yusuke1997/dblp-id-title huggingface dataset:
Holographic Reduction: A Domain Changed Application and its Partial Converse Theorems
A Framework for Situated Interaction with Augmented Surfaces
Preface to the Topic of Formal Methods and Their Applications
Reinforcement-learning-based Adversarial Attacks Against Vulnerability Detection Models
Quantum Pushdown Automata with Classical Stack and Tape Head
AL-SMC: Optimizing Statistical Model Checking by Automatic Abstraction and Learning
Counterexample-guided Spatial Flow Model Checking Methods for C Code
Automatic Generation of Large-Granularity Pull Request Description
Editorial: Information and Systems Security
Formal Verification of a Consensus Algorithm in the Heard-Of Model
Supplementing Product Families with Behaviour
Locally Regressive Projections
Preface to the Special Issue on Software Quality Assurance in the Era of Large Language Models
Preface to the Special Issue on System and Cyberspace Security
Combining Active and Semi-Supervised Learning for Video Compression
Desiderata for Languages to be Used in the Defnition of Reference Business Processes
Environment Support for Improving Software Development Processes: A Vision Influenced by the Work of Barry W. Boehm
Memory Optimization System for SGXv2 Trusted Execution Environment
Few-shot Incremental Learning with Textual Knowledge Embedding by Visual-language Model
Preface to Special Issue on Analysis and Verification of Intelligent Systems
A Framework for Interactive t-SNE Clustering
Insights and Analysis of Open-source License Violation Risks in LLMs Generated Code
Using Byzantine Fault-Tolerance to Improve Dependability in Federated Cloud Computing
Time-aware Knowledge Hypergraph Link Prediction
Preface to the Special Issue on Cloud-native Database Technologies and Systems
Database Translation Mechanism: Generating Data Dictionary for Relational Database
Contextual Probability and Neighbourhood Counting
Autonomous Learning System Towards Mobile Intelligence
TDL - Steps Beyond Giotto: A Case for Automated Software Construction
Exploration and Improvement of Capabilities of LLMs in Code Refinement Task
Application of Metamodel Inference with Large-Scale Metamodels
Enhanced Source Location Privacy Based on Random Perturbations for Wireless Sensor Networks
Assessing Disclosure Risk and Data Utility Trade-off in Transaction Data Anonymization
Recent Progress in Software Testing, Debugging and Analysis: A Survey
Time Series Data Cleaning under Multi-Speed Constraints
Program Derivation and Mechanized Verification of Imperative Dynamic Programming Algorithms
Preface to the Special Issue on Robust Machine Learning for Open Scenarios
Mining Gene Expression Data using Domain Knowledge
Illumination Morphing: Generating a Smooth Change of Illumination between Two Color Images
Multi-granularity Inter-class Correlation Based Contrastive Learning for Open Set Recognition
PG-RAC: PostgreSQL-based Database with Shared Cache for Multi-write Transaction
Reducing Transaction Processing Latency in Hardware Transactional Memory-based Database with Non-volatile Memory
Type Directed Semantics for the Calculus of Looping Sequences
Multimodal Data Encoding and Compression in Apache IoTDB
Raft with Out-of-Order Executions
GC-MCR: Directed Graph Constraint-guided Concurrent Bug Detection Method
From Formal Semantics to Executable Models: A Pragmatic Approach to Model-Driven Development
Hyperbolic Dependency Tree Visualization for Parser Evaluation
Underground Application Collection Method Based on Spiking Traffic Analysis
Self-attention Hypergraph Pooling Network
Flip-Book Visualization of Dynamic Graphs
Similarity-Based Diff, Three-Way Diff and Merge
Editorial: Internetware of the Age
Refinement-based Modeling and Formal Verification for Multiple Secure Partitions of TrustZone
Branching Strategy Selection Approach Based on Vivification Ratio
Open Source Software Supply Chain for Reliability Assurance of Operating Systems
An Effective Way to Neighborhood Construction for MAGA
Exploit-oriented Automated Information Leakage
On Strings with Trivial Kolmogorov Complexity
Multimodal Pre-training Method for Vision-language Understanding and Generation
Effcient Mining of Heterogeneous Star-Structured Data
CHECKERDROID : Automated Quality Assurance for Smartphone Applications
Preface to the Special Issue on Data Management and Analysis Technique Supporting AI
Static Checking of Array Index Out-of-Bounds Defects in C Programs Based on Taint Analysis
A Meta-Model for Model-Driven Web Development
Text-driven Face Image Generation and Manipulation via Multi-level Residual Mapper
Reasoning in Medical and Tutoring Systems: A Decidable First-Order Temporal Paraconsistent Non-Commutative Logic
Feature-Oriented System Design and Engineering
3DRC Visualizations to Support the Reconciliation of Diverging Project Views
Positive Aspects of Noise Effect on Quantum Correlations
Confidentiality Protection in Cloud Computing Systems
An Internetware Based Approach to Building Web Page Integration Applications for Mobile Devices
Secure System Modeling: Integrating Security Attacks with Statecharts
Efficient Model Checking for Duration Calculus?
