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。Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and Hexane
Yu Lim Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2021)
Recent developments in the general atomic and molecular electronic structure system
Giuseppe M. J. Barca et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Pore diameter dependence of catalytic activity: p-nitrobenzaldehyde conversion to an aldol product in amine-functionalized mesoporous silica
Andres Garcia et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test Set
Shinae Kim et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods
Ana P. de Lima Batista et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2016)
Derivation and Implementation of the Gradient of the R-7 Dispersion Interaction in the Effective Fragment Potential Method
Emilie B. Guidez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
London Dispersion in Molecular Chemistry-Reconsidering Steric Effects
J. Philipp Wagner et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Charge transfer interaction using quasiatomic minimal-basis orbitals in the effective fragment potential method
Peng Xu et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Substrate inhibition in the heterogeneous catalyzed aldol condensation: A mechanistic study of supported organocatalysts
Kapil Kandel et al.
JOURNAL OF CATALYSIS (2012)
Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set
Joanna C. Flick et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Optimizing the matching between the acid and the base of cooperative catalysis to inhibit dehydration in the aldol condensation
Bo Liu et al.
JOURNAL OF COLLOID AND INTERFACE SCIENCE (2011)
Effective Fragment Potential Study of the Interaction of DNA Bases
Quentin A. Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Using a Reactive Force Field To Correlate Mobilities Obtained from Solid-State 13C NMR on Mesoporous Silica Nanoparticle Systems
Sean Nedd et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Mesoporous silica nanoparticles: structural design and applications
Igor I. Slowing et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
An amphoteric mesoporous silica catalyzed aldol reaction
Niclas Solin et al.
CATALYSIS COMMUNICATIONS (2009)
Cooperative Acid-Base Effects with Functionalized Mesoporous Silica Nanoparticles: Applications in Carbon-Carbon Bond-Formation Reactions
Sankaranarayanapillai Shylesh et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Magnetic nanoparticle supported ionic liquid catalysts for CO2 cycloaddition reactions
Xiaoxi Zheng et al.
GREEN CHEMISTRY (2009)
Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study
Lyudmila V. Slipchenko et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Water and Alanine: From Puddles(32) to Ponds(49)
Jonathan M. Mullin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Alanine: Then There Was Water
Jonathan M. Mullin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Photoinduced Intracellular Controlled Release Drug Delivery in Human Cells by Gold-Capped Mesoporous Silica Nanosphere
Juan L. Vivero-Escoto et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Damping functions in the effective fragment potential method
Lyudmila V. Slipchenko et al.
MOLECULAR PHYSICS (2009)
Mesoporous silica nanoparticles as controlled release drug delivery and gene transfection carriers
Igor I. Slowing et al.
ADVANCED DRUG DELIVERY REVIEWS (2008)
Noncovalently supported heterogeneous chiral amine catalysts for asymmetric direct aldol and Michael addition reactions
Sanzhong Luo et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
Modeling π-π interactions with the effective fragment potential method:: The benzene dimer and substituents
Toni Smith et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Investigation of pore-size effects on base catalysis using amino-functionalized monodispersed mesoporous silica spheres as a model catalyst
Tomiko M. Suzuki et al.
JOURNAL OF CATALYSIS (2007)
Investigations on C-H• • •π interactions in RNA binding proteins
Anand Anbarasu et al.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES (2007)
The effect of acid-base pairing on catalysis: An efficient acid-base functionalized catalyst for aldol condensation
Ryan K. Zeidan et al.
JOURNAL OF CATALYSIS (2007)
Optimal synthesis parameters and application of Sn-MCM-41 as an efficient heterogeneous catalyst in solvent-free Mukaiyama-type aldol condensation
T. R. Gaydhankar et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2007)
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer
Lyudmila V. Slipchenko et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Effect of surface functionalization of MCM-41-type mesoporous silica nanoparticleson the endocytosis by human cancer cells
Igor Slowing et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Incremental solvation of nonionized and zwitterionic glycine
Christine M. Aikens et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Charge transfer interaction in the effective fragment potential method
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Acid-base bifunctional and dielectric outer-sphere effects in heterogeneous catalysis: A comparative investigation of model primary amine catalysts
JD Bass et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Adsorption-induced scission of carbon-carbon bonds
SS Sheiko et al.
NATURE (2006)
Dynamic polarizability, dispersion coefficient C-6 and dispersion energy in the effective fragment potential method
I Adamovic et al.
MOLECULAR PHYSICS (2005)
Dispersion interactions enable the self-directed growth of linear alkane nanostructures covalently bound to silicon
GA DiLabio et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Patterning of vinylferrocene on H-Si(100) via self-directed growth of molecular lines and STM-induced decomposition
P Kruse et al.
NANO LETTERS (2002)
Condensation of aldehydes for environmentally friendly synthesis of 2-methyl-3-phenyl-propanal by heterogeneous catalysis
D Tichit et al.
CATALYSIS TODAY (2002)
Preparation of a solid superacid of sulfated tin oxide with acidity higher than that of sulfated zirconia and its applications to aldol condensation and benzoylation
H Matsuhashi et al.
CHEMISTRY OF MATERIALS (2001)
Helical rosette nanotubes: Design, self-assembly, and characterization
H Fenniri et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
MS Gordon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The formyl C-H center dot center dot center dot O hydrogen bond as a critical factor in enantioselective Lewis-acid catalyzed reactions of aldehydes
EJ Corey et al.
CHEMICAL COMMUNICATIONS (2001)
分享论文
