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Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
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inferred← citeshttps://doi.org/10.1021/acs.cgd.2c00449openalex-snapshot
Prediction of Crystal Structures and Mechanical Properties for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate
inferred← citeshttps://doi.org/10.1021/acs.cgd.7b00019openalex-snapshot
Weak Interactions Cause Packing Polymorphism in Pharmaceutical Two-Component Crystals. The Case Study of the Salicylamide Cocrystal
inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00533openalex-snapshot
Dispersion-Corrected Mean-Field Electronic Structure Methods
inferred← citeshttps://doi.org/10.1021/acs.chemrev.6b00446openalex-snapshot
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.6c00307openalex-snapshot
Elucidating the Oxygen-Activation Mechanism in Nonheme Mn II -, Fe II -, or Co II -Containing MOFs Mimicking Fe II /2-Oxoglutarate-Dependent Complexes
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00181openalex-snapshot
Noncovalent Quantum Machine Learning Corrections to Density Functionals
inferred← citeshttps://doi.org/10.1021/acs.jctc.1c00015openalex-snapshot
Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00958openalex-snapshot
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jctc.5c00599openalex-snapshot
Influences of Basis Set and Electronic Exchange-Correlation on Low-Frequency Vibrations and Stability of Paracetamol Polymorphs
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00021openalex-snapshot
AcceleratingAb InitioPath Integral Simulations via Imaginary Multiple-Timestepping
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00304openalex-snapshot
Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jctc.6c00750openalex-snapshot
Predictive Modeling of Paracetamol Polymorphs: Linking Basis Set and Hamiltonian Effects to an Optimized Quasi-Harmonic Lattice Dynamics Workflow
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01179openalex-snapshot
Composite and Low-Cost Approaches for Molecular Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jctc.7b01200openalex-snapshot
Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c05006openalex-snapshot
Multifidelity Statistical Machine Learning for Molecular Crystal Structure Prediction
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02439openalex-snapshot
Conformational Energy Benchmark for Longer n -Alkane Chains
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b05850openalex-snapshot
Multiple-Timestep ab Initio Molecular Dynamics Using an Atomic Basis Set Partitioning
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c07329openalex-snapshot
Computational Study of Aryl Transfer Mechanism from Oxygen toward Nitrogen Catalyzed by Acridinium Ion
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c01173openalex-snapshot
Computational 3D Models of Fe2+/3+-Aβ1–42 Complexes Associated with Alzheimer’s Disease
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5c01070openalex-snapshot
First-Principles Modeling of the Electronic and Optical Properties of Biogenic Crystals: The Case of Anhydrous Guanine
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b06964openalex-snapshot
Experimental and DFT Characterization of Halloysite Nanotubes Loaded with Salicylic Acid
inferred← citeshttps://doi.org/10.1021/acs.jpclett.7b01944openalex-snapshot
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
inferred← citeshttps://doi.org/10.1021/acs.macromol.8b01697openalex-snapshot
Thermal and Mechanical Properties of Poly(methylene oxide) Polymorphs Unraveled by Periodic Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b01029openalex-snapshot
Selective Co-Oligomerization of Ethylene and 1-Hexene by Chromium-PNP Catalysts: A DFT Study
inferred← citeshttps://doi.org/10.1021/acsami.6b08743openalex-snapshot
A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption
inferred← citeshttps://doi.org/10.1021/acscatal.5b00240openalex-snapshot
Mechanistic Studies on the Switching from Ethylene Polymerization to Nonselective Oligomerization over the Triphenylsiloxy Chromium(II)/Methylaluminoxane Catalyst
inferred← citeshttps://doi.org/10.1021/acsomega.5c11128openalex-snapshot
Water Adsorption Properties of Boron Carbonitride Monolayers: Effects of Substitution Patterns and Alumina Support
inferred← citeshttps://doi.org/10.1021/acsomega.8b03135openalex-snapshot
Cost-Effective Quantum Mechanical Approach for Predicting Thermodynamic and Mechanical Stability of Pure-Silica Zeolites
inferred← citeshttps://doi.org/10.1021/cg5005243openalex-snapshot
Evaluation of the Lattice Energy of the Two-Component Molecular Crystals Using Solid-State Density Functional Theory
inferred← citeshttps://doi.org/10.1021/ct500335bopenalex-snapshot
Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
inferred← citeshttps://doi.org/10.1021/jp411737sopenalex-snapshot
Critical Analysis of the Accuracy of Models Predicting or Extracting Liquid Structure Information
inferred← citeshttps://doi.org/10.1021/jp5010924openalex-snapshot
Exploring Cyclopentadienone Antiaromaticity: Charge Density Studies of Various Tetracyclones
inferred← citeshttps://doi.org/10.1021/jp5032898openalex-snapshot
Salicylamide Cocrystals: Screening, Crystal Structure, Sublimation Thermodynamics, Dissolution, and Solid-State DFT Calculations
inferred← citeshttps://doi.org/10.1021/jp506874qopenalex-snapshot
Temperature-Induced Reversible First-Order Single Crystal to Single Crystal Phase Transition in Boc-γ4(R)Val-Val-OH: Interplay of Enthalpy and Entropy
inferred← citeshttps://doi.org/10.1021/jp510148hopenalex-snapshot
Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
inferred← citeshttps://doi.org/10.1021/jz500755uopenalex-snapshot
Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
inferred← citeshttps://doi.org/10.1021/jz5021313openalex-snapshot
Low-Cost Quantum Chemical Methods for Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/om500678popenalex-snapshot
Crystal Packing Induced Carbon–Carbon Double–Triple Bond Isomerization in a Zirconocene Complex
inferred← citeshttps://doi.org/10.1038/s41563-017-0012-2openalex-snapshot
X-ray electron density investigation of chemical bonding in van der Waals materials
inferred← citeshttps://doi.org/10.1039/c3ce41758aopenalex-snapshot
Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation
inferred← citeshttps://doi.org/10.1039/c3cp53410copenalex-snapshot
Charged stacks of dithiin, diselenin, thianthrene and selenanthrene radical cations: long range multicenter bonds
inferred← citeshttps://doi.org/10.1039/c4dt01569jopenalex-snapshot
The structure and energetics of arsenic( iii ) oxide intercalated by ionic azides
inferred← citeshttps://doi.org/10.1039/c4ta02663bopenalex-snapshot
Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides
inferred← citeshttps://doi.org/10.1039/c5ce00613aopenalex-snapshot
Thermodynamic, energetic, and topological properties of crystal packing of pyrazolo[1,5-a]pyrimidines governed by weak electrostatic intermolecular interactions
inferred← citeshttps://doi.org/10.1039/c5ra02498fopenalex-snapshot
The applicability of the dimeric heterosynthon concept to molecules with equivalent binding sites. A DFT study of crystalline urea–H 2 O 2
inferred← citeshttps://doi.org/10.1039/c5ra18083jopenalex-snapshot
Mechanistic insight into the aerobic oxidation of benzyl alcohol catalyzed by the Cu II –TEMPO catalyst in alkaline water solution
inferred← citeshttps://doi.org/10.1039/c6cp01697aopenalex-snapshot
Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
inferred← citeshttps://doi.org/10.1039/c8cc04855jopenalex-snapshot
On the exfoliation and anisotropic thermal expansion of black phosphorus
inferred← citeshttps://doi.org/10.1039/c8ce01458bopenalex-snapshot
Specific features of supramolecular organisation and hydrogen bonding in proline cocrystals: a case study of fenamates and diclofenac