A Meta-Modeling Approach for Autonomous Driving Scenario Based on STTD
Preface to the Special Issue on Formal Methods and Applications
Attentiveness: Design for Reactivity at Scale
Methods for the Development of Distributed Real-Time Embedded Systems Using VDM
Understanding Cognition through Synthesis and Analysis
Experimental Study of Concurrency Control Algorithms in Main-memory Database Systems
Analysis of Real-time Embedded Multi-core Systems Based on Prioritized Time Petri Nets
Accelerator Virtualization Framework Based on Inter-VM Exitless Communication
Coordinated Recovery of Middleware Services: A Framework and Experiments
Local Semantic Structure Captured and Instance Discriminated by Unsupervised Hashing
Text-based Person Search via Virtual Attribute Learning
Exploiting Ontology for Software License Agreements
Rent-or-Buy Network Design Problem and the Sample-Augment Algorithm: A Survey
Description Logics are Hybrid Multi-Modal Logics
A Secure Multi-party Data Federation System
A Process Programmer Looks at the Spiral Model: A Tribute to the Deep Insights of Barry W. Boehm
Stochastic Fragments: A Framework for the Exact Reduction of the Stochastic Semantics of Rule-Based Models
Fault-Based Conformance Testing in Practice
Attribute Selection for Numerical Databases that Contain Correlations
Deep Learning-Based Hybrid Fuzz Testing
Visualization for Knowledge Graph Based on Education Data
Software Evolution for Moving into and Moving within Internetware Paradigm
Elastic Scaling Method for Multi-tenant Databases Based on Hybrid Workload Prediction Model
Structurally-Enhanced Approach for Automatic Code Transformation
Applying Value-Based Software Process: An ERP Example
Data Partitioning and Redundancy Management for Robust Multi-Tenancy SaaS
Software Development Cost Modeling and Estimation Through a UNSW Lens
Algorithms for Quantum Branching Programs Based on Fingerprinting
QoS-Aware Replication in Service Composition
Multimodal Data Fusion for Few-shot Named Entity Recognition Method
Coq Formalization of ZFC Set Theory for Teaching Scenarios
Text-to-image Generation Based on Conditional Semantic Augmentation
FS-Net: Frequency Statistical Network for Temporal Knowledge Graph Reasoning
Editorial of the Special Issue on Software Modelling and Meta-Modelling
A Cooperation Framework Towards the Internet of Applications
Manifold Learning: Generalization Ability and Tangent Proximity
Evolution of Business Documents Based on UN/CEFACT's Core Components
FirmDep: Embedded Application Rehosting Assisted} with Dynamic Analysis
A Little Synopsis on Streams, Stream Processing Functions, and State-Based Stream Processing
Dynamic Reconfiguration of Event Driven Architecture Using Reflection and Higher-Order Functions
Modular Church-Rosser Modulo: The Complete Picture
Entity-Centric Operations Modeling for Business Process Management: A Multidisciplinary Review of the State-of-the-Art
Exploration of Linked Anomalies in Sensor Data for Suspicious Behavior Detection
Art and Chartjunk: A Guide for NEUVis
Living Models - Ten Principles for Change-Driven Software Engineering
Linear Time Baire Hierarchical Clustering for Enterprise Information Retrieval
Node Embedding Research Over Temporal Graph
Distinguishability and Copiability of Programs in General Process Theories
Modeling the Value-Based Software Process with Object-Petri-Nets
Random Event Structures
Comparative Evaluation of Model Transformation Specification Approaches
Predicting Network Security Situation Based on a Combination Model of Multiple Neural Networks
Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions
Fast, approximate algorithm for detection of solvent-inaccessible atoms
Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells
A charge analysis derived from an atomic multipole expansion
Ab initio quantum mechanical study of the binding energies of human estrogen receptor with its ligands: An application of fragment molecular orbital method
Simulating GTP: Mg and GDP: Mg with a simple force field: A structural and thermodynamic analysis
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl
Chiral-selective etching effects on carbon nanotube growth at edge carbon atoms
Cover Image, Volume 41, Issue 8
Structure and electrochemical properties for complexes of nitrocompounds with inorganic ions: A theoretical approach
An ab initio force field for the cofactors of bacterial photosynthesis
Linear scaling local correlation approach for solving the coupled cluster equations of large systems
Computations of Colorings 7D-Hypercube's Hyperplanes for All Irreducible Representations
GPU accelerated numerical simulations of viscoelastic phase separation model
The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities
Effects of Electronic Structure of Adjacent Carbon on the Strength of C─F⋯H─F Organofluorine Hydrogen Bonds
Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models
Hydride transfer catalyzed by xylose isomerase: Mechanism and quantum effects
Realistic sampling of amino acid geometries for a multipolar polarizable force field
Reply to "Comment on Aromatic-Backbone Interactions in Model alpha-Helical Peptides"
