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Ab initio and Monte Carlo study of solvent eÜects on a 1,3–dipolar cycloaddition
Matthew P. Repasky and William L. Jorgensen
Faraday Discuss., 1998, 110, 379
DOI: 10.1039/a802427h

Modelling of solvent effects on the Diels–Alder reaction
C. Cativiela, J. I. García, J. A. Mayoral and L. Salvatella
Chem. Soc. Rev., 1996, 25, 209
DOI: 10.1039/CS9962500209

Theoretical and experimental mechanistic study of water molecule involvement in the Prilezhaev reaction
Eri Maeyama Kawahara, Mitsuhiro Ogawa, Shiho Yamato, Toru Yamaguchi, Kenji Hori and Michinori Sumimoto
Phys. Chem. Chem. Phys., 2023, 25, 18102
DOI: 10.1039/D3CP00820G

Importance of electronic and nuclear polarization energy on diastereofacial selectivity of Diels–Alder reactions in aqueous solution
X. Assfeld, M. F. Ruiz-López, J. I. García, J. A. Mayoral and L. Salvatella
J. Chem. Soc., Chem. Commun., 1995, 0, 1371
DOI: 10.1039/C39950001371

Nylon 6 depolymerization in supercritical alcohols studied by the QM/MC/FEP method
Thanayuth Kaweetirawatt, Toru Yamaguchi, Shota Hayashiyama, Michinori Sumimoto, Akio Kamimura and Kenji Hori
RSC Adv., 2012, 2, 8402
DOI: 10.1039/c2ra20835k

Density Functional Theory Study of Aqueous-Phase Rate Acceleration and Endo/Exo Selectivity of the Butadiene and Acrolein Diels−Alder Reaction
Sue Kong and Jeffrey D. Evanseck
J. Am. Chem. Soc., 2000, 122, 10418
DOI: 10.1021/ja0010249

Theoretical study of the solvent effects on the mechanisms of addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole
Luis R. Domingo, M. Teresa Picher, Juan Andrés, V. Moliner and V.S. Safont
Tetrahedron, 1996, 52, 10693
DOI: 10.1016/0040-4020(96)00591-1

Parallelized QM/MC simulations applied to the Diels-Alder reaction in aqueous, methanol and propane solutions
Toru Yamaguchi, Michinori Sumimoto and Kenzi Hori
Chemical Physics Letters, 2008, 460, 331
DOI: 10.1016/j.cplett.2008.05.078

Spatial Separation of the Conformers of Methyl Vinyl Ketone
Jia Wang, Ardita Kilaj, Lanhai He, Karol Długołęcki, Stefan Willitsch and Jochen Küpper
J. Phys. Chem. A, 2020, 124, 8341
DOI: 10.1021/acs.jpca.0c05893

Hydrogen bonding steers the product selectivity of electrocatalytic CO reduction
Jingyi Li, Xiang Li, Charuni M. Gunathunge and Matthias M. Waegele
Proc. Natl. Acad. Sci. U.S.A., 2019, 116, 9220
DOI: 10.1073/pnas.1900761116

Molecular dynamics methodology for the study of the solvent effects on a concentrated Diels-Alder reaction and the separation of the post-reaction mixture
Madoc E. Sheehan and Paul N. Sharratt
Computers & Chemical Engineering, 1998, 22, S27
DOI: 10.1016/S0098-1354(98)00035-0

Ab Initio Study of Solvent Effects on Rate of 1,3-Dipolar Cycloadditions of Benzonitrile Oxide and Various Dipolarophiles
E. Rajaeian, M. Monajjemi and M.R. Gholami
Journal of Chemical Research, 2003, 2003, 91
DOI: 10.3184/030823403103173075

Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests
Tatiana Vasilevskaya and Walter Thiel
J. Chem. Theory Comput., 2016, 12, 3561
DOI: 10.1021/acs.jctc.6b00269

Role of Water in the Reaction Mechanism and endo/exo Selectivity of 1,3‐Dipolar Cycloadditions Elucidated by Quantum Chemistry and Machine Learning
Xin Yang, Jun Zou, Yifei Wang, Ying Xue and Shengyong Yang
Chemistry A European J, 2019, 25, 8289
DOI: 10.1002/chem.201900617

Lewis Acid Catalysis of a Diels−Alder Reaction in Water
Sijbren Otto, Federica Bertoncin and Jan B. F. N. Engberts
J. Am. Chem. Soc., 1996, 118, 7702
DOI: 10.1021/ja960318k

