-snapshot

Physical Chemistry Chemical Physics

inferredcites →https://doi.org/10.1039/b914062jopenalex-snapshot

Growth of boehmite particles in the presence of xylitol: morphology oriented by the nest effect of hydrogen bonding

inferredcites →https://doi.org/10.1039/c3nr03686copenalex-snapshot

Control of the anisotropic shape of cobalt nanorods in the liquid phase: from experiment to theory… and back

inferredcites →https://doi.org/10.1039/c6cp04094bopenalex-snapshot

Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

inferredcites →https://doi.org/10.1063/1.1724816openalex-snapshot

Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems

inferredcites →https://doi.org/10.1063/1.2770708openalex-snapshot

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases

inferredcites →https://doi.org/10.1063/1.4964671openalex-snapshot

Accelerating the search for global minima on potential energy surfaces using machine learning

inferredcites →https://doi.org/10.1063/1.5135696openalex-snapshot

Parameter-free coordination numbers for solutions and interfaces

inferredcites →https://doi.org/10.1063/5.0038412openalex-snapshot

(Dis)Similarities of adsorption of diverse functional groups over alumina and hematite depending on the surface state

inferredcites →https://doi.org/10.1073/pnas.202427399openalex-snapshot

Escaping free-energy minima

inferredcites →https://doi.org/10.1080/00268979709482119openalex-snapshot

A hybrid Gaussian and plane wave density functional scheme

inferredcites →https://doi.org/10.1088/1361-648x/aa680eopenalex-snapshot

The atomic simulation environment—a Python library for working with atoms

inferredcites →https://doi.org/10.1088/1361-648x/aac743openalex-snapshot

Surface terminations of hematite ( α -Fe 2 O 3 ) exposed to oxygen, hydrogen, or water: dependence on the density functional theory methodology

inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

inferredcites →https://doi.org/10.1103/physrevb.84.014103openalex-snapshot

Screening for high-performance piezoelectrics using high-throughput density functional theory

inferredcites →https://doi.org/10.1126/science.1136800openalex-snapshot

Clustering by Passing Messages Between Data Points

inferredcites →https://doi.org/10.1126/science.285.5432.1368openalex-snapshot

Global Optimization of Clusters, Crystals, and Biomolecules

inferredcites →https://doi.org/10.1126/science.42.1074.161openalex-snapshot

The Proceedings of the National Academy of Sciences

inferredcites →https://doi.org/10.17226/25303openalex-snapshot

Reproducibility and Replicability in Science

inferredcites →https://doi.org/10.21105/joss.00205openalex-snapshot

hdbscan: Hierarchical density based clustering

inferredcites →https://doi.org/10.2174/156802610790232251openalex-snapshot

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

inferredcites →https://doi.org/10.2174/ctmc-15680266-615openalex-snapshot

Current Topics in Medicinal Chemistry

inferredcites →https://doi.org/10.4103/0022-3859.58943openalex-snapshot

Structure-based drug design and modern medicine

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4773126openalex-extracted

Screener and Enumerator with Force-Field Optimization (Seffo): Algorithm for Searching Adsorption Sites and Configurations on 2d Materials

inferred← citeshttps://doi.org/10.1002/cctc.202402099openalex-snapshot

Mechanistic Insights into Pt‐Catalyzed Glycerol Oxidation: Effects of pH and Potential

inferred← citeshttps://doi.org/10.1002/jcc.27355openalex-snapshot

Investigating the interplay between charge transfer and CO2 insertion in the adsorption of a NiFe catalyst for CO2 electroreduction on a graphite support through DFT computational approaches

inferred← citeshttps://doi.org/10.1007/s11244-021-01543-9openalex-snapshot

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

inferred← citeshttps://doi.org/10.1016/j.apsusc.2026.167352openalex-snapshot

First-principles study of chemical species adsorption and solid electrolyte interphase formation on defective sodium metal anodes

inferred← citeshttps://doi.org/10.1016/j.checat.2022.02.009openalex-snapshot

Autonomous high-throughput computations in catalysis

inferred← citeshttps://doi.org/10.1016/j.comptc.2022.113830openalex-snapshot

Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm

inferred← citeshttps://doi.org/10.1016/j.cpc.2023.108827openalex-snapshot

Xsorb: A software for identifying the most stable adsorption configuration and energy of a molecule on a crystal surface

