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Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
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Density Functional Studies of Coenzyme NADPH and Its Oxidized Form NADP+: Structures, UV–Vis Spectra, and the Oxidation Mechanism of NADPH
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Simplified Time‐Dependent DFT for all‐Atom Simulations of Second Harmonic Generation Responses: A Case Study on Photoswitchable Azobenzene Monolayers
inferred← citeshttps://doi.org/10.1002/jcc.70495openalex-snapshot
Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches
inferred← citeshttps://doi.org/10.1002/qua.26966openalex-snapshot
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry
inferred← citeshttps://doi.org/10.1002/smll.202205187openalex-snapshot
Histidine‐Mediated Synthesis of Chiral Cobalt Oxide Nanoparticles for Enantiomeric Discrimination and Quantification
inferred← citeshttps://doi.org/10.1002/smll.75403openalex-snapshot
Mg 2+ Ions as Interfacial Charge Bridges for Enhanced Photocatalytic Hydrogen Evolution in Poly(Heptazine Imide)
inferred← citeshttps://doi.org/10.1002/wcms.1493openalex-snapshot
Extended tight‐binding quantum chemistry methods
inferred← citeshttps://doi.org/10.1002/wcms.1695openalex-snapshot
Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems
inferred← citeshttps://doi.org/10.1007/978-3-031-00657-9_11openalex-snapshot
Computational Modelling of Supramolecular Polymers
inferred← citeshttps://doi.org/10.1007/s00894-026-06728-1openalex-snapshot
Integrated xTB and simplified Tamm–Dancoff analysis of composition-dependent electronic structure in GaInZnP/ZnSeyS1-y core/shell quantum dots with DFT and TDDFPT benchmarking
inferred← citeshttps://doi.org/10.1007/s12539-020-00395-3openalex-snapshot
Theoretical Research on Excited States: Ultraviolet and Fluorescence Spectra of Aromatic Amino Acids
inferred← citeshttps://doi.org/10.1007/s12539-020-00402-7openalex-snapshot
Ultra-Fast Computation of Excited-States Spectra for Large Systems: Ultraviolet and Fluorescence Spectra of Proteins
inferred← citeshttps://doi.org/10.1016/bs.arcc.2019.08.008openalex-snapshot
A comparison of methods for theoretical photochemistry: Applications, successes and challenges
inferred← citeshttps://doi.org/10.1016/j.cej.2024.154356openalex-snapshot
Strengthening the π-conjugation of lignin by constructing its ordered supramolecular structure
inferred← citeshttps://doi.org/10.1016/j.chemphys.2021.111425openalex-snapshot
Energy-based fragmentation contribution approach for calculating the fluorescence spectrum of biomacromolecules
inferred← citeshttps://doi.org/10.1016/j.chempr.2019.07.008openalex-snapshot
Electronic Circular Dichroism Spectroscopy of Proteins
inferred← citeshttps://doi.org/10.1016/j.dyepig.2023.111445openalex-snapshot
Structure and linkage assessment of T-shaped Pyrrolidine[60]Fullerene- and Isoxazoline[60]Fullerene-BODIPY-triarylamine hybrids
inferred← citeshttps://doi.org/10.1016/j.ica.2019.119119openalex-snapshot
Evaluation of the stereoselectivity for titanium(IV)-based coordination entities induced by the enantiopure diphenylethene-1,2-diamine ligand
inferred← citeshttps://doi.org/10.1016/j.jelechem.2021.114988openalex-snapshot
Al2O3 microparticles immobilized on glassy‑carbon electrode as catalytic sites for the electrochemical oxidation and high detectability of naproxen: Experimental and simulation insights
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2020.124567openalex-snapshot
Stabilization mechanism of arsenic-sulfide slag by density functional theory calculation of arsenic-sulfide clusters
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.107979openalex-snapshot
New insight into the mechanism of carbon dioxide activation on copper-based catalysts: A theoretical study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.123891openalex-snapshot
Investigating interactions between derivatives of graphene nanosheets and articaine for prolonged dental anesthetic effects: A multiscale modeling study
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00839openalex-snapshot
Quantum Chemical Calculations and Machine Learning Predictions Innovate Synthesis for High-Performance Optical Gold Nanorods
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b04092openalex-snapshot
Functional Nanoassemblies with Mirror-Image Chiroptical Properties Templated by a Single Homochiral DNA Strand
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00195openalex-snapshot
Chiroptical Properties in Thin Films of π-Conjugated Systems
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01502openalex-snapshot