A new chapter in the never ending story of cycloadditions: The puzzling case of SO 2 and acetylene
On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds
Taba: A Tool to Analyze the Binding Affinity
Replica exchange with guided annealing for accelerated sampling of disordered protein conformations
QuBiLS-MIDAS: A parallel free-software for molecular descriptors computation based on multilinear algebraic maps
Exploring the inhibition mechanism of SARS-CoV-2 main protease by ebselen: A molecular docking, molecular dynamics simulation and DFT approach
Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods
Generalized born model with a simple smoothing function
Calculation of absolute Raman scattering cross-sections using vibrational self-consistent field/vibrational configuration interaction wave functions
Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations
Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes
Ab initio calculations of the Ar-ethane intermolecular potential energy surface using bond function basis sets
Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio MO/statistical theory study
Optimization and analysis of force field parameters by combination of genetic algorithms and neural networks
Cover Image, Volume 40, Issue 30
Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights
σ versus π-radical: Tuning the electronic nature of neutral carbon (I) compounds with three non-bonding electrons
A new method applicable to study solid compounds with multiple polyhedral structures
Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods
Adaptive-numerical-bias metadynamics
Long-time scale simulations of virus-like particles from three human-norovirus strains
Metal-catalyzed alkyne oxidation/C-H functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivity
Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method
ParaCopasi: A package for parallel biochemical simulation and analysis
Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study
Computing ensembles of transitions from stable states: Dynamic importance sampling
The Cu 2 O 2 torture track for a real-life system: [Cu 2 (btmgp) 2 O 2 ] 2+ oxo and peroxo species in density functional calculations
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes
Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation
Valence and extra-valence orbitals in main group and transition metal bonding
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations
Conformational dynamics of cathepsin D and binding to a small-molecule BACE1 inhibitor
Theoretical studies on electron delocalization in diaminoguanidine
A size-modified poisson-boltzmann ion channel model in a solvent of multiple ionic species: Application to voltage-dependent anion channel
Symmetrization of the AMBER and CHARMM force fields
Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clusters
Splitting multiple bonds: A comparison of methodologies on the accuracy of bond dissociation energies
Computational developments in generalized valence bond calculations
Efficient hierarchical models for reactivity of organic layers on semiconductor surfaces
Spin-inversion mechanisms in O2 binding to a model heme complex revisited by density function theory calculations
The performance of density functional and wavefunction-based methods for 2D and 3D structures of Au 10
Ligand-stabilized heteronuclear diatomics of group 13 and 15
Quantum molecular mechanics - a noniterative procedure for the fast Ab Initio calculation of closed shell systems
Nontotally symmetric trifurcation of an S N 2 reaction pathway
Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory
Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors
A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field
Molecular dynamics study of taxadiene synthase catalysis
Theoretical study of ester enolate-imine condensation route to -lactams
Mechanistic insight on water and substrate catalyzed the synthesis of 3-(1H-indol-3-yl)-2-(4-methoxybenzyl)isoindolin-1-one: Driving by noncovalent interactions
Mechanisms of the cascade synthesis of substituted 4-amino-1, 2, 4-triazol-3-one from huisgen zwitterion and aldehyde hydrazone: A DFT study
LS-VISM: A software package for analysis of biomolecular solvation
Inter- and intramolecular CF···c˭o interactions on aliphatic and cyclohexane carbonyl derivatives
Two novel semiconducting B2CO monolayers with high carrier mobilities
Molecular mechanics and ab initio calculations on cyclopentadienyl cations
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study
IMSPeptider: A computational peptide collision cross-section area calculator based on a novel molecular dynamics simulation protocol
Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation models
Theoretical study on the isomeric structures and the stability of silylenoid (Tsi)Cl2SiLi (Tsi = C(SiMe3)3)
EDA-NOCV analysis of carbene-borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal-dinitrogen system
IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems
Factors affecting the computation of the 13 C shielding in disaccharides
Accurate estimation of solvation free energy using polynomial fitting techniques