Influence of Reactant Polarity on the Course of the Inverse-Electron-Demand Diels−Alder Reaction. A DFT Study of Regio- and Stereoselectivity, Presence of Lewis Acid Catalyst, and Inclusion of Solvent Effects in the Reaction between Nitroethene and Substituted Ethenes
Luis R. Domingo, Manuel Arnó and Juan Andrés
J. Org. Chem., 1999, 64, 5867
DOI: 10.1021/jo990331y

Computational Investigations of Carbenium Ion Reactions Relevant to Sterol Biosynthesis
Corky Jenson and William L. Jorgensen
J. Am. Chem. Soc., 1997, 119, 10846
DOI: 10.1021/ja9714245

Amine side arm effect on the ion selectivity of 12-crown-O3N derivatives with an amine arm in aqueous and acetonitrile solutions
Katsuhiko Okano, Hiroshi Tsukube and Kenzi Hori
Tetrahedron, 2005, 61, 12006
DOI: 10.1016/j.tet.2005.08.094

Monte Carlo Simulation Using Quantum Mechanical Calculations (QM/MC Simulation). An Application to Alkaline Hydrolysis of Methylacetate
Toru Yamaguchi, Michinori Sumimoto and Kenzi Hori
J. Comput. Aided Chem., 2008, 9, 62
DOI: 10.2751/jcac.9.62

Stereoselective Organic Reactions in Water
Ulf M. Lindström
Chem. Rev., 2002, 102, 2751
DOI: 10.1021/cr010122p

Studying enzyme enantioselectivity using combined ab initio and free energy calculations: α-chymotrypsin and methyl cis- and trans-5-oxo-2-pentylpirrolidine-3-carboxylates
F. Felluga, G. Pitacco, E. Valentin, A. Coslanich, M. Fermeglia, M. Ferrone and S. Pricl
Tetrahedron: Asymmetry, 2003, 14, 3385
DOI: 10.1016/j.tetasy.2003.09.003

Reactive Flux Calculations of Methyl Vinyl Ketone Reacting with Cyclopentadiene in Water
Youngshang Pak and Gregory A. Voth
J. Phys. Chem. A, 1999, 103, 925
DOI: 10.1021/jp983785s

A DFT Study of the Domino Inter [4 + 2]/Intra [3 + 2] Cycloaddition Reactions of Nitroalkenes with Enol Ethers
Luis R. Domingo and Amparo Asensio
J. Org. Chem., 2000, 65, 1076
DOI: 10.1021/jo991507z

Metal‐Free, Noncovalent Catalysis of Diels–Alder Reactions by Neutral Hydrogen Bond Donors in Organic Solvents and in Water
Alexander Wittkopp and Peter R. Schreiner
Chemistry A European J, 2003, 9, 407
DOI: 10.1002/chem.200390042

QM/QM′ Direct Molecular Dynamics of Water-Accelerated Diels–Alder Reaction
Fengjiao Liu, Zhongyue Yang, Ye Mei and K. N. Houk
J. Phys. Chem. B, 2016, 120, 6250
DOI: 10.1021/acs.jpcb.6b02336

Toward an Understanding of the Molecular Mechanism of the Reaction between 1-Methylpyrrole and Dimethyl Acetylenedicarboxylate. An ab Initio Study
L. R. Domingo, M. T. Picher and R. J. Zaragozá
J. Org. Chem., 1998, 63, 9183
DOI: 10.1021/jo980036y

Salt Effects on Diels−Alder Reaction Kinetics
Anil Kumar
Chem. Rev., 2001, 101, 1
DOI: 10.1021/cr990410+

Stable structures of 12-crown-O3N complexes with Li+ or Na+ in aqueous and acetonitrile solutions
Katsuhiko Okano, Hiroshi Tsukube and Kenzi Hori
Tetrahedron, 2004, 60, 10877
DOI: 10.1016/j.tet.2004.09.041

In-Plane Aromaticity in 1,3-Dipolar Cycloadditions. Solvent Effects, Selectivity, and Nucleus-Independent Chemical Shifts
Fernando P. Cossío, Iñaki Morao, Haijun Jiao and Paul von Ragué Schleyer
J. Am. Chem. Soc., 1999, 121, 6737
DOI: 10.1021/ja9831397

Rational Design of a Ratiometric Fluorescent Probe Based on Arene–Metal‐Ion Contact for Endogenous Hydrogen Sulfide Detection in Living Cells
Ryosuke Kawagoe, Ippei Takashima, Kazuteru Usui, Anna Kanegae, Yusuke Ozawa and Akio Ojida
ChemBioChem, 2015, 16, 1608
DOI: 10.1002/cbic.201500249

Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
Thanayuth Kaweetirawatt, Yohei Kokita, Shiho Iwai, Michinori Sumimoto and Kenji Hori
Chemical Physics Letters, 2012, 547, 97
DOI: 10.1016/j.cplett.2012.06.001

On the Theory of Organic Catalysis “on Water”
Yousung Jung and R. A. Marcus
J. Am. Chem. Soc., 2007, 129, 5492
DOI: 10.1021/ja068120f

PM3 study of the domino reaction of nitroalkenes with silyl enol ethers
Luis R. Domingo, M. Teresa Picher and Juan Andrés
J. Phys. Org. Chem., 1999, 12, 24
DOI: 10.1002/(SICI)1099-1395(199901)12:1<24::AID-POC94>3.0.CO;2-B

Fluorophobic Acceleration of Diels−Alder Reactions
Kathleen E. Myers and Krishna Kumar
J. Am. Chem. Soc., 2000, 122, 12025
DOI: 10.1021/ja0019777

SCRF/Monte Carlo Study of Solvent Effects on a Polar [2+2] Cycloaddition
Dongchul Lim and William L. Jorgensen
J. Phys. Chem., 1996, 100, 17490
DOI: 10.1021/jp962409+

Design of a Bisamidinium Claisen Rearrangement Catalyst for Monodentate Substrates
Venkatachalam R. Annamalai, Elizabeth C. Linton and Marisa C. Kozlowski
Org. Lett., 2009, 11, 621
DOI: 10.1021/ol8026945

Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels−Alder Reaction
Hong Hu, Mark N. Kobrak, Changsen Xu and Sharon Hammes-Schiffer
J. Phys. Chem. A, 2000, 104, 8058
DOI: 10.1021/jp000449e

The Role of Solvent Friction in an Orbital Symmetry Controlled Reaction:  Ring Closure of a Carbonyl Ylide to cis-2,3-Diphenyloxirane
Matthew Lipson and Kevin S. Peters
J. Phys. Chem. A, 1998, 102, 1691
DOI: 10.1021/jp9801976

Organocatalytic Claisen Rearrangement:  Theory and Experiment
Martin Kirsten, Julia Rehbein, Martin Hiersemann and Thomas Strassner
J. Org. Chem., 2007, 72, 4001
DOI: 10.1021/jo062455y

Elucidation of Rate Variations for a Diels−Alder Reaction in Ionic Liquids from QM/MM Simulations
Orlando Acevedo, William L. Jorgensen and Jeffrey D. Evanseck
J. Chem. Theory Comput., 2007, 3, 132
DOI: 10.1021/ct6002753

Multiparameter correlation of the rate of a [2?+?2] cycloaddition reaction versus solvophobicity parameter and normalized polarity parameter in aqueous solutions
M. R. Gholami and A. Habibi Yangjeh
J. Phys. Org. Chem., 2000, 13, 468
DOI: 10.1002/1099-1395(200008)13:8<468::AID-POC258>3.0.CO;2-E

Modeling Rate-Controlling Solvent Effects. The Pericyclic Meisenheimer Rearrangement of N-Propargylmorpholine N-Oxide
Zoltán Mucsi, Anna Szabó, István Hermecz, Árpád Kucsman and Imre G. Csizmadia
J. Am. Chem. Soc., 2005, 127, 7615
DOI: 10.1021/ja042227q

Pseudospectral calculation of the gas-phase acidities of aliphatic alcohols
Clarissa O. Da Silva, Edilson C. Da Silva and M. A. Chaer Nascimento
Int. J. Quant. Chem., 1999, 74, 417
DOI: 10.1002/(SICI)1097-461X(1999)74:4<417::AID-QUA5>3.0.CO;2-J

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds
Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez and M. José Aurell
Tetrahedron Chem, 2024, 10, 100064
DOI: 10.1016/j.tchem.2024.100064

Ascorbyl Radicals as Reducing Agents in Copper-Catalyzed Redox Reactions
Caio Bezerra de Castro, Gabrielle Conciani, Everton M. da Silva, Joao Honorato, Walber Gonçalves Guimarães Júnior, André Farias de Moura, Javier Ellena, Arlene G. Corrêa, Otaciro Rangel Nascimento and Caterina G.C. Marques Netto
Inorg. Chem., 2025, 64, 22563
DOI: 10.1021/acs.inorgchem.5c00934

Solvent Effects on a Diels−Alder Reaction Involving a Cationic Diene:  Consequences of the Absence of Hydrogen-Bond Interactions for Accelerations in Aqueous Media
Gerben K. van der Wel, Jan W. Wijnen and Jan B. F. N. Engberts
J. Org. Chem., 1996, 61, 9001
DOI: 10.1021/jo9614248