CalcUS: An Open-Source Quantum Chemistry Web Platform
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02978openalex-snapshot
xTB-Based High-Throughput Screening of TADF Emitters: 747-Molecule Benchmark
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c03068openalex-snapshot
Data-Driven Design Guidelines for TADF Emitters from a High-Throughput Screening of 747 Molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00613openalex-snapshot
Atom Pair Contribution Method: Fast and General Procedure To Predict Molecular Formation Enthalpies
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00256openalex-snapshot
High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00990openalex-snapshot
A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00087openalex-snapshot
Simplified GW/BSE Approach for Charged and Neutral Excitation Energies of Large Molecules and Nanomaterials
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00144openalex-snapshot
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01788openalex-snapshot
An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00232openalex-snapshot
Hybrid Functional DFTB Parametrizations for Modeling Organic Photovoltaic Systems
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01482openalex-snapshot
Semiempirical Quantum Chemistry in the Age of ab initio Data and Differentiable Programming: I. Differentiable Molecular Orbital Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c01721openalex-snapshot
Cost-Effective Multi-Channel MolOrbImage for Machine-Learned Excited-State Properties of Practical Photofunctional Materials
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00168openalex-snapshot
Accelerating Excited-State Calculations of Large Systems with Restricted Boltzmann Machines
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00629openalex-snapshot
GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b00118openalex-snapshot
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements ( Z = 1–86)
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01176openalex-snapshot
GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01199openalex-snapshot
Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals
inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00264openalex-snapshot
Insights into Ergochromes of the Plant Pathogen Claviceps purpurea
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02362openalex-snapshot
Perspective on Simplified Quantum Chemistry Methods for Excited States and Response Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02395openalex-snapshot
Ultrafast Evaluation of Two-Photon Absorption with Simplified Time-Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02848openalex-snapshot
Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c04544openalex-snapshot
Photoinduced Nonadiabatic Dynamics of a Single-Walled Carbon Nanotube-Porphyrin Complex
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c08263openalex-snapshot
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c02956openalex-snapshot
How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum Chemistry─A Tutorial
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03189openalex-snapshot
Evaluating the Performance of the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT) to Compute One- and Two-Photon Absorption
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b10120openalex-snapshot
Vibrational Structure in Magnetic Circular Dichroism Spectra of Polycyclic Aromatic Hydrocarbons
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b03176openalex-snapshot
A Simplified Spin-Flip Time-Dependent Density Functional Theory Approach for the Electronic Excitation Spectra of Very Large Diradicals
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b08474openalex-snapshot
Are Fully Conjugated Expanded Indenofluorenes Analogues and Diindeno[n]thiophene Derivatives Diradicals? A Simplified (Spin-Flip) Time-Dependent Density Functional Theory [(SF-)sTD-DFT] Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c00643openalex-snapshot
Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c00267openalex-snapshot
Screening Efficient Tandem Organic Solar Cells with Machine Learning and Genetic Algorithms
inferred← citeshttps://doi.org/10.1021/acs.jpcc.3c07492openalex-snapshot
Atomistic Insight into the Growth of Chiral Gold Clusters: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02911openalex-snapshot
All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins
inferred← citeshttps://doi.org/10.1021/acs.jpclett.2c03698openalex-snapshot
