Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials
出版年份 2022 全文链接
标题
Fast and Accurate Quantum Mechanical Modeling of Large Molecular Systems Using Small Basis Set Hartree–Fock Methods Corrected with Atom-Centered Potentials
作者
关键词
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出版物
Journal of Chemical Theory and Computation
Volume 18, Issue 4, Pages 2208-2232
出版商
American Chemical Society (ACS)
发表日期
2022-03-22
DOI
10.1021/acs.jctc.1c01128
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems
- (2021) Zhigang Ni et al. Journal of Chemical Theory and Computation
- CLB18: A new structural database with unusual carbon–carbon long bonds
- (2021) Pierpaolo Morgante et al. CHEMICAL PHYSICS LETTERS
- r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
- (2021) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts
- (2021) Kristian Kříž et al. Journal of Chemical Theory and Computation
- Illuminating the dark conformational space of macrocycles using dominant rotors
- (2021) Diego B. Diaz et al. Nature Chemistry
- Quantum chemical benchmark databases of gold-standard dimer interaction energies
- (2021) Alexander G. Donchev et al. Scientific Data
- Efficient and Accurate Potential Energy Surfaces of Puckering in Sugar-Modified Nucleosides
- (2021) Charles-Alexandre Mattelaer et al. Journal of Chemical Theory and Computation
- Balancing Cost and Accuracy in Quantum Mechanical Simulations on Collagen Protein Models
- (2021) Michele Cutini et al. Journal of Chemical Theory and Computation
- CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
- (2021) Nisha Mehta et al. Journal of Chemical Theory and Computation
- Computational Study of Hydrogen Bond Interactions in Water Cluster–Organic Molecule Complexes
- (2021) Eduardo Romero-Montalvo et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Interactions between large molecules pose a puzzle for reference quantum mechanical methods
- (2021) Yasmine S. Al-Hamdani et al. Nature Communications
- Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions
- (2021) Viki Kumar Prasad et al. Electronic Structure
- NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
- (2021) Zachary M. Sparrow et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking of Semiempirical Quantum-Mechanical Methods on Systems Relevant to Computer-Aided Drug Design
- (2020) Kristian Kříž et al. Journal of Chemical Information and Modeling
- Importance of model size in quantum mechanical studies of DNA intercalation
- (2020) Drew P. Harding et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Aqueous-Phase Conformations of Lactose, Maltose, and Sucrose and the Assessment of Low-Cost DFT Methods with the DSCONF Set of Conformers for the Three Disaccharides
- (2020) Bun Chan JOURNAL OF PHYSICAL CHEMISTRY A
- Ab Initio Extended Hartree–Fock plus Dispersion Method Applied to Dimers with Hundreds of Atoms
- (2020) Javier Garcia et al. JOURNAL OF PHYSICAL CHEMISTRY A
- π-π stacking interactions: Non-negligible forces for stabilizing porous supramolecular frameworks
- (2020) Ji-Hua Deng et al. Science Advances
- Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
- (2020) Shuzhe Wang et al. Journal of Chemical Information and Modeling
- Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding
- (2020) Jan Řezáč Journal of Chemical Theory and Computation
- Improved Basis-Set Incompleteness Potentials for Accurate DFT Calculations in Large Systems
- (2020) Alberto Otero-de-la-Roza et al. Journal of Chemical Theory and Computation
- Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures
- (2020) Sarah Schmitz et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
- (2020) Justin S. Smith et al. Scientific Data
- Inaccurate Conformational Energies Still Hinder Crystal Structure Prediction in Flexible Organic Molecules
- (2020) Chandler Greenwell et al. CRYSTAL GROWTH & DESIGN
- Carbohydrate – Protein aromatic ring interactions beyond CH/π interactions: A Protein Data Bank survey and quantum chemical calculations
- (2020) Ivana M. Stanković et al. INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
- Assessing conformer energies using electronic structure and machine learning methods
- (2020) Dakota Folmsbee et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens
- (2020) Christian Devereux et al. Journal of Chemical Theory and Computation
- Ground State Energy Functional with Hartree-Fock Efficiency and Chemical Accuracy
- (2020) Yixiao Chen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Extended tight‐binding quantum chemistry methods
- (2020) Christoph Bannwarth et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space
- (2020) Jan Řezáč Journal of Chemical Theory and Computation
- Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
