Nagaoka Laboratory Graduate School of Informatics Science, Nagoya University

NEWS

2022/04/10
Graphical_abstract
Dr. Carlos, Prof. Kitamura (Shizuoka University)'s paper 「Theoretical Prediction of pH-dependent Electronic Spectra in Aqueous Solution: A Combinational Application of QM/MM Calculations and Constant-pH Simulations with Configuration-Selection Scheme」 has been accepted in Chemical Physics Letters, 798, 139624 (2022) (IF: 2.328). Congratulations!
2022/03/04 Ms. Haruka Yotsuya (B4) received the 2021 Nagoya University President's Award. Congratulations!
2021/12/19
Graphical_abstract
Dr. Bouibes(Former PD), Dr. Takenaka (Current Prof. at University of Tokyo)'s paper "Development of Advanced Electrolytes in Na-ion Batteries: Application of Red Moon Method for Molecular Structure Design of SEI Layer" has been accepted in RSC Advances (IF:3.245). Congratulations!
2021/11/18 Mr. Rao (D3) was authorized as a THERS Interdisciplinary Frontier Next Generation Researcher (Decarbonization&Environment). Congratuations!
2021/09/21
Graphical_abstract
Prof. Kurisaki (Kobe University), Ms. Takahashi (Former MC graduate student), Prof. Kitamura (Shizuoka University)'s paper "Chloride Ions Stabilize Human Adult Hemoglobin in T-State, Competing with Allosteric Interaction of Oxygen Molecules" has been accepted in Journal of the Physical Chemistry B (IF:2.857). Congratulations!
2021/09/17
Graphical_abstract
Ms. Miho Tanaka (M2), Prof. Kitamura (Shizuoka University)'s paper "Data Scientific Study on Allosteric Regulation of Hemoglobin -The Role of Chloride Ion in Quaternary Structural Change-" has been accepted in Journal of Computer Chemistry, Japan. Congratulations!
2021/08/03
Dr. Takenaka (Current Prof. at University of Tokyo), Dr. Bouibes (Former PD)'s paper "Frontiers in Theoretical Analysis of Solid Electrolyte Interphase Formation Mechanism" has been accepted in Advanced Materials (IF:30.849). Congratulations!
2021/06/08 Ms. Miho Tanaka (M2) was awarded the Scholarship Award at SCCJ Conference 2021 Spring (online). Congratulations!
2021/06/02 Ms. Nisrine (D1) was awarded the Excellent Poster Award at the 23rd Theoretical Chemistry Symposium (online). Congratulations!
2021/03/07
Graphical_abstract
Mr. Takami (M2), Prof. Kitamura (Shizuoka University)'s paper "Performance Research of Clustering Methods for Detecting State Transition Trajectories in Hemoglobin" has been accepted in Journal of Computer Chemistry, Japan. Congratulations!
2021/01/22 Dr. Soumen Saha (former Ncube postdoc) has become an associate professor at Triveni Devi Bhalotia (TDB) College. Congratulations!
2021/01/18
Graphical_abstract
Ms. Misawa (D3), Dr. Suzuki (PD) and Dr. Saha (PD, ESICB)'s paper "Atomistic Simulation of Polymerization Reaction by (Pyridylamido)Hf(IV) Catalyst: Both Reaction Rate and Living Character of Catalytic System Influenced by Its Counteranions" has been accepted in The Journal of the Physical Chemistry B (IF:2.857). Congratulations!
2021/01/12
Graphical_abstract
Prof. Kitamura (Shizuoka University)'s paper "A Constant-pH Hybrid Monte Carlo Method with Configuration-Selection Scheme using Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with pH-Dependent Solvation Shell" has been accepted in Journal of Chemical Theory and Computation (IF:5.390). Congratulations!
2020/12/09
Graphical_abstract
Ms. Misawa (D3), Dr. Suzuki (PD) and Dr. Saha (PD, ESICB)'s paper "Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3- vs. B(C6F5)4-" has been accepted in Organometallics (IF:4.060). Congratulations!
2020/11/24
Graphical_abstract
Dr. Bouibes (PD, JSPS) and Dr. Saha (PD, ESICB)'s paper "Theoretically Predicting the Feasibility of Highly-Fluorinated Ethers as Promising Diluents for Non-flammable Concentrated Electrolytes" has been accepted in Scientific Reports (IF:3.998). Congratulations!
2020/11/11 Mr. Kei Takami (M2) was awarded the Scholarship Award at SCCJ Conference 2020 Fall (online). Congratulations!
2020/10/01 Dr. Yukichi Kitamura (former Ncube postdoc) was promoted to an assistant professor of Department of Applied Chemistry and Biochemical Engineering, Faculty of Engineering, Shizuoka University. Congratulations!
