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Bioelectrical controls of morphogenesis

Michael Levin, Dany Adams, Sherry Aw, Junji Morokuma, Nestor Oviedo

Journal:

Developmental Biology

Année:

2006

Langue:

english

Fichier:

PDF, 69 KB

english, 2006

Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

Isegawa, Miho, Maeda, Satoshi, Tantillo, Dean J., Morokuma, Keiji

Journal:

Chemical Science

Année:

2014

Langue:

english

Fichier:

PDF, 956 KB

english, 2014

The ONIOM Method and Its Applications

Chung, Lung Wa, Sameera, W. M. C., Ramozzi, Romain, Page, Alister J., Hatanaka, Miho, Petrova, Galina P., Harris, Travis V., Li, Xin, Ke, Zhuofeng, Liu, Fengyi, Li, Hai-Bei, Ding, Lina, Morokuma, Keij

Journal:

Chemical Reviews

Année:

2015

Langue:

english

Fichier:

PDF, 5.87 MB

english, 2015

DISCOVERY OF FOUR GRAVITATIONALLY LENSED QUASARS FROM THE SLOAN DIGITAL SKY SURVEY

Oguri, Masamune, Inada, Naohisa, Clocchiatti, Alejandro, Kayo, Issha, Shin, Min-Su, Hennawi, Joseph F., Strauss, Michael A., Morokuma, Tomoki, Schneider, Donald P., G. York, Donald

Journal:

The Astronomical Journal

Année:

2008

Langue:

english

Fichier:

PDF, 1003 KB

english, 2008

NaCl-stimulated ATP synthesis in mitochondria of a halophyte Mesembryanthemum crystallinum L.

Tran, Dan Q., Konishi, Ayako, Morokuma, Masahiro, Toyota, Masanori, Agarie, Sakae

Journal:

Plant Production Science

Année:

2019

Fichier:

PDF, 1.03 MB

2019

IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

Feliu Maseras, Keiji Morokuma

Journal:

Journal of Computational Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 848 KB

english, 1995

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Lung Wa Chung, Hajime Hirao, Xin Li, Keiji Morokuma

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Année:

2012

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2012

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM

Vreven, Thom, Byun, K. Suzie, Komáromi, István, Dapprich, Stefan, Montgomery,, John A., Morokuma, Keiji, Frisch, Michael J.

Journal:

Journal of Chemical Theory and Computation

Année:

2006

Langue:

english

Fichier:

PDF, 385 KB

english, 2006

Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Lundberg, Marcus, Kawatsu, Tsutomu, Vreven, Thom, Frisch, Michael J., Morokuma, Keiji

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 2.73 MB

english, 2009

Molecular-Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O

Morokuma, K.

Journal:

The Journal of Chemical Physics

Année:

1968

Langue:

english

Fichier:

PDF, 720 KB

english, 1968

Geometry optimization with QM/MM methods II: Explicit quadratic coupling

Vreven, T., Frisch, M. J., Kudin, K. N., Schlegel, H. B., Morokuma, K.

Journal:

Molecular Physics

Année:

2006

Langue:

english

Fichier:

PDF, 213 KB

english, 2006

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n-butane conformation and SN2 reaction: RCl+Cl−

Humbel, Stéphane, Sieber, Stefan, Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 359 KB

english, 1996

Reactive Molecular Dynamics Simulation of Fullerene Combustion Synthesis: ReaxFF vs DFTB Potentials

Qian, Hu-Jun, van Duin, Adri C. T., Morokuma, Keiji, Irle, Stephan

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 4.14 MB

english, 2011

DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions

Sharma, Akhilesh K., Sameera, W. M. Chamil, Jin, Masayoshi, Adak, Laksmikanta, Okuzono, Chiemi, Iwamoto, Takahiro, Kato, Masako, Nakamura, Masaharu, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

2017

Langue:

english

Fichier:

PDF, 3.88 MB

english, 2017

A test of the new “integrated MO + MM” (IMOMM) method for the conformational energy of ethane and n-butane

Toshiaki Matsubara, Stefan Sieber, Keiji Morokuma

Journal:

International Journal of Quantum Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 697 KB

english, 1996

On the application of the IMOMO (integrated molecular orbital + molecular orbital) method

Thom Vreven, Keiji Morokuma

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 267 KB

english, 2000

Photochemistry of Methyl Ethyl Ketone: Quantum Yields and S1/S0-Diradical Mechanism of Photodissociation

Dr. Rebeka Nádasdi, Gábor L. Zügner, Mária Farkas, Prof. Sándor Dóbé, Prof. Satoshi Maeda, Prof. Keiji Morokuma

Journal:

ChemPhysChem

Année:

2010

Langue:

english

Fichier:

PDF, 622 KB

english, 2010

Critical Effect of Phosphane Ligands on the Mechanism of Carbon–Carbon Bond Formation Involving Palladium(II) Complexes: A Theoretical Investigation of Reductive Elimination from Square-Planar and T-Shaped Species

Valentine P. Ananikov, Djamaladdin G. Musaev, Keiji Morokuma

Journal:

European Journal of Inorganic Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 399 KB

english, 2007

A comparative study of various computational approaches in calculating the structure of pyridoxal 5′-phosphate (PLP)-dependent β-lyase protein. The importance of protein environment

Rajeev Prabhakar, Keiji Morokuma, Djamaladdin G. Musaev

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 88 KB

english, 2005

Transition structures for H2 elimination from XH4 hypervalent species (X = S, Se and Te). Ab initio MO study

Jerzy Moc, Andrea E. Dorigo, Keiji Morokuma

Journal:

Chemical Physics Letters

Année:

1993

Langue:

english

Fichier:

PDF, 609 KB

english, 1993

Comparison of single-walled carbon nanotube growth from Fe and Ni nanoparticles using quantum chemical molecular dynamics methods

Alister J. Page, Soma Minami, Yasuhito Ohta, Stephan Irle, Keiji Morokuma

Journal:

Carbon

Année:

2010

Langue:

english

Fichier:

PDF, 3.32 MB

english, 2010

A Chemical Genetics Approach Reveals H,K-ATPase-Mediated Membrane Voltage Is Required for Planarian Head Regeneration

Wendy S. Beane, Junji Morokuma, Dany S. Adams, Michael Levin

Journal:

Chemistry & Biology

Année:

2011

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2011

The IMOMO and IMONM methods for excited states. A study of the adiabatic S0 → T1,2 excitation energies of cyclic alkenes and enones

Robert D.J. Froese, Keiji Morokuma

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 539 KB

english, 1996

Theoretical investigation on nevirapine and HIV-1 reverse transcriptase binding site interaction, based on ONIOM method

Mayuso Kuno, Supa Hannongbua, Keiji Morokuma

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 348 KB

english, 2003

Molecular Orbital Studies of Hydrogen Bonds. III. C[Double Bond]O[middle dot][middle dot][middle dot]H[Single Bond]O Hydrogen Bond in H2CO[middle dot][middle dot][middle dot]H2O and H2CO[middle dot][middle dot][middle dot]2H2O

Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

1971

Langue:

english

Fichier:

PDF, 828 KB

english, 1971

[ACS Symposium Series] Transition State Modeling for Catalysis Volume 721 || Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms 13: Methane, Ethylene, and Acetylene Activation at a Cationic Iridium Center

Truhlar, Donald G., Morokuma, Keiji

Année:

1999

Langue:

english

Fichier:

PDF, 1.76 MB

english, 1999

Transition States of Binap–Rhodium(I)-Catalyzed Asymmetric Hydrogenation: Theoretical Studies on the Origin of the Enantioselectivity

Seiji Mori , Thom Vreven , Keiji Morokuma

Journal:

Chemistry – An Asian Journal

Année:

2006

Langue:

english

Fichier:

PDF, 832 KB

english, 2006

Diurnal changes in the power spectral characteristics of eye movements and heart rate variability in the human fetus at term

Seiichi Morokuma, Naoki Horimoto, Hitoo Nakano

Journal:

Early Human Development

Année:

2001

Langue:

english

Fichier:

PDF, 406 KB

english, 2001

Absolute determination of the magnetic flux quantum using superconducting magnetic levitation

Shiota, F., Miki, Y., Namba, A., Nezu, Y., Sakamoto, Y., Morokuma, T., Hara, K.

Journal:

IEEE Transactions on Instrumentation and Measurement

Année:

1995

Langue:

english

Fichier:

PDF, 354 KB

english, 1995

Prediction of the Dissociation Energy of Hexaphenylethane Using the ONIOM(MO:MO:MO) Method

Vreven, Thom, Morokuma, Keiji

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 37 KB

english, 2002

P01-95 - Family psychoeducational intervention for depression

S. Shimodera, K. Fukuzawa, H. Fujita, I. Morokuma, Y. Mino, S. Inoue

Journal:

European Psychiatry

Année:

2010

Langue:

english

Fichier:

PDF, 27 KB

english, 2010

Calculations of potential energy surfaces in the complex plane

Jaffe, Richard L., George, Thomas F., Morokuma, Keiji

Journal:

Molecular Physics

Année:

1974

Langue:

english

Fichier:

PDF, 871 KB

english, 1974

Competitive Mechanistic Pathways for Green-to-Red Photoconversion in the Fluorescent Protein Kaede: A Computational Study

Li, Xin, Chung, Lung Wa, Mizuno, Hideaki, Miyawaki, Atsushi, Morokuma, Keiji

Journal:

Journal of Physical Chemistry B

Année:

2010

Langue:

english

Fichier:

PDF, 4.56 MB

english, 2010

Role of Water in Mukaiyama–Aldol Reaction Catalyzed by Lanthanide Lewis Acid: A Computational Study

Hatanaka, Miho, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 970 KB

english, 2013

Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study

Basch, Harold, Mogi, Koichi, Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

1999

Langue:

english

Fichier:

PDF, 145 KB

english, 1999

Generation and Suppression of 3-/4-Functionalized Benzynes Using Zinc Ate Base (TMP−Zn−ate): New Approaches to Multisubstituted Benzenes