- (2020) Philipp Pracht et al. Journal of Chemical Theory and Computation
- Computational generation of an annotated gigalibrary of synthesizable, composite peptidic macrocycles
- (2020) Ishika Saha et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Structures and Spectroscopic Properties of Large Molecules and Condensed-Phase Systems Predicted by Generalized Energy-Based Fragmentation Approach
- (2020) Wei Li et al. ACCOUNTS OF CHEMICAL RESEARCH
- Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments
- (2020) Shae-Lynn J. Lahey et al. Journal of Chemical Information and Modeling
- High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm
- (2020) Giuseppe M. J. Barca et al. Journal of Chemical Theory and Computation
- Computational Surface Modelling of Ices and Minerals of Interstellar Interest—Insights and Perspectives
- (2020) Albert Rimola et al. Minerals
- Understanding non-covalent interactions in larger molecular complexes from first principles
- (2019) Yasmine S. Al-Hamdani et al. JOURNAL OF CHEMICAL PHYSICS
- Towards Ab Initio Protein Folding: Inherent Secondary Structure Propensity of Short Peptides from the Bioinformatics and Quantum-Chemical Perspective
- (2019) Martin Culka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- PEPCONF, a diverse data set of peptide conformational energies
- (2019) Viki Kumar Prasad et al. Scientific Data
- Disruption of nucleobase stacking to restore reactivity
- (2019) Chong Zhang et al. NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS
- GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
- (2019) Christoph Bannwarth et al. Journal of Chemical Theory and Computation
- Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
- (2019) Mark A. Iron et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Factors Stabilizing β-Sheets in Protein Structures from a Quantum-Chemical Perspective
- (2019) Martin Culka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
- (2019) Justin S. Smith et al. Nature Communications
- HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems
- (2019) Ahmet Altun et al. Journal of Chemical Theory and Computation
- A comprehensive computational study of amino acid interactions in membrane proteins
- (2019) Mame Ndew Mbaye et al. Scientific Reports
- Covalent Organic Frameworks: Structures, Synthesis, and Applications
- (2018) Maria S. Lohse et al. ADVANCED FUNCTIONAL MATERIALS
- Hydrogen Bonds: Simple after All?
- (2018) Daniel Herschlag et al. BIOCHEMISTRY
- B97-3c: A revised low-cost variant of the B97-D density functional method
- (2018) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
- Atom-Centered Potentials with Dispersion-Corrected Minimal-Basis-Set Hartree–Fock: An Efficient and Accurate Computational Approach for Large Molecular Systems
- (2018) Viki Kumar Prasad et al. Journal of Chemical Theory and Computation
- Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
- (2018) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Exploring the Rich Potential Energy Surface of (H2O)11 and Its Physical Implications
- (2018) Berhane Temelso et al. Journal of Chemical Theory and Computation
- Torsional potentials of glyoxal, oxalyl halides and their thiocarbonyl derivatives: Challenges for popular density functional approximations
- (2018) Diana N. Tahchieva et al. Journal of Chemical Theory and Computation
- Testing Semiempirical Quantum Mechanical Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules
- (2018) V. M. Miriyala et al. JOURNAL OF PHYSICAL CHEMISTRY A
- First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional
- (2018) Alex P. Gaiduk et al. Journal of Physical Chemistry Letters
- Simplified DFT methods for consistent structures and energies of large systems
- (2018) Eike Caldeweyher et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules
- (2018) Dmitry I. Sharapa et al. CHEMPHYSCHEM
- Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects
- (2018) Holger Kruse et al. Journal of Chemical Theory and Computation
- Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology
- (2017) Ondrej Gutten et al. Journal of Chemical Information and Modeling
- A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Druglike Fragments
- (2017) Benjamin D. Sellers et al. Journal of Chemical Information and Modeling
- Conformation Generation: The State of the Art
- (2017) Paul C. D. Hawkins Journal of Chemical Information and Modeling
- The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
- (2017) Lori A. Burns et al. JOURNAL OF CHEMICAL PHYSICS
- Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional Theory
- (2017) A. Otero-de-la-Roza et al. Journal of Chemical Theory and Computation
- Accurate DFT-D3 Calculations in a Small Basis Set