2020/07/12
Graphical_abstract
Mr. Rao's' paper "Ab initio Quantitative Prediction of Tacticity in Radical Polymerization of Poly(methyl methacrylate) by Molecular Simulation Technique with the Conformation Indexing for Multiple Transition States" was published in The Journal of the Physical Chemistry C (IF:4.189). Congratulations!
2020/03/11
Graphical_abstract
Prof. Takenaka (The University of Tokyo) and Dr. Inagaki (PD, IMS)'s paper "Theoretical Analysis of Electrode-dependent Interfacial Structurs on Hydrate-melt Electrolytes" has been accepted in The Journal of Chemical Physics (IF:2.843). Congratulations!
2020/03/09
Graphical_abstract
Prof. Takayanagi (Shiga University)'s' paper "Scalable and Precise Synthesis of Armchair-Edge Graphene Nanoribbon in Metal-Organic Framework" was published in Journal of The American Chemical Society (IF:14.695). Congratulations!
2019/09/19
Graphical_abstract
Dr. Bouibes (PD, JSPS), Prof. Takenaka (The University of Tokyo) and Dr. Saha (PD, ESICB)'s paper "Microscopic Origin of the Solid Electrolyte Interphase Formation in Fire-Extinguishing Electrolyte: Formation of Pure Inorganic Layer in High Salt Concentration" has been accepted in The Journal of Physical Chemistry Letters (IF:7.329). Congratulations!
2019/07/31 "OWARI COMPLEX SEMINAR LXXIX (Speaker: Dr. MISHIMA Hirokazu (Nagoya University))" was successfully held on Aug. 6th. Thank you!
2019/06/13
Graphical_abstract
Dr. Bistafa's paper "Vibrational Spectroscopy in Solution Through Perturbative Ab Initio Molecular Dynamics Simulations" has been accepted in Journal of Chemical Theory and Computation (IF:5.399). Congratulations!
2019/06/07
Graphical_abstract
Ms. Nana Misawa (D2) was awarded the Best Poster Award at the 35th Symposium on Chemical Kinetics and Dynamics in Hiroshima. Congratulations!
2019/05/13
Graphical_abstract
Dr. Inagaki(IMS)'s paper "Electrode Polarization Effects on Interfacial Kinetics of Ionic Liquid at Graphite Surface: An Extended Lagrangian-based Constant Potential Molecular Dynamics Simulation Study" has been accepted in Journal of Computational Chemistry (IF:3.221). Congratulations!
2019/04/04
Graphical_abstract
Ms. Miyazaki(Univ. of Tokyo), Prof. Takenaka(Univ. of Tokyo) and Mr. Fujie's paper "Impact of Cis- versus Trans- configurationormation of butylene carbonate electrolyte on microscopic SEI formation processes in lithium-ion batteries" has been accepted in ACS Applied Materials & Interfaces(IF:8.097). Congratulations!
2019/04/01 Prof. Masayoshi Takayanagi (Shiga University) was promoted to Associate Proffesor of The Center for Data Science Education and Research, Shiga University. Congratulations!
2019/03/22 Himakajima Workshop 2019 Spring "Multiscale Simulation and Data Science of Complex Molecular Systems" (2019/03/21-22) was successfully over. Photos
2019/03/06
Graphical_abstract
Prof. Takenaka (The University of Tokyo)'s paper "Microscopic Elucidation of Solid-Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules" was published in The Chemistry Record (IF:4.891). Congratulations!
2019/02/16 Prof. Norio Takenaka (Ncube collaborator (ESICB)) was promoted to Project Assistant Proffesor of Department of Chemical System Engineering, The University of Tokyo. Congratulations!
2018/12/25
Graphical_abstract
Mr. Fujie's paper "SEI Film Formation Simulation by Using Red Moon Method Combined with QM/MM Method" was published in Journal of Computer Chemistry, Japan. Congratulations!
2018/11/09 "OWARI COMPLEX SEMINAR LXXVIII (Speaker:Prof. John E.Straub (Boston University))" was successfully held on Nov. 14. Thank you!
2018/10/31
Graphical_abstract
Dr. Inagaki's paper "The Crucial Role of Electron Transfer from Interfacial Molecules in Negative Potential Shift of Au Electrode Immersed in Ionic Liquid" was published in Physical Chemistry Chemical Physics (IF:3.906). Congratulations!
2018/10/24 Prof. Takenaka (ESICB) was awarded the the prize of the Committee of Battery Technology of the Electrochemical Society of Japan at the 59th Battery Symposium, held in Japan in Osaka. Congratulations!
2018/09/21 Dr. Matsumoto's paper "Atomistic Chemical Computation of Olefin Polymerization Reaction Catalyzed by (Pyridylamido)hafnium(IV) Complex: Application of Red Moon Simulation" was published in Journal of Computational Chemistry (IF:3.221). Congratulations!
