相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials
Viki Kumar Prasad et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)
Circularity in mixed-plastic chemical recycling enabled by variable rates of polydiketoenamine hydrolysis
Jeremy Demarteau et al.
SCIENCE ADVANCES (2022)
Polydiketoenamines for a Circular Plastics Economy
Brett A. Helms
ACCOUNTS OF CHEMICAL RESEARCH (2022)
Reactive uptake of N2O5 by atmospheric aerosol is dominated by interfacial processes
Mirza Galib et al.
SCIENCE (2021)
Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation
Giovanni Ribaudo et al.
MOLECULES (2021)
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
Evgeny Epifanovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2021)
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions
Leonard R. Maurer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network
Xiaowei Xie et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Computational simulation of mechanism and isotope effects on acetal heterolysis as a model for glycoside hydrolysis
John Glancy et al.
PURE AND APPLIED CHEMISTRY (2020)
M06-SX screened-exchange density functional for chemistry and solid-state physics
Ying Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)
Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study
Klaudia Szeler et al.
JOURNAL OF ORGANIC CHEMISTRY (2020)
Theoretical Study on Hydrolytic Stability of Borohydride-Rich Hypergolic Ionic Liquids
Yunhe Jin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Hydrolysis and Solvolysis as Benign Routes for the End-of-Life Management of Thermoset Polymer Waste
Minjie Shen et al.
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 11 (2020)
Synthesis and cell imaging studies of an unusual OFF-ON fluorescent sensor containing a triazole unit for Al3+ detection via selective imine hydrolysis
Serkan Erdemir et al.
ANALYST (2020)
Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
Pragya Verma et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
A generally applicable atomic-charge dependent London dispersion correction
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
Narbe Mardirossian et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Benchmarking of density functionals for the kinetics and thermodynamics of the hydrolysis of glycosidic bonds catalyzed by glycosidases
Andreia T. Pereira et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2017)
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
Saswata Dasgupta et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
A Dataset of Highly Accurate Homolytic N-Br Bond Dissociation Energies Obtained by Means of W2 Theory
Robert J. O'Reilly et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Heats of Formation of Platonic Hydrocarbon Cages by Means of High-Level Thermochemical Procedures
Amir Karton et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
Kerwin Hui et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Experimental and Computational Evidence for a Loose Transition State in Phosphoroimidazolide Hydrolysis
Li Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Thermal hydrolysis for sewage treatment: A critical review
W. P. F. Barber
WATER RESEARCH (2016)
MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
Haoyu S. Yu et al.
CHEMICAL SCIENCE (2016)
Designing hydrogels for controlled drug delivery
Jianyu Li et al.
NATURE REVIEWS MATERIALS (2016)
Mechanistic investigations of the hydrolysis of amides, oxoesters and thioesters via kinetic isotope effects and positional isotope exchange
Lori I. Robins et al.
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS (2015)
Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles' heel for DFT and standard ab initio procedures
Li-Juan Yu et al.
CHEMICAL PHYSICS (2015)
Atmospheric Chemistry of Oxygenated Volatile Organic Compounds: Impacts on Air Quality and Climate
A. Mellouki et al.
CHEMICAL REVIEWS (2015)
Accurate Reaction Barrier Heights of Pericyclic Reactions: Surprisingly Large Deviations for the CBS-QB3 Composite Method and Their Consequences in DFT Benchmark Studies
Amir Karton et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2015)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
mRNA-based therapeutics - developing a new class of drugs
Ugur Sahin et al.
NATURE REVIEWS DRUG DISCOVERY (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Acid-catalyzed hydrolysis of lignin β-O-4 linkages in ionic liquid solvents: a computational mechanistic study
Benjamin G. Janesko
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n=1, 3; X = Functional Group)
Andre Berkefeld et al.
ORGANOMETALLICS (2014)
A computational study of pyrazinamide: Tautomerism, acid-base properties, micro-solvation effects and acid hydrolysis mechanism
Mwadham M. Kabanda et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
On the Bronsted Acid-Catalyzed Homogeneous Hydrolysis of Furans
Nima Nikbin et al.