- (2017) Jiří Hostaš et al. Journal of Chemical Theory and Computation
- Noncovalent Interactions in Specific Recognition Motifs of Protein–DNA Complexes
- (2017) Olga A. Stasyuk et al. Journal of Chemical Theory and Computation
- Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials
- (2017) Jake D. Holmes et al. Journal of Chemical Theory and Computation
- 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)
- (2017) Stefan Grimme et al. Journal of Chemical Theory and Computation
- Description of non-covalent interactions in SCC-DFTB methods
- (2017) Vijay Madhav Miriyala et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene
- (2017) Amanda L. Steber et al. Journal of Physical Chemistry Letters
- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- (2017) Narbe Mardirossian et al. MOLECULAR PHYSICS
- Synergy between experimental and computational studies of aromatic stacking interactions
- (2017) Jung wun Hwang et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- WatAA: Atlas of Protein Hydration. Exploring synergies between data mining and ab initio calculations
- (2017) Jiří Černý et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ab initio theory and modeling of water
- (2017) Mohan Chen et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals
- (2017) Luis Ruiz Pestana et al. Chemical Science
- ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
- (2017) J. S. Smith et al. Chemical Science
- The role of the backbone torsion in protein folding
- (2016) Irina Sorokina et al. Biology Direct
- Cooperativity in Noncovalent Interactions
- (2016) A. Subha Mahadevi et al. CHEMICAL REVIEWS
- Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
- (2016) Anders S. Christensen et al. CHEMICAL REVIEWS
- Anion–π interactions in complexes of proteins and halogen-containing amino acids
- (2016) Sunčica Z. Borozan et al. JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- Perspective: Quantum mechanical methods in biochemistry and biophysics
- (2016) Qiang Cui JOURNAL OF CHEMICAL PHYSICS
- Blind test of density-functional-based methods on intermolecular interaction energies
- (2016) DeCarlos E. Taylor et al. JOURNAL OF CHEMICAL PHYSICS
- Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
- (2016) Terry Z. H. Gani et al. Journal of Chemical Theory and Computation
- Assessing the Accuracy of Across-the-Scale Methods for Predicting Carbohydrate Conformational Energies for the Examples of Glucose and α-Maltose
- (2016) Mateusz Marianski et al. Journal of Chemical Theory and Computation
- Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory
- (2016) Dmitry I. Sharapa et al. Journal of Chemical Theory and Computation
- Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
- (2016) Pavlo O. Dral et al. Journal of Chemical Theory and Computation
- Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory
- (2016) Daniel G. A. Smith et al. Journal of Physical Chemistry Letters
- The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
- (2016) Vytor Oliveira et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Screened exchange hybrid density functional for accurate and efficient structures and interaction energies
- (2016) Jan Gerit Brandenburg et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough anion–π interaction study in biomolecules: on the importance of cooperativity effects
- (2016) Xavier Lucas et al. Chemical Science
- Challenges in large scale quantum mechanical calculations
- (2016) Laura E. Ratcliff et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Sequence-Specific Recognition of DNA by Proteins: Binding Motifs Discovered Using a Novel Statistical/Computational Analysis
- (2016) David Jakubec et al. PLoS One
- Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics
- (2015) Jens Antony et al. CHEMICAL COMMUNICATIONS
- Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules
- (2015) Krishnan Raghavachari et al. CHEMICAL REVIEWS
- Energy-Based Molecular Fragmentation Methods
- (2015) Michael A. Collins et al. CHEMICAL REVIEWS
- Malonate-based inhibitors of mammalian serine racemase: Kinetic characterization and structure-based computational study
- (2015) Barbora Vorlová et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Consistent structures and interactions by density functional theory with small atomic orbital basis sets
- (2015) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems
- (2015) Jiří Hostaš et al. Journal of Chemical Theory and Computation
- Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
- (2015) Jonathon Witte et al. Journal of Chemical Theory and Computation
- Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
- (2015) Ka Un Lao et al. Journal of Chemical Theory and Computation
- Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
- (2015) Manoj K. Kesharwani et al. Journal of Chemical Theory and Computation
- Assessment of Empirical Models versus High-Accuracy Ab Initio Methods for Nucleobase Stacking: Evaluating the Importance of Charge Penetration
- (2015) Trent M. Parker et al. Journal of Chemical Theory and Computation
- Large-Scale Quantitative Assessment of Binding Preferences in Protein–Nucleic Acid Complexes
- (2015) Dávid Jakubec et al. Journal of Chemical Theory and Computation
- Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems
- (2015) Konstantinos D. Vogiatzis et al. Journal of Chemical Theory and Computation
- Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
- (2015) Holger Kruse et al. Journal of Chemical Theory and Computation
- Predicting Energetics of Supramolecular Systems Using the XDM Dispersion Model
- (2015) A. Otero-de-la-Roza et al. Journal of Chemical Theory and Computation
- Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
- (2015) Rebecca Sure et al. Journal of Chemical Theory and Computation
- Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
- (2015) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections
- (2015) Joaquín Calbo et al. Journal of Chemical Theory and Computation
- Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation
- (2015) Jeffrey A. van Santen et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ethanol Dehydration in HZSM-5 Studied by Density Functional Theory: Evidence for a Concerted Process
- (2015) Seonah Kim et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Benchmarking the CO2 Adsorption Energy on Carbon Nanotubes
- (2015) Daniel G. A. Smith et al. Journal of Physical Chemistry C
- On the directionality and non-linearity of halogen and hydrogen bonds
- (2015) J. Grant Hill et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Extensions and applications of the A24 data set of accurate interaction energies
- (2015) Jan Řezáč et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
- (2015) Sicheng Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
- (2015) Rebecca Sure et al. ChemistryOpen
- Enhanced semiempirical QM methods for biomolecular interactions
- (2015) Nusret Duygu Yilmazer et al. Computational and Structural Biotechnology Journal
- The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry
- (2014) Raghunath O. Ramabhadran et al. ACCOUNTS OF CHEMICAL RESEARCH
- The Combined Fragmentation and Systematic Molecular Fragmentation Methods
- (2014) Michael A. Collins et al. ACCOUNTS OF CHEMICAL RESEARCH
- Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates
- (2014) Shuhua Li et al. ACCOUNTS OF CHEMICAL RESEARCH
- Efficient and Accurate Fragmentation Methods
- (2014) Spencer R. Pruitt et al. ACCOUNTS OF CHEMICAL RESEARCH
- Fragment Quantum Mechanical Calculation of Proteins and Its Applications
- (2014) Xiao He et al. ACCOUNTS OF CHEMICAL RESEARCH
- Using Quantum Mechanical Approaches to Study Biological Systems
- (2014) Kenneth M. Merz ACCOUNTS OF CHEMICAL RESEARCH
- Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory
- (2014) Gino A. DiLabio et al. JOURNAL OF CHEMICAL PHYSICS
- The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
- (2014) Robert A. DiStasio et al. JOURNAL OF CHEMICAL PHYSICS
- Mixed Ramp–Gaussian Basis Sets
- (2014) Laura K. McKemmish et al. Journal of Chemical Theory and Computation
- Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
- (2014) Ming Huang et al. Journal of Chemical Theory and Computation
- Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals
- (2014) Bun Chan et al. Journal of Chemical Theory and Computation
- Accurate, Precise, and Efficient Theoretical Methods To Calculate Anion−π Interaction Energies in Model Structures
- (2014) Pál D. Mezei et al. Journal of Chemical Theory and Computation
- Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As
- (2014) Dani Setiawan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
- (2014) Ka Un Lao et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
- (2014) Lars Goerigk et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Low-Cost Quantum Chemical Methods for Noncovalent Interactions
- (2014) Jan Gerit Brandenburg et al. Journal of Physical Chemistry Letters
- Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
- (2014) Alberto Ambrosetti et al. Journal of Physical Chemistry Letters
- Quantum-Mechanical Evaluation of π–π versus Substituent−π Interactions in π Stacking: Direct Evidence for the Wheeler–Houk Picture
- (2014) Robert M. Parrish et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- π-Cooperativity effect on the base stacking interactions in DNA: is there a novel stabilization factor coupled with base pairing H-bonds?