2018/08/31
Graphical_abstract
Dr. Bistafa's paper "Microscopic Origin of Different Hydration Pattern of Paranitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free Energy Gradient Method" was published in The Journal of Physical Chemistry B (IF:3.146). Congratulations!
2018/08/29 Prof. Takayanagi's paper "Selective sorting of polymers with different terminal groups using metal-organic frameworks" was published in the Nature Communications (5YIF:13.691). Congratulations!
2018/07/25
Graphical_abstract
Dr. Bouibes's paper "Concentration Effect of Fluoroethylene Carbonate on the Formation of Solid Electrolyte Interphase Layer in Sodium-Ion Batteries" has been accepted in ACS Applied Materials & Interfaces(IF:8.097). Congratulations!
2018/07/11
Graphical_abstract
Mr. Fujie (DC2)'s paper "Red Moon Methodology Compatible with Quantum Mechanics/Molecular Mechanics Framework: Application to Solid Electrolyte Interphase Film Formation in Lithium-ion Battery System" has been accepted in The Journal of Chemical Physics (IF:2.843). Congratulations!
2018/06/22 Ms. Kasumi Miyazaki (DC2(The University of Tokyo)) was awarded the Poster Award at the 21st Theoretical Chemistry Symposium in Okazaki. Congratulations!
2018/05/11
Graphical_abstract
The work by Dr. Bistafa and Dr. Kitamura together with Prof. Ruiz-Lopez, "A Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials" has been accepted in Journal of Chemical Theory and Computation (an ACS journal(IF:5.245)). Congratulations!
2018/02/15 "OWARI COMPLEX SEMINAR LXXVII (Speaker: Dr. KODA Shin-ichi (Institute for Molecular Science))" was successfully held on Feb. 27. Thank you!
2018/02/03
Graphical_abstract
Dr. Saha's paper "Probing the Most Stable Isomer of Zirconium Bis(phenoxy-Imine) Cation : A Computational Investigation" was published in The Journal of Physical Chemistry A (IF:2.847). Congratulations!
2018/01/25 "OWARI COMPLEX SEMINAR LXXVI (Speaker: Prof. Amalendu Chandra (Indian Institute of Technology Kanpur))" was successfully held on Feb. 2. Thank you!
2018/01/24
Graphical_abstract
Prof. Takenaka's paper "Microscopic Formation Mechanism of Solid Electrolyte Interphase Film in Lithium-Ion Batteries with Highly Concentrated Electrolyte" was published in The Journal of Physical Chemistry C (IF:4.536). Congratulations!
2018/01/20
Poster
Lecture by Prof. Manuel F. Ruiz-Lopez (Visiting Professor) "Recent advances and future challenges in quantum/classical molecular dynamics simulations of complex systems" was successfully held on Jan. 23. Thank you!
2018/01/19 "OWARI COMPLEX SEMINAR LXXIV (Speaker: Prof. LU Yixin (National University of Singapore))" was successfully held on Jan. 22. Thank you!
2018/01/04
Graphical_abstract
Mr. Matsumoto (DC3)'s paper "Role of the Counter Anion in the Reaction Mechanism of Propylene Polymerization Catalyzed by (Pyridylamido)hafnium(IV) Complex" was published in Organometallics (IF:3.862). Congratulations!
2017/12/21 Prof. Takayanagi's paper "Sequence-regulated Copolymerization based on Periodic Covalent Positioning of Monomers along One-dimensional Nanochannels" was published in the Nature Communications (5YIF:13.092). Congratulations!
2017/12/05 Lecture by Prof. Manuel F. Ruiz-Lopez (Visiting Professor) was successfully held on Dec. 6th. Thank you!
2017/11/27 "OWARI COMPLEX SEMINAR LXXIII (Speaker: Prof. Shigenori Tanaka (Kobe University))" was successfully held on Dec. 5th. Thank you!
2017/10/31 Mr. Kentaro Matsumoto (DC3) was awarded the Best Poster Award at the 11th Annual Meeting of Japan Society for Molecular Science in Sendai. "Theoretical study on mechanism of stereoregular polymerization catalyzed by ion pair active species of Hf complex" Congratulations!
2017/06/21 Mr. Kentaro Matsumoto (DC3) was awarded the Best Poster Prize at the 33rd Symposium on Chemical Kinetics and Dynamics in Nagoya. "Counter anion effect in propylene polymerization catalyzed by (pyridylamide)Hf(IV) catalyst" Congratulations!
2017/05/01
??^
Dr. Suzuki (PD)'s paper "A Transformation Theory of Stochastic Evolution in Red Moon Methodology to Time Evolution of Chemical Reaction Process in the Full Atomistic System" was published in The Journal of Chemical Physics (IF:2.894). Congratulations!
2017/04/20 Mr. Kentaro Matsumoto (DC3) was awarded the CSJ Student Presentation Award 2017 at the 97th CSJ Annual Meeting . Congratulations!