inferred← citeshttps://doi.org/10.1039/c8ta09939aopenalex-snapshot
Mg 2+ storage and mobility in anatase TiO 2 : the role of frustrated coordination
inferred← citeshttps://doi.org/10.1039/c9ce00895kopenalex-snapshot
Crystal-energy landscapes of active pharmaceutical ingredients using composite approaches
inferred← citeshttps://doi.org/10.1039/c9cp03102bopenalex-snapshot
Cohesive properties of the crystalline phases of twenty proteinogenic α-aminoacids from first-principles calculations
inferred← citeshttps://doi.org/10.1039/c9ra02116gopenalex-snapshot
Solving the enigma of weak fluorine contacts in the solid state: a periodic DFT study of fluorinated organic crystals
inferred← citeshttps://doi.org/10.1039/c9ra07144jopenalex-snapshot
Impact of dihydrogen bonding on lattice energies and sublimation enthalpies of crystalline [H 2 GaNH 2 ] 3 , [H 2 BNH 2 ] 3 and [H 2 GeCH 2 ] 3
inferred← citeshttps://doi.org/10.1039/d0mh00062kopenalex-snapshot
Cost-effective materials discovery: Bayesian optimization across multiple information sources
inferred← citeshttps://doi.org/10.1039/d0ra05746kopenalex-snapshot
Investigation of the cis – trans structures and isomerization of oligoprolines by using Raman spectroscopy and density functional theory calculations: solute–solvent interactions and effects of terminal positively charged amino acid residues
inferred← citeshttps://doi.org/10.1039/d0sc04752jopenalex-snapshot
Understanding the solubilization of Ca acetylide with a new computational model for ionic pairs
inferred← citeshttps://doi.org/10.1039/d1nj03656dopenalex-snapshot
Synthesis, characterization and biological evaluation of zinc and copper azasterol complexes against Sporothrix brasiliensis
inferred← citeshttps://doi.org/10.1039/d2ce01157copenalex-snapshot
The structure of methanol at 5.09 GPa: the fortuitous formation of a new high-pressure phase
inferred← citeshttps://doi.org/10.1039/d2ta02187kopenalex-snapshot
A bifunctional catalyst based on a carbon quantum dots/mesoporous SrTiO 3 heterostructure for cascade photoelectrochemical nitrogen reduction
inferred← citeshttps://doi.org/10.1039/d4ce00699bopenalex-snapshot
The influence of the crystal sponge framework on guest molecule conformation
inferred← citeshttps://doi.org/10.1039/d4cp01934bopenalex-snapshot
Binding energies of ethanol and ethylamine on interstellar water ices: synergy between theory and experiments
inferred← citeshttps://doi.org/10.1039/d4nr05370bopenalex-snapshot
First principles investigation of hydrogen passivation for selective atomic layer deposition of Pt, Cu, and Au metals
inferred← citeshttps://doi.org/10.1039/d4ra04368eopenalex-snapshot
Supramolecular architecture of theophylline polymorphs, monohydrate and co-crystals with iodine: study from the energetic viewpoint
inferred← citeshttps://doi.org/10.1039/d5ce00415bopenalex-snapshot
Molecular crystals sublimation: structural clusterization of the database as an approach for prediction of the thermodynamic functions
inferred← citeshttps://doi.org/10.1063/1.4916070openalex-snapshot
Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
inferred← citeshttps://doi.org/10.1063/1.4927476openalex-snapshot
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
inferred← citeshttps://doi.org/10.1063/1.5075519openalex-snapshot
Local-structure effects on 31P NMR chemical shift tensors in solid state
inferred← citeshttps://doi.org/10.1063/5.0051453openalex-snapshot
Analysis of the relative stability of lithium halide crystal structures: Density functional theory and classical models
inferred← citeshttps://doi.org/10.1063/5.0080359openalex-snapshot
Metal–organic frameworks properties from hybrid density functional approximations
inferred← citeshttps://doi.org/10.1063/5.0085982openalex-snapshot
The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations
inferred← citeshttps://doi.org/10.1063/5.0087870openalex-snapshot
Desorption of physisorbed molecular oxygen from coronene films and graphite surfaces