Minimal Auxiliary Basis Set Approach for the Electronic Excitation Spectra of Organic Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c03193openalex-snapshot
Computing Excited States of Very Large Systems with Range-Separated Hybrid Functionals and the Exact Integral Simplified Time-Dependent Density Functional Theory (XsTD-DFT)
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b01130openalex-snapshot
Structural Motifs in Cold Ternary Ion Complexes of Hydroxyl-Functionalized Ionic Liquids: Isolating the Role of Cation–Cation Interactions
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02327openalex-snapshot
Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead
inferred← citeshttps://doi.org/10.1021/acs.organomet.0c00311openalex-snapshot
Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst
inferred← citeshttps://doi.org/10.1021/acsnano.1c09911openalex-snapshot
Directional Doping and Cocrystallizing an Open-Shell Ag 39 Superatom via Precursor Engineering
inferred← citeshttps://doi.org/10.1021/acsnano.2c12473openalex-snapshot
Cocrystallization of Two Negatively Charged Dimercaptomaleonitrile-Stabilized Silver Nanoclusters
inferred← citeshttps://doi.org/10.1021/acsnano.6c04232openalex-snapshot
Real-Time Electron–Electron Scattering Dynamics in Plasmonic Nanostructures
inferred← citeshttps://doi.org/10.1021/acsomega.1c02559openalex-snapshot
Hydrogen Bonds and n → π* Interactions in the Acetylation of Propranolol Catalyzed by Candida antarctica Lipase B: A QTAIM Study
inferred← citeshttps://doi.org/10.1021/acsomega.1c04347openalex-snapshot
MOLGENGO: Finding Novel Molecules with Desired Electronic Properties by Capitalizing on Their Global Optimization
inferred← citeshttps://doi.org/10.1021/jacs.6c05869openalex-snapshot
Photoregulated Structural Memory in Supramolecular Polymers
inferred← citeshttps://doi.org/10.1021/jacs.7b05833openalex-snapshot
Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation
inferred← citeshttps://doi.org/10.1021/jacs.9b03591openalex-snapshot
Accelerated Discovery of Organic Polymer Photocatalysts for Hydrogen Evolution from Water through the Integration of Experiment and Theory
inferred← citeshttps://doi.org/10.1021/jacs.9b07072openalex-snapshot
Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead–Lead Multiple-Bonding Character
inferred← citeshttps://doi.org/10.1038/s41467-022-28893-6openalex-snapshot
Small symmetry-breaking triggering large chiroptical responses of Ag70 nanoclusters
inferred← citeshttps://doi.org/10.1038/s41557-024-01696-6openalex-snapshot
Self-assembly of chiroptical ionic co-crystals from silver nanoclusters and organic macrocycles
inferred← citeshttps://doi.org/10.1038/s41598-025-99925-6openalex-snapshot
Semi-automated screening of azobezenes for solar energy storage using extended tight binding methods
inferred← citeshttps://doi.org/10.1038/s42004-020-0256-7openalex-snapshot
Mapping the optoelectronic property space of small aromatic molecules
inferred← citeshttps://doi.org/10.1038/s43246-026-01085-1openalex-snapshot
Quantum defects in carbon nanotubes as single-photon sources
inferred← citeshttps://doi.org/10.1038/s43588-024-00627-2openalex-snapshot
MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery
inferred← citeshttps://doi.org/10.1039/c6cc07071jopenalex-snapshot
Reversible formylborane/SO 2 coupling at a frustrated Lewis pair framework
inferred← citeshttps://doi.org/10.1039/c7cp00735copenalex-snapshot
Comprehensive theoretical study of all 1812 C 60 isomers
inferred← citeshttps://doi.org/10.1039/c7sc00601bopenalex-snapshot
Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules
inferred← citeshttps://doi.org/10.1039/c8fd00171eopenalex-snapshot
Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom
inferred← citeshttps://doi.org/10.1039/c8fd00197aopenalex-snapshot
Photocatalytically active ladder polymers
inferred← citeshttps://doi.org/10.1039/c8sc03616kopenalex-snapshot
Folding of unstructured peptoids and formation of hetero-bimetallic peptoid complexes upon side-chain-to-metal coordination
inferred← citeshttps://doi.org/10.1039/c8sc05710aopenalex-snapshot
Mapping binary copolymer property space with neural networks
inferred← citeshttps://doi.org/10.1039/c9fd00112copenalex-snapshot
Graphitic carbon nitrides as platforms for single-atom photocatalysis
inferred← citeshttps://doi.org/10.1039/c9sc03057copenalex-snapshot
Modular supramolecular dimerization of optically tunable extended aryl viologens
inferred← citeshttps://doi.org/10.1039/d0cp01821jopenalex-snapshot
What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host–guest interactions