2017/02/24 "OWARI COMPLEX SEMINAR LXXII (Speaker: Prof. Ashutosh Gupta (Udai Pratap (Autonomous) College))" was successfully held on Mar. 8th. Thank you!
2017/02/08 "OWARI COMPLEX SEMINAR LXXI (Speaker: Prof. Samantha Jenkins (Human Normal University))" was successfully held on Feb. 22nd. Thank you!
2017/01/27 "OWARI COMPLEX SEMINAR LXX (Speaker: Dr. Yuichi Tanaka (Kyushu University))" was successfully held on Feb. 1st. Thank you!
2016/12/02
??^
Mr.Matsumoto (DC2)'s paper "An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism" was published in Organometallics (IF:4.186). Congratulations!
2016/11/15
??^
Dr.Kurisaki (CREST)'s paper "Na+ Binding Is Ineffective in Forming a Primary Substrate Pocket of Thrombin" was published in J. Phys. Chem. B (IF:3.187). Congratulations!
2016/11/02 Mr. Kentaro Matsumoto (DC2) was awarded the SINOPEC BEST POSTER AWARD at 4th international conference on molecular simulation (ICMS2016) in Shanghai. "Active site opening mechanism in olefin polymerization reaction catalyzed by (pyridylamide)Hf(IV) complex" Congratulations! A certificate of commendation is shown in "Photos".
2016/10/31 "OWARI COMPLEX SEMINAR LXIX (Speaker: Dr. Alessandro Genoni (Universite de Lorraine))" was successfully held on Nov. 1. Thank you!
2016/09/12 International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016)(2016/10/10-13) was successfully over. Thank you for your cooperation!
2016/07/08 Dr. Sandhya' paper "Revisiting the Stereochemistry of Propylene Isotactic Polymerization Reaction Mechanism on C2 Symmetric [SiH2(Ind)2ZrCH3]+ and [SiH2(Ind)2ZrCH3]+[CH3B(C6F5)3]-" (doi:10.1246/bcsj.20160119) is featured as a BCSJ Award Article in the BCSJ (Vol.89,No.9(scheduled for publication on Sep.15,2016)). Congratulations!
2016/07/06 Mr. Kentaro Matsumoto (DC2) was awarded the Poster Prize at 19th Theoretical Chemistry Symposium of Japan in Tokyo. "Molecular dynamics study on the ion pair dissociation process in the activation mechanism of (pyridylamide)Hf(IV) complex" Congratulations! A memorial shield of commendation is shown in "Photos".
2016/07/06
??^
Assistant Prof.Takenaka(ESICB), Ms. Ito(MC(Old)(DENSO(Present)), Mr. Matsumoto(DC2)'s paper "Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin" was published in J. Phys. Chem. B (IF:3.187). Congratulations!
2016/07/02
??^
Dr. Purushotham (CREST), Assistant Prof.Takenaka(ESICB)'s paper "Additive Effect of Fluoroethylene and Difluoroethylene Carbonates for the Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: A Quantum Chemical Study" was published in RSC Advances (IF:3.289). Congratulations!
2016/05/18 "OWARI COMPLEX SEMINAR LXVIII (Speaker: Dr. Yukihiro Okuno (FUJIFILM Corporation))" was successfully held on June 1. Thank you!
2016/05/11
??^
Dr.Kurisaki (CREST), Assistant Prof.Takayanagi(CREST)'s paper "The Bound Na+ is Negative Effecter for Thrombin-Substrate Stereospecific Complex Formation" was published in J. Phys. Chem. B (IF:3.302). Congratulations!
2016/04/01 Congratulations! A Japan-France Bilateral Joint Research Project Awarded! (Not an April fool!) New projects awarded FY2016 JSPS funding programs, were announced and one project Nagaoka Lab proposed, "Japan-France Joint Research Project on Computational Molecular Technology: Adva nced Simulations of Complex Chemical Systems Dynamics" was selected as a new project.
It will be carried out from Apr.1,2016 to Mar.31,2018 (Planned). The PI on the Freanch side is Prof. Manuel F. Ruiz-Lopez (University of Lorraine, France). Lab members, let's work together for the final success!
2016/01/29 Dr. C. Bistafa joins the lab as a post doctoral fellow. Welcome (again)!
2016/01/29 Prof. Manuel F. Ruiz-Lopez (University of Lorraine, France) makes a short stay for collaborative research as a visiting professor. Welcome!
2016/01/22
??^
Assistant Prof.Takenaka(ESICB), Dr.Kitamura (CREST)'s paper "Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and its Application to Isomerization Reaction of Glycine in Aqueous Solution" was published in J. Phys. Chem. B (IF:3.302). Congratulations!