Fast calculation of DNMR spectra on CUDA-enabled graphics card
Force and Cirial of Torsional-Angle-Dependent Potentials
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue
Investigating proton tunneling dynamics in the time-dependent Schrödinger equation
Symmetry calculation for molecules and transition states
Cover Image, Volume 40, Issue 23
A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force field
Spherical symmetric diffusion problem
Development of a multipoint model for sulfur in proteins: A new parametrization scheme to reproduce high-level ab initio interaction energies
The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies
Theoretical study of 1, 3-dipolar cycloadditions of nitrone and fulminic acid with substituted ethylenes
Prediction of densities for solid energetic molecules with molecular surface electrostatic potentials
Comparative performance of MM3(92) and two TINKERTM MM3 versions for the modeling of carbohydrates
Performance of the general amber force field in modeling aqueous POPC membrane bilayers
Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation
Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD)
Computing infrared spectra of proteins using the exciton model
Theoretical approaches for predicting the color of rigid dyes in solution
Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and I
Validation of nitroxyl spin-label force-field parameters through molecular dynamics simulations
Radial-template approach for accurate density representation in computational quantum theory
Vorticity: Simplifying the analysis of the current density
SSC: A tool for constructing libraries for systematic screening of conformers
Improvement of parallelization performance of GAMESS: Global sum and (semi-)direct integral calculation in multireference perturbation calculation
An AM1 semiempirical study of host-guest complexation in hemicarcerand complexes
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory
Experiences and practical hints on using the DDRP method, illustrated by the example of the H 2 + H reaction
DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules
Structure and dynamics of hydrated NH4+: An ab initio QM/MM molecular dynamics simulation
Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory
An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion Pairs
Origin of structure and stability of M@C 18 (M = Cu, Ag, and Au) complexes with D 9h point group
Comparison of the periodic slab approach with the finite cluster description of metal-organic interfaces at the example of PTCDA on Ag(110)
NMR shielding constants of CuX, AgX, and AuX (X = F, Cl, Br, and I) investigated by density functional theory based on the douglas-kroll-hess hamiltonian
Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane
Relativistic (SR-ZORA) quantum theory of atoms in molecules properties
The minimized dead-end elimination criterion and its application to protein redesign in a hybrid scoring and search algorithm for computing partition functions over molecular ensembles
Branched polyethyleneimine: CHARMM force field and molecular dynamics simulations
Theoretical investigation on the transportation behavior of molecular wires with redox reaction
Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization
Empirical bond-order potential for hydrocarbons: Adaptive treatment of van der Waals interactions
MonteCarbo: A software to generate and dock multifunctionalized ring molecules
Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determination
Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces
TiS 2 and ZrS 2 single- and double-wall nanotubes: First-principles study
Bonding situation in isolable silver(I) carbonyl complexes of the Scorpionates
Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamics
Influence of the dipolar interactions on the relative stability in spin crossover systems
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO 2 . Effect of the basis set in QCT
Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model
A method to apply bond-angle constraints in molecular dynamics simulations
In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts
Accurate density functional theory description of binding constants and NMR chemical shifts of weakly interacting complexes of C 60 with corannulene-based molecular bowls
Reactive force fields for proton transfer dynamics
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods
Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distance
Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants
Electronic structure and thermochemical properties of silicon-doped lithium clusters Li n Si 0/+ , n = 1-8: New insights on their stability
An investigation of the quantum chemical description of the ethylenic double bond in reactions: II. Insertion of ethylene into a titanium-carbon bond
Effects of the Cutoff Center on the MEan Potential and Pair Distribution Functions in Liquid Water
Dipole preserving and polarization consistent charges
Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptor
Adaptive approach for nonlinear sensitivity analysis of reaction kinetics