inferred← citeshttps://doi.org/10.1039/d0py01569eopenalex-snapshot
Fine control of the molecular weight and polymer dispersity via a latent monomeric retarder
inferred← citeshttps://doi.org/10.1039/d0sc01026jopenalex-snapshot
What is the role of acid–acid interactions in asymmetric phosphoric acid organocatalysis? A detailed mechanistic study using interlocked and non-interlocked catalysts
inferred← citeshttps://doi.org/10.1039/d0se00985gopenalex-snapshot
Using high-throughput virtual screening to explore the optoelectronic property space of organic dyes; finding diketopyrrolopyrrole dyes for dye-sensitized water splitting and solar cells
inferred← citeshttps://doi.org/10.1039/d1an01619aopenalex-snapshot
Interrogation of solution conformation of complex macrocyclic peptides utilizing a combined SEC-HDX-MS, circular dichroism, and NMR workflow
inferred← citeshttps://doi.org/10.1039/d1sc02574kopenalex-snapshot
Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning
inferred← citeshttps://doi.org/10.1039/d2cp02375jopenalex-snapshot
Evaluating fast methods for static polarizabilities on extended conjugated oligomers
inferred← citeshttps://doi.org/10.1039/d2se00027jopenalex-snapshot
The potential scarcity, or not, of polymeric overall water splitting photocatalysts
inferred← citeshttps://doi.org/10.1039/d3cp04516aopenalex-snapshot
Second-order nonlinear optical properties of X-shaped pyrazine derivatives
inferred← citeshttps://doi.org/10.1039/d3cp06086aopenalex-snapshot
Combining low-cost electronic structure theory and low-cost parallel computing architecture
inferred← citeshttps://doi.org/10.1039/d3ma00518fopenalex-snapshot
Simulating excited states in metal organic frameworks: from light-absorption to photochemical CO 2 reduction
inferred← citeshttps://doi.org/10.1039/d4cp01487aopenalex-snapshot
Screening potential dye sensitizers for water splitting photocatalysts using a genetic algorithm
inferred← citeshttps://doi.org/10.1039/d4cp04179hopenalex-snapshot
Searching the chemical space of hetero-atom bridged norbornadienes
inferred← citeshttps://doi.org/10.1039/d4dd00355aopenalex-snapshot
Comparative analysis of search approaches to discover donor molecules for organic solar cells
inferred← citeshttps://doi.org/10.1039/d4qo02062fopenalex-snapshot
Hierarchical amplification of chirality in anion-coordinated tetrahedral cages
inferred← citeshttps://doi.org/10.1039/d5sc05749copenalex-snapshot
A unified active learning framework for photosensitizer design
inferred← citeshttps://doi.org/10.1039/d6cp01296eopenalex-snapshot
Δ-machine learning of triplet excitation energies in organic chromophores
inferred← citeshttps://doi.org/10.1039/d6nr01578fopenalex-snapshot
In silico screening of metal–organic frameworks for CO 2 photo-hydrogenation
inferred← citeshttps://doi.org/10.1039/d6ra06890aopenalex-snapshot
Substituent-controlled visible light photoisomerization and cyclodimerization of styryl pyrimidinones
inferred← citeshttps://doi.org/10.1063/1.4991798openalex-snapshot
A general intermolecular force field based on tight-binding quantum chemical calculations
inferred← citeshttps://doi.org/10.1063/1.4993215openalex-snapshot
Extension of the D3 dispersion coefficient model
inferred← citeshttps://doi.org/10.1063/1.5022466openalex-snapshot
An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics
inferred← citeshttps://doi.org/10.1063/1.5037665openalex-snapshot
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of the first hyperpolarizability
inferred← citeshttps://doi.org/10.1063/1.5063683openalex-snapshot
Rotational spectroscopy of chiral tetrahydro-2-furoic acid: Conformational landscape, conversion, and abundances
inferred← citeshttps://doi.org/10.1063/1.5080199openalex-snapshot
Nonlinear-response properties in a simplified time-dependent density functional theory (sTD-DFT) framework: Evaluation of excited-state absorption spectra
inferred← citeshttps://doi.org/10.1063/5.0003985openalex-snapshot
Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
inferred← citeshttps://doi.org/10.1063/5.0020543openalex-snapshot
Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation
inferred← citeshttps://doi.org/10.1063/5.0021955openalex-snapshot
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
inferred← citeshttps://doi.org/10.1063/5.0041233openalex-snapshot
Reliable transition properties from excited-state mean-field calculations
inferred← citeshttps://doi.org/10.1063/5.0063694openalex-snapshot
Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm
inferred← citeshttps://doi.org/10.1063/5.0076144openalex-snapshot
Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations
inferred← citeshttps://doi.org/10.1063/5.0084535openalex-snapshot
Machine learned calibrations to high-throughput molecular excited state calculations
inferred← citeshttps://doi.org/10.1063/5.0132417openalex-snapshot
An efficient protocol for excited states of large biochromophores
inferred← citeshttps://doi.org/10.1063/5.0132776openalex-snapshot
SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods
inferred← citeshttps://doi.org/10.1063/5.0136392openalex-snapshot
Electronic circular dichroism from real-time propagation in state space
inferred← citeshttps://doi.org/10.1063/5.0136844openalex-snapshot
Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems
inferred← citeshttps://doi.org/10.1063/5.0137838openalex-snapshot
A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86
inferred← citeshttps://doi.org/10.1063/5.0141686openalex-snapshot
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules
inferred← citeshttps://doi.org/10.1063/5.0158053openalex-snapshot
Determining best practices for using genetic algorithms in molecular discovery
inferred← citeshttps://doi.org/10.1063/5.0163842openalex-snapshot
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
inferred← citeshttps://doi.org/10.1063/5.0172373openalex-snapshot
An atom-in-molecule adaptive polarized valence single- ζ atomic orbital basis for electronic structure calculations
inferred← citeshttps://doi.org/10.1063/5.0206380openalex-snapshot
The eXact integral simplified time-dependent density functional theory (XsTD-DFT)
inferred← citeshttps://doi.org/10.1063/5.0276043openalex-snapshot
Self-consistent equations for nonempirical tight-binding theory
inferred← citeshttps://doi.org/10.1073/pnas.2210811120openalex-snapshot
Charge transfer as a mechanism for chlorophyll fluorescence concentration quenching
inferred← citeshttps://doi.org/10.1080/00268976.2018.1510141openalex-snapshot
Extension of the element parameter set for ultra-fast excitation spectra calculation (sTDA-xTB)
inferred← citeshttps://doi.org/10.1093/pnasnexus/pgaf329openalex-snapshot
Stereochemistry-aware string-based molecular generation
inferred← citeshttps://doi.org/10.1101/2023.05.24.542082openalex-snapshot
MISATO - Machine learning dataset of protein-ligand complexes for structure-based drug discovery
inferred← citeshttps://doi.org/10.1103/physrevb.101.115132openalex-snapshot
Locality meets machine learning: Excited and ground-state energy surfaces of large systems at the cost of small ones
inferred← citeshttps://doi.org/10.1126/science.aaz7949openalex-snapshot
Emergence of complexity in hierarchically organized chiral particles
inferred← citeshttps://doi.org/10.1126/science.ads0901openalex-snapshot
Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells
inferred← citeshttps://doi.org/10.14393/ufu.te.2022.579openalex-snapshot
Utilização de métodos computacionais para descrever a interação da quitosana com contaminantes
inferred← citeshttps://doi.org/10.1561/2200000115openalex-snapshot
Artificial intelligence for science in quantum, atomistic, and continuum systems
inferred← citeshttps://doi.org/10.21203/rs.3.rs-10268083/v1openalex-snapshot
Surrogate-Free Inverse Design of High-IP/High-EA Polyimide Constitutional Repeating Units with In-Loop Semiempirical Quantum Scoring
inferred← citeshttps://doi.org/10.25259/ajc_57_2026openalex-snapshot
Electronic circular dichroism prediction on monomeric and dimeric γ-lactone derivatives: An important role of conformational averaging
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-swkw9openalex-snapshot
Excited-state properties for extended systems: Efficient hybrid density functional methods.
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-s5fkjopenalex-snapshot
The potential scarcity, or not, of polymeric overall water splitting photocatalysts
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-s5fkj-v2openalex-snapshot
The potential scarcity, or not, of polymeric overall water splitting photocatalysts
inferred← citeshttps://doi.org/10.3390/chemistry7020063openalex-snapshot
Dynamical Resolution of QM/MM Near-UV Circular Dichroism Spectra of Low-Symmetry Systems
inferred← citeshttps://doi.org/10.3390/iecc_2018-05248openalex-snapshot
An electronic investigation into the physical, chemical and thermochemical properties of Niobium nanoclusters.
inferred← citeshttps://doi.org/10.3390/molecules24091720openalex-snapshot
QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra
inferred← citeshttps://doi.org/10.7717/peerj-pchem.11openalex-snapshot
Chemical space exploration: how genetic algorithms find the needle in the haystack
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