2015/12/08
??^
Dr.Pakhira(JSPS), Assistant Prof.Takayanagi(CREST)'s paper "Diverse Rotational Flexibility of Substituted Dicarboxylate Ligands in Functional Porous Coordination Polymers" was published in J. Phys. Chem. C (IF:4.772). Congratulations!
2015/12/04
??^
Dr.Kurisaki (CREST), Dr.Barberot (CREST), Assistant Prof.Takayanagi(CREST)'s paper "Dewetting of S1-Pocket via Water Channel Upon Thrombin-Substrate Association Reaction" was published in J. Phys. Chem. B (IF:3.302). Congratulations!
2015/11/20
??^
Assistant Prof.Takayanagi(CREST), Dr.Pakhira(JSPS)'s paper "Control of Diffusion and Conformation Behavior of Methyl Methacrylate Monomer by Phenylene Fin in Porous Coordination Polymers" was published in J. Phys. Chem. C (IF:4.8). Congratulations!
2015/08/29
??^
Prof.Asada, Mr.Ando, Mr.Sakurai, Prof.Koseki(Osaka Pref.Univ.)'s paper "Efficient Approach to Include Molecular Polarizations Using Charge and Atom Dipole Response Kernels to Calculate Free Energy Gradients in QM/MM Scheme" was published in Phys.Chem.Chem.Phys. (IF:4.493). Congratulations!
2015/08/25
??^
Assistant Prof.Takayanagi(CREST)'s paper "Molecule-Level Studies on Dynamic Behavior of Oligomeric Chain Molecules in Porous Coordination Polymers" was published in J. Phys. Chem. C(IF:4.8). Congratulations!
2015/07/21
??^
Assistant Prof.Takenaka(ESICB), Mr.Sakai(MC2), Mr.Suzuki(DC3) and Dr.Uppula(PD)'s paper "A Computational Chemical Insight into Microscopic Additive Effect on Solid Electrolyte Interphase Film Formation in Sodium-Ion Batteries: Suppression of Unstable Film Growth by Intact Fluoroethylene Carbonate"was published in J. Phys. Chem. C(IF:4.8). Congratulations!
2015/06/11 Assistant Prof.Takenaka (ESICB) was awarded the Best Presentation Award at 18th Theoretical Chemistry Symposium of Japan in Osaka . Congratulations!
2015/06/04 The 3rd FCS School "Introduction to Molecular Simulation"will be held on Jun. 23. Welcome!
2015/05/25
??^
??^
The application handbook for Masters' program from the Academic year 2016 (Spring Entrance) and October admission for Doctoral program from the Academic year 2015 (Autumn Entrance) are now available.
2015/05/15
??^
Mr. Suzuki (D3) and Dr. Koyano (Visiting Scholar)'s paper "Influence of Monomer Mixing Ratio on Membrane Nanostructure in Interfacial Polycondensation: Application of Hybrid MC/MD Reaction Method with Minimum Bond Convention"was published in J. Phys. Chem. B (IF:3.377). Congratulations!
2015/05/01 Assistant Prof.Takenaka(ESICB) was awarded the CSJ Presentation Award 2015 at the 95th CSJ Annual Meeting . Congratulations!
2015/03/25 Mr. Yuichi Kitamura (D3) was awarded the Excellent Doctor Prize at the 2014 Fiscal Year Graduation Ceremony at the Graduate School of Information Science . Congratulations! The honorary certificate and commemorative shield are shown in "Photos".
2015/02/04
??^
Dr. Kurisaki(JSPS) and Assistant Prof.Takayanagi(CREST)'s paper "Toward Understanding Allosteric Activation of Thrombin: A Conjecture for Important Roles of Unbound Na+ Molecules around Thrombin"was published in J. Phys. Chem. B (IF:3.377). Congratulations!
2014/11/17 Mr. Yuichi Suzuki (D3) was awarded the Student Prize at the 28th Annual Meeting of the Molecular Simulation Society of Japan (Nov. 12-14, 2014, Sendai). Congratulations! The honorary certificate is shown in "Photos".
2014/10/14 "OWARI COMPLEX SEMINAR LXIV (Speaker: Assoc. Prof. Chanan Angsuthanasombat (Mahidol University, Thailand))" was successfully held on Oct. 21. Thank you!
2014/07/11
??^
Mr.Kitamura(DC2,JSPS), Assistant Prof.Takenaka(ESICB) and Dr.Koyano(PD)'s paper "Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in Water"was published in Journal of Chemical Theory and Computation (IF:5.389). Congratulations!
2014/06/13 Mr. Yuichi Suzuki (D3) was awarded the Poster Prize at 17th Theoretical Chemistry Symposium of Japan in Nagoya. Congratulations! A memorial shield of commendation is shown in "Photos".
2014/05/30
??^
??^
The application handbook for Masters' program from the Academic year 2015 and October admission for Doctoral program from the Academic year 2014 are now available.