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions
Orlando Acevedo and William L. Jorgensen
Acc. Chem. Res., 2010, 43, 142
DOI: 10.1021/ar900171c

Current Status of Transition-State Theory
Donald G. Truhlar, Bruce C. Garrett and Stephen J. Klippenstein
J. Phys. Chem., 1996, 100, 12771
DOI: 10.1021/jp953748q

Effects of the Hydrophobicity of the Reactants on Diels−Alder Reactions in Water
Ale Meijer, Sijbren Otto and Jan B. F. N. Engberts
J. Org. Chem., 1998, 63, 8989
DOI: 10.1021/jo981359x

Revisiting Hydrogen [1,5] Shifts in Cyclopentadiene and Cycloheptatriene as Bimolecular Reactions
Shinichi Yamabe, Noriko Tsuchida and Shoko Yamazaki
J. Chem. Theory Comput., 2005, 1, 944
DOI: 10.1021/ct0500646

A Hetero Retro Diels–Alder Reaction in Aqueous Solution: A Dramatic Water‐Induced Increase of the Equilibrium Constant and Inhibition of Cycloreversion
Jan W. Wijnen and Jan B. F. N. Engberts
Liebigs Ann./Recl., 1997, 1997, 1085
DOI: 10.1002/jlac.199719970607

Rationalizing and Adapting Water-Accelerated Reactions for Sustainable Flow Organic Processes
Katarzyna A. Maltby, Krishna Sharma, Marc A. S. Short, Sannia Farooque, Rosalie Hamill, A. John Blacker, Nikil Kapur, Charlotte E. Willans and Bao N. Nguyen
ACS Sustainable Chem. Eng., 2023, 11, 8675
DOI: 10.1021/acssuschemeng.3c02164

A free‐energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): Application to highly solvent‐dependent reactions
Kenji Hori, Toru Yamaguchi, Keita Uezu and Michinori Sumimoto
J Comput Chem, 2011, 32, 778
DOI: 10.1002/jcc.21653

Supramolecular Catalysis of a Catalysis-Resistant Diels–Alder Reaction: Almost Theoretical Acceleration of Cyclopentadiene Dimerization inside Cucurbit[7]uril
Foad N. Tehrani, Khaleel I. Assaf, Robert Hein, Casper M. E. Jensen, Thomas C. Nugent and Werner M. Nau
ACS Catal., 2022, 12, 2261
DOI: 10.1021/acscatal.1c05659

Understanding Rate Accelerations for Diels−Alder Reactions in Solution Using Enhanced QM/MM Methodology
Orlando Acevedo and William L. Jorgensen
J. Chem. Theory Comput., 2007, 3, 1412
DOI: 10.1021/ct700078b

Diels‐Alder Reaction with Hydrophilic Dienes and Dienophiles
Annadka Shrinidhi
ChemistrySelect, 2016, 1, 3016
DOI: 10.1002/slct.201600421

Theoretical study of keto–enol tautomerism by quantum mechanical calculations (the QM/MC/FEP method)
Thanayuth Kaweetirawatt, Toru Yamaguchi, Tsutomu Higashiyama, Michinori Sumimoto and Kenji Hori
J of Physical Organic Chem, 2012, 25, 1097
DOI: 10.1002/poc.2944

Retro-Diels−Alder Reaction in Aqueous Solution:  Toward a Better Understanding of Organic Reactivity in Water
Jan W. Wijnen and Jan B. F. N. Engberts
J. Org. Chem., 1997, 62, 2039
DOI: 10.1021/jo9623200

QM/MM Simulations for Diels−Alder Reactions in Water:  Contribution of Enhanced Hydrogen Bonding at the Transition State to the Solvent Effect
Jayaraman Chandrasekhar, Shane Shariffskul and William L. Jorgensen
J. Phys. Chem. B, 2002, 106, 8078
DOI: 10.1021/jp020326p

The water‐promoted Diels–Alder reaction in quaternary ammonium salts
Amit S. Nagare, Arpan Manna, Pramod D. Sonawane and Anil Kumar
J of Physical Organic Chem, 2015, 28, 665
DOI: 10.1002/poc.3469

Hybrid Quantum and Molecular Mechanical Simulations:  An Alternative Avenue to Solvent Effects in Organic Chemistry
Jiali Gao
Acc. Chem. Res., 1996, 29, 298
DOI: 10.1021/ar950140r