inferred← citeshttps://doi.org/10.1080/00268976.2017.1380860openalex-snapshot
Structural and spectroscopic features of proton hydrates in the crystalline state. Solid-state DFT study on HCl and triflic acid hydrates
inferred← citeshttps://doi.org/10.1080/00268976.2017.1418029openalex-snapshot
Intramolecular BSSE and dispersion affect the structure of a dipeptide conformer
inferred← citeshttps://doi.org/10.1088/1361-648x/aabcfbopenalex-snapshot
Simplified DFT methods for consistent structures and energies of large systems
inferred← citeshttps://doi.org/10.1088/1361-6641/ac7b9fopenalex-snapshot
RETRACTED: Potential application of AlP nanosheet semiconductor in the detection of toxic phosgene, thiophosgene, and formaldehyde gases
inferred← citeshttps://doi.org/10.1093/mnras/stad2459openalex-snapshot
Quantum mechanical modelling of the grain-surface formation of acetaldehyde on H2O:CO dirty ice surfaces
inferred← citeshttps://doi.org/10.1098/rsta.2017.0006openalex-snapshot
On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights
inferred← citeshttps://doi.org/10.1103/physrevb.95.235123openalex-snapshot
Periodic GW calculations in the Gaussian and plane-waves scheme
inferred← citeshttps://doi.org/10.1142/s0218625x15500055openalex-snapshot
DFT STUDY OF CO AND NO ADSORPTION ON BORON NITRIDE ( BN )n = 3 - 5NANOCLUSTERS
inferred← citeshttps://doi.org/10.1142/s2737416525500735openalex-snapshot
Adenine Adsorption on GeO2 Nanoclusters: DFT, MD and Solvent Effects Analyses
inferred← citeshttps://doi.org/10.1149/1945-7111/ace9fdopenalex-snapshot
Miniaturized Chip Integrated Ecological Sensor for the Quantitation of Milnacipran Hydrochloride in the Presence of Its Impurities in Dosage Form and Human Plasma
inferred← citeshttps://doi.org/10.1177/17475198211073888openalex-snapshot
New functionalisation reactions of graphitic carbon nitrides: Computational and experimental studies
inferred← citeshttps://doi.org/10.14457/cu.the.2013.1073openalex-snapshot
MOLECULAR AND ELECTRONIC STRUCTURES OF DEFORMED SINGLE-WALLED CARBON NANOTUBES AND THE ADSORPTION OF DIVALENT METAL IONS ON GRAPHENE OXIDE SHEET
inferred← citeshttps://doi.org/10.3389/fchem.2021.669515openalex-snapshot
Plausible Pnicogen Bonding of epi-Cinchonidine as a Chiral Scaffold in Catalysis
inferred← citeshttps://doi.org/10.3390/catal7090264openalex-snapshot
Mechanistic Insight into the 2° Alcohol Oxidation Mediated by an Efficient CuI/L-Proline-TEMPO Catalyst—A Density Functional Theory Study
inferred← citeshttps://doi.org/10.3390/ijms24065150openalex-snapshot
Theoretical Study of Hydroxylation of α- and β-Pinene by a Cytochrome P450 Monooxygenase Model
inferred← citeshttps://doi.org/10.3390/ma11050726openalex-snapshot
Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
inferred← citeshttps://doi.org/10.3390/molecules25102386openalex-snapshot
Combined X-ray Crystallographic, IR/Raman Spectroscopic, and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate
inferred← citeshttps://doi.org/10.3390/molecules26195881openalex-snapshot
On the Interactions of Melatonin/β-Cyclodextrin Inclusion Complex: A Novel Approach Combining Efficient Semiempirical Extended Tight-Binding (xTB) Results with Ab Initio Methods
inferred← citeshttps://doi.org/10.3390/nano14030261openalex-snapshot
Vitamin C Affinity to TiO2 Nanotubes: A Computational Study by Hybrid Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.3847/1538-4357/ac9278openalex-snapshot
Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical Investigation
inferred← citeshttps://doi.org/10.5194/se-17-601-2026openalex-snapshot
High-pressure behaviour and elastic constants of 1 M and 2 M 1 polytypes of phlogopite KMg 3 Si 3 AlO 10 (OH) 2
inferred← citeshttps://doi.org/10.70675/9ada052bzc32ez4a1dzbe38z539802d9552copenalex-snapshot
Quantum computational methodologies for the study of molecular crystals
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
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