2014/05/15
??^
Dr. Kurisaki(JSPS) and Assistant Prof.Takayanagi(CREST)'s paper "Combined Mechanism of Conformational Selection and Induced Fit in U1A-RNA Molecular Recognition"was published in Biochemistry (IF:3.377). Congratulations!
2014/04/30
??^
Assistant Prof.Takenaka(ESICB), Mr.Suzuki(DC3) and Mr.Sakai(MC2)'s paper "On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules"was published in J. Phys. Chem. C(IF:4.8). Congratulations!
2014/04/08
??^
Assistant Prof.Takayanagi(CREST) and Dr. Kurisaki(JSPS)'s paper "Non-Site-Specific Allosteric Effect of Oxygen on Human Hemoglobin under High Oxgen Partial Pressure"was published in Scientific Reports (a primary research publication from the publishers of Nature). Congratulations!
2014/04/03 "OWARI COMPLEX SEMINAR LXII (Speaker: Mr. Tomoya Ichino (Graduate School of Engineering, Mie University))" was successfully held on Apr. 17. Thank you!
2014/04/03 "OWARI COMPLEX SEMINAR LXI (Speaker: Prof. Ahmed M. El-Nahas (El-Menoufia University, Egypt))" was successfully held on Apr. 7. Thank you!
2014/03/27 "OWARI COMPLEX SEMINAR LX (Speaker: Prof. Gao Yi-qin (Peking University))" was successfully held on Mar. 26. Thank you!
2014/03/18 "OWARI COMPLEX SEMINAR LIX (Speaker: Dr. Cherumuttathu H. Suresh (CSIR-NIIST, India))" was successfully held on Mar. 20. Thank you!
2014/02/21 17th Theoretical Chemistry Symposium will be held on May 22-24. Welcome!
2014/02/08 Asian International Symposium - Theoretical Chemistry, Chemoinformatics, Computational Chemistry - will be held on March 29. Welcome!
2013/12/01
??^
??^
The application handbooks for Second Stage of Doctoral Programs (Master's Course) and First Stage of Doctoral Programs (Doctor's Course) from the Academic year 2014 are now available.
2013/10/01 Congratulations! A CREST Awarded! New projects awarded FY2013 JST funding program "CREST"(*), were press-released and one project Nagaoka Lab proposed, "Establishment of Computational Molecular Technology towards Macroscopic Chemical Phenomena -Molecular Control of Complex Chemical Reactions, Stereospecificity and Aggregate Structures-"was selected as a new project. (A few PDs wanted urgent and Graduate Students Opening! (With financial support))
Among 6 awarded, only one theoretical and computational project! It will be carried out from Oct.1,2013 to Mar.31,2019 (5 years and half). Let's work together for the final success! (*CREST is a JST funding program for team-oriented research with the aim of achieving the strategic goals set forth by the government. The objective is to creat revolutionary technological seeds for science and technology innovation.)
2013/12/11 "OWARI COMPLEX SEMINAR LVIII (Speaker: Dr. Rigoberto Hernandez (Georgia Institute of Technology, USA))" was successfully held on Dec. 10. Thank you!
2013/11/21 "OWARI COMPLEX SEMINAR LVII (Speaker: Dr. Vladimir Malkin, DrSc. (Slovak Academy of Sciences, Slovakia))" was successfully held on Nov. 20. Thank you!
2013/11/18 "OWARI COMPLEX SEMINAR LVI (Speaker: Mr. Takehiro Yoshikawa (Graduated school of Science and Engineering, Saitama University))" was successfully held on Nov. 18. Thank you!
2013/08/06 Mr.Suzuki and Dr.Takenakas' paper "A Hybrid MC/MD Reaction Method with Rare Event-Driving Mechanism: Atomistic Realization of 2-Chlorobutane Racemization Process in DMF Solution" was accepted for publication in Chemical Physics Letters. Congratulations!
2013/08/05 "OWARI COMPLEX SEMINAR LV (Speaker: Dr. Miyabi Hiyama (The Institute for Solid State Physics, The University of Tokyo))" was successfully held. Thank you!
2013/07/30 "OWARI COMPLEX SEMINAR LIV (Speaker: Dr. Jun-ya Hasegawa (Catalysis Research Center, Hokkaido University))" was successfully held. Thank you!
2013/07/18 "OWARI COMPLEX SEMINAR LIII (Speaker: Dr. Kei-ichi Okazaki (National Institutes of Health (NIH), USA))" was successfully held. Thank you!
2013/05/22
??^
??^
The application handbook for Masters' program from the Academic year 2014 and October admission for Doctoral program from the Academic year 2013 are now available.
2013/04/24
??^
Dr.Takayanagi and Dr. Kurisakis' paper "Oxygen Entry through Multiple Pathways in T-state Human Hemoglobin"was accepted for publication in The Journal of Physical Chemistry B(Part B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter (Section: B: Biophysical Chemistry and Biomolecules)). Congratulations!