Uchiyama, Masanobu, Kobayashi, Yuri, Furuyama, Taniyuki, Nakamura, Shinji, Kajihara, Yumiko, Miyoshi, Tomoko, Sakamoto, Takao, Kondo, Yoshinori, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 369 KB

english, 2008

Mechanistic Origin of Chemo- and Regioselectivity of Nickel-Catalyzed [3 + 2 + 2] Cyclization Reaction

Komagawa, Shinsuke, Wang, Chao, Morokuma, Keiji, Saito, Shinichi, Uchiyama, Masanobu

Journal:

Journal of the American Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2013

Revealing the Dual Role of Hydrogen for Growth Inhibition and Defect Healing in Polycyclic Aromatic Hydrocarbon Formation: QM/MD Simulations

Li, Hai-Bei, Page, Alister J., Irle, Stephan, Morokuma, Keiji

Journal:

The Journal of Physical Chemistry Letters

Année:

2013

Langue:

english

Fichier:

PDF, 1.98 MB

english, 2013

Color Tuning in Rhodopsins: The Origin of the Spectral Shift between the Chloride-Bound and Anion-Free Forms of Halorhodopsin

Ryazantsev, Mikhail N., Altun, Ahmet, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

2012

Langue:

english

Fichier:

PDF, 985 KB

english, 2012

Relationship between arousal response in newborn infants before micturition and bed-wetting from 5 to 7years of age

Morokuma, Seiichi, Fukushima, Kotaro, Kato, Kiyoko

Journal:

Early Human Development

Année:

2013

Langue:

english

Fichier:

PDF, 128 KB

english, 2013

Mechanistic Studies on the Reversible Hydrogenation of Carbon Dioxide Catalyzed by an Ir-PNP Complex

Tanaka, Ryo, Yamashita, Makoto, Chung, Lung Wa, Morokuma, Keiji, Nozaki, Kyoko

Journal:

Organometallics

Année:

2011

Langue:

english

Fichier:

PDF, 543 KB

english, 2011

Excited-State Proton Transfer Controls Irreversibility of Photoisomerization in Mononuclear Ruthenium(II) Monoaquo Complexes: A DFT Study

Ding, Lina, Chung, Lung Wa, Morokuma, Keiji

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 2.88 MB

english, 2014

Asymmetric Phase-Transfer Catalysis with Homo- and Heterochiral Quaternary Ammonium Salts: A Theoretical Study

Petrova, Galina P., Li, Hai-Bei, Maruoka, Keiji, Morokuma, Keiji

Journal:

Journal of Physical Chemistry B

Année:

2014

Langue:

english

Fichier:

PDF, 5.46 MB

english, 2014

IMOMO(G2MS): A New High-Level G2-Like Method for Large Molecules and Its Applications to Diels−Alder Reactions

Froese, Robert D. J., Humbel, Stéphane, Svensson, Mats, Morokuma, Keiji

Journal:

Journal of Physical Chemistry A

Année:

1997

Langue:

english

Fichier:

PDF, 218 KB

english, 1997

Quantum Chemical Molecular Dynamics Simulations of Dynamic Fullerene Self-Assembly in Benzene Combustion

Saha, Biswajit, Shindo, Sho, Irle, Stephan, Morokuma, Keiji

Journal:

ACS Nano

Année:

2009

Langue:

english

Fichier:

PDF, 3.81 MB

english, 2009

AB Initio Molecular Orbital Study on the Periodic Trends in Structures and Energies of Hypervalent Compounds: Five-Coordinated XH5 Species Containing a Group 5 Central Atom (X = P, As, Sb, and Bi)

Moc, Jerzy, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

1995

Langue:

english

Fichier:

PDF, 1.99 MB

english, 1995

Reaction Pathway of the Conjugate Addition of Lithium Organocuprate Clusters to Acrolein

Nakamura, Eiichi, Mori, Seiji, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

1997

Langue:

english

Fichier:

PDF, 789 KB

english, 1997

Computational Study on the Working Mechanism of a Stilbene Light-Driven Molecular Rotary Motor: Sloped Minimal Energy Path and Unidirectional Nonadiabatic Photoisomerization

Liu, Fengyi, Morokuma, Keiji

Journal:

Journal of the American Chemical Society

Année:

2012

Langue:

english

Fichier:

PDF, 5.84 MB

english, 2012

Insights into the Mechanism of Selective Olefin Epoxidation Catalyzed by [γ-(SiO 4 )W 10 O 32 H 4 ] 4- . A Computational Study

Prabhakar, Rajeev, Morokuma, Keiji, Hill, Craig L., Musaev, Djamaladdin G.

Journal:

Inorganic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 624 KB

english, 2006

Why Do Pt(PR 3 ) 2 Complexes Catalyze the Alkyne Diboration Reaction, but Their Palladium Analogues Do Not? A Density Functional Study

Cui, Qiang, Musaev, Djamaladdin G., Morokuma, Keiji

Journal:

Organometallics

Année:

1998

Langue:

english

Fichier:

PDF, 204 KB

english, 1998