CHEMSUSCHEM (2013)
The Mechanism of Hydrolysis of Aryldiazonium Ions Revisited: Marcus Theory vs. Canonical Variational Transition State Theory
Antonio Garcia Martinez et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2013)
The role of benzoic acid in proline-catalyzed asymmetric michael addition: A density functional theory study
Hongwei Shi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
You-Sheng Lin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Mechanisms of Lactone Hydrolysis in Neutral and Alkaline Conditions
Rafael Gomez-Bombarelli et al.
JOURNAL OF ORGANIC CHEMISTRY (2013)
Nonlocal van der Waals density functional made simple and efficient
Riccardo Sabatini et al.
PHYSICAL REVIEW B (2013)
Challenges in the assignment of relative and absolute configurations of complex molecules: computation can resolve conflicts between theory and experiment
Jie Ren et al.
TETRAHEDRON (2013)
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
Amir Karton et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Reaction Dynamics of ATP Hydrolysis in Actin Determined by ab lnitio Molecular Dynamics Simulations
Holly Freedman et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Assessment of Theoretical Procedures for Calculating Barrier Heights for a Diverse Set of Water-Catalyzed Proton-Transfer Reactions
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
Amir Karton et al.
CHEMICAL PHYSICS LETTERS (2011)
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
Frank Neese et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
From Inert to Explosive, The Hydrolytic Reactivity of R-NSO Compounds Understood: A Computational Study
Elena V. Ivanova et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Analyzing the efficiency in intramolecular amide hydrolysis of Kirby's N-alkylmaleamic acids - A computational approach
Rafik Karaman
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2011)
Experimental and computational study on hydrolysis and condensation kinetics of γ-glycidoxypropyltrimethoxysilane (γ-GPS)
Lixia Yang et al.
APPLIED SURFACE SCIENCE (2010)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
QM/MM Studies on the β-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions
Natercia F. Bras et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Benchmarking of DFT Functionals for the Hydrolysis of Phosphodiester Bonds
Antonio J. M. Ribeiro et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Theoretical Study of Acid-Catalyzed Hydrolysis of Epoxides
Raimundo Clecio Dantas Muniz Filho et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Are Mixed Explicit/implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models
Shina C. L. Kamerlin et al.
CHEMPHYSCHEM (2009)
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n=2-8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
The mechanism of alkaline hydrolysis of amides: a comparative computational and experimental study of the hydrolysis of N-methylacetamide, N-methylbenzamide, and acetanilide
Diana Cheshmedzhieva et al.
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2009)
On the interpretation of the observed linear free energy relationship in phosphate hydrolysis: A thorough computational study of phosphate diester hydrolysis in solution
Edina Rosta et al.
BIOCHEMISTRY (2008)
Generalized gradient approximation model exchange holes for range-separated hybrids
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations
Attilio V. Vargiu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Molecular Dynamics Prediction of the Mechanism of Ester Hydrolysis in Water
Hakan Gunaydin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Proton catalyzed hydrolytic deamination of cytosine: a computational study
V. Labet et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Hydrolysis of N-sulflnylamines and isocyanates:: A computational comparison
Elena V. Ivanova et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Development of exchange-correlation functionals with minimal many-electron self-interaction error
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Theoretical studies of the transition-state structures and free energy barriers for base-catalyzed hydrolysis of amides
Ying Xiong et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spectrophotometric determination and computational evaluation of the rates of hydrolysis of 9-amino-substituted acridines
JR Goodell et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
The mechanism of formamide hydrolysis in water from ab initio calculations and simulations
L Gorb et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
An ab initio and DFT study on the hydrolysis of carbonyl dichloride
M Sundararajan et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Computational study of the reactivity of N-phenylacetamides in the alkaline hydrolysis reaction
B Galabov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Computational study of the alkaline hydrolysis of acetanilide
D Cheshmedzhieva et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Effectiveness of diffuse basis functions for calculating relative energies by density functional theory
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
ATP synthase: what we know about ATP hydrolysis and what we do not know about ATP synthesis
J Weber et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2000)
Hydrolysis of sulfur trioxide to form sulfuric acid in small water clusters
LJ Larson et al.
JOURNAL OF CHEMICAL PHYSICS (2000)