2013/04/18-19 "2013Minimum Lectures"was successfully done. Good jobs!
2013/04/12 "OWARI COMPLEX SEMINAR LII (Speaker: Dr.Marcus Elstner (Karlsruhe Institute of Technology (KIT)))" was successfully held. Thank you!
2013/04/03 Walking&Cherry Blossom Viewing(Heiwa Park)was held. It was a fun. Any photo?
2012/12/11
??^
Dr. Okamoto and Dr. Koyanos' paper "A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation" (doi: 10.1246/bcsj.20120216) is featured as a Selcted Paper in the BCSJ (Vol.86,No.2(scheduled for publication on Feb.15,2013)). Congratulations!
2012/11/13 Dr.Yamamoto(PD(Former), Assistant Professor at Chiba Institute of Technology(Present))'s paper "A Ferryl-Oxo Species is Produced from Fenton's Reagent via Two-Step Pathway: Minimum Free-Energy Path Analysis" was accepted for publication in The Journal of Physical Chemistry B(Section: Liquids; Chemical and Dynamical Processes in Solution). Congratulations!
2012/11/09 Satellite Workshop of the SCJ-JST International Symposium: International Workshop on Recent Advances in Computational and Theoretical Chemistry (ictc2012) was successfully held. Thank you!
2012/10/23 Dr. Okamoto and Dr. Koyanos' paper "A Minimal Implementation of the AMBER-PAICS Interface for Ab Initio FMO-QM/MM-MD Simulation" was accepted for publication in the Bulletin of the Chemical Society of Japan. Congratulations!
2012/10/01 "OWARI COMPLEX SEMINAR LI (Speaker: Dr. AbdelRahman A. Dahy (Assiut University))" was held. Thank you!
2012/09/26 "OWARI COMPLEX SEMINAR L (Speaker: Dr. Taku Onishi(Mie University))" was held. Thank you!
2012/09/24 "OWARI COMPLEX SEMINAR XLIX (Speaker: Dr. Takefumi Yamashita(University of Tokyo))" was held. Thank you!
2012/06/18 Dr. Takenaka, Mr. Kitamura, Dr. Koyano's paper "An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: application to zwitterionic glycine in aqueous solution" was accepted for publication in the Journal Chemical Physics. Congratulations!
2012/06/01
??^
??^
The application handbook for Masters' program from the Academic year 2013 and October admission for Doctoral program from the Academic year 2012 are now available.
2012/05/12 JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2012)(2012/05/10-12) was held. Thank you!
2012/04/17 "OWARI COMPLEX SEMINAR XLIVIII (Speaker: Prof. Pornpan Pungpo(Ubonrathchathani University))" was held. Thank you!
2012/04/04 "OWARI COMPLEX SEMINAR XLIVII (Speaker: Dr. Toshifumi Mori(Stanford University))" was held. Thank you!
2012/02/29 Dr.Yu(PD(Former), Assistant Professor at Aoyama Gakuin University(Present))'s paper "Spatio-Temporal Characteristics of the Transfer Free Energy of Apomyoglobin into the Molecular Crowding Condition with Trimethylamine N-oxide: A Study with Three Types of the Kirkwood-Buff Integral" was accepted for publication in The Journal of Physical Chemistry B(Section: Biophysical Chemistry and Biomolecules). Congratulations!
2012/02/10 JST International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2012)(2012/05/10-12) will be held. Welcome!
2012/01/26 "OWARI COMPLEX SEMINAR XLVI (Speaker: Dr. G. Narahari Sastry(Indian Institute of Chemical Technology))" will be held. Welcome!
2011/12/02 Dr. Takenaka, Mr. Kitamura, Dr. Koyano's paper "The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water" was accepted for publication in Chemical Physics Letters. Congratulations!
2011/11/17 Dr. Masayoshi Takayanagi (PostDoc) was awarded the Poster Prize at 33rd Symposium on Solution Chemistry of Japan in Nagoya. Congratulations!
2011/10/18 "OWARI COMPLEX SEMINAR XLV (Speaker: Dr. Akihiro Yamane(Mie Chukyo University))" was held. Thank you!
2011/09/26 "OWARI COMPLEX SEMINAR XLIV (Speaker: Dr. Toshifumi Mori(Stanford University))" was held. Thank you!
2011/08/24 Mr. Kitamura, Dr. Takenaka, Dr. Koyano's paper "On the Smoothing of Free Energy Landscape of Solute Molecules in Solution: A Demonstration of the Stability of Glycine Conformers via Ab Initio QM/MM Free Energy Calculation" was accepted for publication in Chemical Physics Letters. Congratulations!
2011/7/23 Dr. Masayoshi Takayanagi (PostDoc) was awarded the WATOC Poster Prize at the Ninth Triennial Congress of the World Association of the Theoretical and Computational Chemists (WATOC2011) in Spain. Congratulations!