Conceptual, Qualitative, and Quantitative Theories of 1,3‐Dipolar and Diels–Alder Cycloadditions Used in Synthesis
Daniel H. Ess, Gavin O. Jones and K. N. Houk
Adv Synth Catal, 2006, 348, 2337
DOI: 10.1002/adsc.200600431

Water: An underappreciated reaction medium for photodimerizations
Vaitheesh Jeyapalan, Ramkumar Varadharajan, Giri Babu Veerakanellore and V. Ramamurthy
Journal of Photochemistry and Photobiology A: Chemistry, 2021, 420, 113492
DOI: 10.1016/j.jphotochem.2021.113492

Elucidation of Transition Structures and Solvent Effects for Epoxidation by Dimethyldioxirane
Corky Jenson, Jian Liu, Kendall N. Houk and William L. Jorgensen
J. Am. Chem. Soc., 1997, 119, 12982
DOI: 10.1021/ja971766a

An Antibody exo Diels-Alderase Inhibitor Complex at 1.95 Angstrom Resolution
Andreas Heine, Enrico A. Stura, Jari T. Yli-Kauhaluoma, Changshou Gao, Qiaolin Deng, Brett R. Beno, Kendall N. Houk, Kim D. Janda and Ian A. Wilson
Science, 1998, 279, 1934
DOI: 10.1126/science.279.5358.1934

Million-Fold Acceleration of a Diels−Alder Reaction due to Combined Lewis Acid and Micellar Catalysis in Water
Sijbren Otto, Jan B. F. N. Engberts and Jan C. T. Kwak
J. Am. Chem. Soc., 1998, 120, 9517
DOI: 10.1021/ja9816537

Catalysis in the Oil Droplet/Water Interface for Aromatic Claisen Rearrangement
Yiying Zheng and Jingping Zhang
J. Phys. Chem. A, 2010, 114, 4325
DOI: 10.1021/jp908018u

Combined ab initio and Free Energy Calculations To Study Reactions in Enzymes and Solution:  Amide Hydrolysis in Trypsin and Aqueous Solution
Robert V. Stanton, Mikael Peräkylä, Dirk Bakowies and Peter A. Kollman
J. Am. Chem. Soc., 1998, 120, 3448
DOI: 10.1021/ja972723x

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics
Christopher J. Cramer and Donald G. Truhlar
Chem. Rev., 1999, 99, 2161
DOI: 10.1021/cr960149m

Viscosity Dependence of Intra- and Intermolecular Diels–Alder Reactions
Shraeddha Tiwari and Anil Kumar
J. Phys. Chem. A, 2012, 116, 1191
DOI: 10.1021/jp208989z

Hydrophobic and Hydrogen-Bonding Effects on the Rate of Diels−Alder Reactions in Aqueous Solution
Thomas R. Furlani and Jiali Gao
J. Org. Chem., 1996, 61, 5492
DOI: 10.1021/jo9518011

Recent Advances in Lewis Acid Catalyzed Diels−Alder Reactions in Aqueous Media
Francesco Fringuelli, Oriana Piermatti, Ferdinando Pizzo and Luigi Vaccaro
Eur. J. Org. Chem., 2001, 2001, 439
DOI: 10.1002/1099-0690(200102)2001:3<439::AID-EJOC439>3.0.CO;2-B

On the role of interfacial hydrogen bonds in “on-water” catalysis
Kristof Karhan, Rustam Z. Khaliullin and Thomas D. Kühne
The Journal of Chemical Physics, 2014, 141
DOI: 10.1063/1.4902537

Predicting Solvent Effects on Reactions and Liquid-Liquid Equilibrium by Computer Simulation
M. Sheehan and P.N. Sharratt
Chemical Engineering Research and Design, 2000, 78, 1077
DOI: 10.1205/026387600528346

Synthesis of Dihydrobenzofurans with Quaternary Carbon Center under Mild and Neutral Conditions
Norihiko Takeda, Masafumi Ueda, Syunsuke Kagehira, Hiroyuki Komei, Norimitsu Tohnai, Mikiji Miyata, Takeaki Naito and Okiko Miyata
Org. Lett., 2013, 15, 4382
DOI: 10.1021/ol401897u

Thorpe−Ingold Acceleration of Oxirane Formation Is Mostly a Solvent Effect
Jakub Kostal and William L. Jorgensen
J. Am. Chem. Soc., 2010, 132, 8766
DOI: 10.1021/ja1023755

A study of solvent effects on the stereoselectivity of Diels–Alder reactions through molecular surface electrostatic potentials
M.R. Gholami, B.A. Talebi and M. Khalili
Tetrahedron Letters, 2003, 44, 7681
DOI: 10.1016/S0040-4039(03)01777-5