- (2014) Hande Karabıyık et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Challenges in computational organic chemistry
- (2014) Steven M. Bachrach Wiley Interdisciplinary Reviews-Computational Molecular Science
- Interstellar Water Chemistry: From Laboratory to Observations
- (2013) Ewine F. van Dishoeck et al. CHEMICAL REVIEWS
- Biomolecular hydration dynamics: a jump model perspective
- (2013) Aoife C. Fogarty et al. CHEMICAL SOCIETY REVIEWS
- An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
- (2013) Ka Un Lao et al. JOURNAL OF CHEMICAL PHYSICS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods
- (2013) Edmanuel Torres et al. Journal of Chemical Theory and Computation
- Energies and 2′-Hydroxyl Group Orientations of RNA Backbone Conformations. Benchmark CCSD(T)/CBS Database, Electronic Analysis, and Assessment of DFT Methods and MD Simulations
- (2013) Arnošt Mládek et al. Journal of Chemical Theory and Computation
- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
- (2013) Tobias Risthaus et al. Journal of Chemical Theory and Computation
- Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
- (2013) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
- (2013) Robert Sedlak et al. Journal of Chemical Theory and Computation
- The Performance of Density Functionals for Sulfate–Water Clusters
- (2013) Narbe Mardirossian et al. Journal of Chemical Theory and Computation
- Corrected small basis set Hartree-Fock method for large systems
- (2013) Rebecca Sure et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds
- (2013) Sebastian Kozuch et al. JOURNAL OF PHYSICAL CHEMISTRY A
- What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
- (2013) Jan M. L. Martin JOURNAL OF PHYSICAL CHEMISTRY A
- The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
- (2013) Uma R. Fogueri et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Toward an Accurate Description of Methane Physisorption on Carbon Nanotubes
- (2013) Daniel G. A. Smith et al. Journal of Physical Chemistry C
- Supramolecular self-assemblies as functional nanomaterials
- (2013) Eric Busseron et al. Nanoscale
- Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
- (2013) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theory
- (2013) Arnošt Mládek et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids
- (2013) Stefan Zahn et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
- (2013) Gino A. DiLabio et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Extension of the B3LYP–dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
- (2013) Gino A. DiLabio et al. THEORETICAL CHEMISTRY ACCOUNTS
- Semiempirical quantum-chemical methods
- (2013) Walter Thiel Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design
- (2013) Martin Lepšík et al. ChemPlusChem
- From macromolecules to electrons—grand challenges in theoretical and computational chemistry
- (2013) Thomas S. Hofer Frontiers in Chemistry
- A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
- (2012) Holger Kruse et al. JOURNAL OF CHEMICAL PHYSICS
- Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures—A Caveat
- (2012) Amir Karton et al. Journal of Chemical Theory and Computation
- Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
- (2012) Stephan N. Steinmann et al. Journal of Chemical Theory and Computation
- Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices
- (2012) Kari L. Copeland et al. Journal of Chemical Theory and Computation
- Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
- (2012) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Can We Accurately Describe the Structure of Adenine Tracts in B-DNA? Reference Quantum-Chemical Computations Reveal Overstabilization of Stacking by Molecular Mechanics
- (2012) Pavel Banáš et al. Journal of Chemical Theory and Computation
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- (2009) C. David Sherrill et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) David Gruzman et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) Bundet Boekfa et al. LANGMUIR
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