2011/07/03 Dr. Takayanagi's paper "Incipient Structural and Vibrational Relaxation Process of Photolyzed Carbonmonoxy Myoglobin: Statistical Analysis by Perturbation Ensemble Molecular Dynamics Method" was accepted for publication in Theoretical Chemistry Accounts. Congratulations!
2011/06/24 Mr. Yamada, Dr. Koyano, Dr. Okamoto's paper "Toward a New Approach for Determination of Solute's Charge Distribution to Analyze Interatomic Electrostatic Interactions in QM/MM Simulations" was accepted for publication in Journal of Computational Chemistry. Congratulations!
2011/06/15 A new book "Introduction to Biomolecular Simulations with Amber" (ScienceHouse Co., Ltd.) was published.
2011/05/20 "OWARI COMPLEX SEMINAR XXXXIII (Speaker: Dr. Nadtanet Nunthaboot?iMahasarakham University?j)" was held. Thank you!
2010/05/13 Dr.Takenaka, Mr.Kitamura and Dr.Koyano's paper "Reaction Path Optimization and Vibrational Frequency Analysis via Ab Initio QM/MM Free Energy Gradient (FEG) Method: Application to Isomerization Process of Glycine in Aqueous Solution" was accepted for publication in Theoretical Chemistry Accounts. Congratulations!
2011/03/29 "OWARI COMPLEX SEMINAR XXXXII (Speaker: Dr. Toru Saito, Osaka University)" was held. Thank you!
2011/02/16 Dr. Ikuo Kurisaki arrived to take up a PosDoc position. Our pleasure! Good luck!
2011/01/28 "OWARI COMPLEX SEMINAR XXXXI (Speaker: Dr. Akiya Suzuki, Daido University)" was held. Thank you!
2011/01/26 "OWARI COMPLEX SEMINAR XXXX (Speaker: Dr. Shohei Yamazaki, Hokkaido University)" was held. Thank you!
2010/12/13 "OWARI COMPLEX SEMINAR XXXIX (Speaker: Dr. Ikuo Kurisaki, Ritsumeikan University)" was held. Thank you!
2010/11/24 A new book "Computational Science of Molecular Systems - Dynamics and Structure of Many-electron and Many-atom Systems -" (Kyoritsu Shuppan Co., Ltd.) was published.
2010/10/18 Dr. D. Seatang (King Mongkut's Institute of Technology Ladkrabang, Thailand) makes a short stay for collaborative research.
2010/09/29 Mr. Ohta's paper "Unveiling Thermal Transitions of Polymers in Subnanometre Pores" was accepted for publication in Nature Communications. Congratulations!
2010/08/26 "OWARI COMPLEX SEMINAR XXXVIII (Speaker: Dr. Takeshi Ishikawa, Gifu University)" was held. Thank you!
2010/08/19 Dr. Okamoto, Mr. Yamada, and Dr. Koyano's paper "A Minimal Implementation of the AMBER-GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation" was accepted for publication in Journal of Computational Chemistry. Congratulations!
2010/08/18 Dr. Takayanagi's paper "Structural Dynamics of Clamshell Rotation during the Incipient Relaxation Process of Photodissociated Carbonmonoxymyoglobin: Statistical Analysis by Perturbation Ensemble Method" was accepted for publication in The Journal of Physical Chemistry B. Congratulations!
2010/08/18 Dr. Yu's paper"Influence of Hydrostatic Pressure on Dynamics and Spatial Distribution of Protein Partial Molar Volume: Time-Resolved Surficial Kirkwood-Buff Approach" was accepted for publication in The Journal of Physical Chemistry B. Congratulations!
2009/09/28
photo
D.M.Leitner & J.E.Straub, Eds."Proteins: Energy, Heat and Signal Flow" (CRC Press) has been published !
2009/02 Mr. Masayoshi Takayanagi (Graduate Student) was awarded Ph.D. Congratulations!
2008/12 Nagaoka Lab. published a book "An Easy Guide to Molecular Simulations" (Kodansha Sientific, Ltd.)
2008/09 Dr. Isseki Yu (PostDoc) promoted to an assistant professor at Aoyama Gakuin University. Congratulations!
2007/11 Mr. Masayoshi Takayanagi (Graduate Student) was awarded the Student Poster Prize at the 21st Annual Meeting of the Molecular Simulation Society of Japan (MSSJ) in Kanazawa. Congratulations!
2007/09 Dr. Isseki Yu (Postdoc) was awarded the Best Poster Award at the 3rd Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCIII) (Beijing). Congratulations!
Establishment of Molecular Technology towards the Creation of New Functions Elements Strategy Initiative for Catalysts and Batteries Kyoto University (ESICB) Computer Simulation of Energy Post-K International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems (MSCRS2016)