inferred← citeshttps://doi.org/10.1016/j.cpc.2024.109440openalex-snapshot

Screener and enumerator with force-field optimization (SEFFO): Algorithm for searching adsorption sites and configurations on 2D materials

inferred← citeshttps://doi.org/10.1016/j.electacta.2026.148592openalex-snapshot

Grand-canonical DFT applied to the electro-oxidation of 5-hydroxymethylfurfural on (substituted) NiOOH(0001)

inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.11.273openalex-snapshot

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

inferred← citeshttps://doi.org/10.1016/j.physb.2025.417999openalex-snapshot

A high-throughput framework for predicting surface density of states from bulk electronic structure

inferred← citeshttps://doi.org/10.1016/j.surfin.2026.110930openalex-snapshot

Ab initio insights into diluent-driven interfacial reactivity in locally concentrated ionic liquid electrolytes at lithium metal

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00142openalex-snapshot

WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions

inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00379openalex-snapshot

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00474openalex-snapshot

HiMac: High-Throughput Initialization of Multidentate Adsorption Configurations for Geometry Relaxation and Transition-State Searches

inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c04216openalex-snapshot

Interfacial Electric Fields Drive Rearrangement of Adsorbed Cysteine and Electrolyte Ions on Au Electrodes

inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01790openalex-snapshot

Accelerating Computational Modeling of Reactant Adsorption through a Combined MACE+DFT Approach: Furfural on Cu Surfaces

inferred← citeshttps://doi.org/10.1021/acscatal.2c00594openalex-snapshot

How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?

inferred← citeshttps://doi.org/10.1021/acscatal.3c03292openalex-snapshot

Electrochemical Potential-Dependent Stability and Activity of MoS3 during the Hydrogen Evolution Reaction

inferred← citeshttps://doi.org/10.1021/acscatal.3c04929openalex-snapshot

Influence of Reaction Parameters on Nanogold-Catalyzed Glucose and Xylose Oxidation: A Joint Experimental and DFT Study

inferred← citeshttps://doi.org/10.1021/acscatal.5c05963openalex-snapshot

Defect-Engineered MoS 2 Supported Transition Metal Clusters for Electrochemical Reactions

inferred← citeshttps://doi.org/10.1038/s41467-024-47997-9openalex-snapshot

A human-machine interface for automatic exploration of chemical reaction networks

inferred← citeshttps://doi.org/10.1038/s41524-023-01065-wopenalex-snapshot

Machine-learning driven global optimization of surface adsorbate geometries

inferred← citeshttps://doi.org/10.1038/s41524-025-01630-5openalex-snapshot

AUGUR, a flexible and efficient optimization algorithm for identification of optimal adsorption sites

inferred← citeshttps://doi.org/10.1038/s41929-026-01501-2openalex-snapshot

Strain boosts propanol electrosynthesis from CO on copper

inferred← citeshttps://doi.org/10.1038/s44286-026-00361-8openalex-snapshot

An end-to-end framework for reactivity in heterogeneous catalysis

inferred← citeshttps://doi.org/10.1039/d5dd00331hopenalex-snapshot

Evaluating the transfer learning from metals to oxides with GAME-Net-Ox

inferred← citeshttps://doi.org/10.1063/5.0130368openalex-snapshot

Beyond single-crystal surfaces: The GAL21 water/metal force field

inferred← citeshttps://doi.org/10.1063/5.0229856openalex-snapshot

Black-box optimization technique for investigation of surface phase diagram

inferred← citeshttps://doi.org/10.1063/5.0282874openalex-snapshot

Multi-scale study of cobalt adsorption on TiO2 anatase (101): From DFT to force-field parameterization

inferred← citeshttps://doi.org/10.1088/1361-648x/ad14c8openalex-snapshot

Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy

inferred← citeshttps://doi.org/10.1107/s1600576725005230openalex-snapshot

Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach

inferred← citeshttps://doi.org/10.1208/s12248-025-01086-xopenalex-snapshot

Nitrosamines Risk Assessment for Biopharmaceutics Classification System Class IV Molecule Containing Immediate Release Products: Use of In-Silico Prediction Tools and Physiologically Based Pharmacokinetic Modeling

inferred← citeshttps://doi.org/10.2474/trol.19.11openalex-snapshot

Experimental and Theoretical Study on the Tribological Characteristics of Organophosphates on Metal Surfaces

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.