丞切 督紗 穿鯵 (Quantum Wave-packet Propagation) 号狛 貢 授-戚経 歳切-疑径俳 (Ab Initio Molecular Dynamics, AIMD) 号狛税 戚経 尻姥人 陳濃斗 覗稽益轡 鯵降

捺塘-段 (femtosecond) 獣娃 呪層拭辞 遭楳鞠澗 疑径俳 引舛拭辞税 搾-舘伸(non-adiabatic) 反引人 働失拭 企廃 旋遂 貢 戚経 背汐 尻姥 <== 級近 穿切雌殿昔 歳切級税 姥繕働失引 歳韻俳 働失税 背汐

Plasma 雌殿拭 淫食馬澗 鉢俳曽級(BXn, AlXn, CnXm; X=F, Cl; n=1~3, m=2~8)税 級近 穿切雌殿 働失貢 鋼誓 井稽拭 淫廃 戚経 域至

政奄鉢杯弘, 巷奄鉢杯弘, 政奄榎紗鉢杯弘, 持鉢杯弘級税 歳切姥繕人 穿切姥繕税 働失引, 益軒壱 鋼誓 掻娃端/穿戚雌殿(TS) 貼事 貢 鋼誓 五朝艦葬拭 企廃 戚経 尻姥

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[51]

Practical approximation of the non-adiabatic coupling terms for same-symmetry interstate crossings by using adiabatic potential energies only ; K. K. Baeck and H. An (2017)

J.Chem.Phys. Vol. 146, pp. 064107-1~8., 14 Feb. 2017. {http://dx.doi.org/10.1063/1.4975323}

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[50]

Fully transparant, non-volatile bipolar resistive memory based on flexible copolyimide films

H.-C. Yu, M. Y. Kim, M. Hong, K. Nam, J.-Y. Choi, K.-H. Lee, K. K. Baeck, K.-K. Kim, S. Cho, C.-M. Chung (2017)

Electron. Mater. Lett. Vol. 13, No(1), pp. 1-8, Jan. 2017, {http://dx.doi.org/10.1007/s13391-017-6148-z}

[49]

Electronic and non-adiabatic dynamics: general discussion

A. Orr-Ewing, J. R. R. Verlet, ..., K. K. Baeck, ..., and S. P. Neville,(Total 38 authors) (2016)

Faraday Discuss, Vol. 194, pp. 209-257. 1 Dec. 2016. {http://dx.doi.org/10.1039/c6fd90070d}

[48]

Structural dynamics: general discussion

P. Decleva, A. Orr-Ewing, ..., K. K. Baeck, ..., and C. Burger,(Total 33 authors) (2016)

Faraday Discuss, Vol. 194, pp. 583-620. 1 Dec. 2016. {http://dx.doi.org/10.1039/c6fd90072k}

[47]

Basics of the Time-Dependent Wave-Packet Propagation for Photodissociations of Polyatomic Systems

K. K. Baeck (2016)

Int. J. Quant. Chem. Vol. 116, Issue(8), pp. 634-643. 15 Apr. 2016 {http://dx.doi.org/10.1002/qua.25088}

[46]

Fully Transparent Nonvolatile Resistive Polymer Memory

H.-C. Yu, Y.-S. Kim, J.-S. Lee, K.-H. Lee, K. K. Baeck, K.-K. Kim, S. Cho, C.-M. Chung (2016)

J. Poly. Sci. A. Poly. Chem. Vol. 54, Issue(7), pp. 918-925. 1 Apr. 2016 {http://dx.doi.org/10.1002/pola.27897}

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[45]

Dynamic Symmetry Breaking Hidden in Fano Resonance of a Molecule: S1 State of Diazirine Using Quantum Wave Packet Propagation ; Y.C. Park, H. An, Y. S. Lee, and K. K. Baeck (2016)

J. Phys. Chem. A. Vol. 120, Issue(6), pp. 932-938. 18 Feb. 2016 {http://dx.doi.org/10.1021/acs.jpca.5b11052}

[44]

A practical and efficient diabatization that combines Lorentz and Laplace functions to approximate nonadiabatic coupling terms ; H. An and K. K. Baeck (2015)

J. Chem. Phys. Vol. 143, Issue(19), pp.194102. 16 Nov. 2015 [http://dx.doi.org/10.1063/1.4935607]

[43]

Factors affecting the branching ratio of a photodissociation: Thiophenol studied by quantum wave-packet dynamics ; H. An, H. Choi, Y. S. Lee, and K. K. Baeck (2015)

ChemPhysChem. Vol. 17, Issue(7), pp.1529-1534. 18 MAY 2015. {http://dx.doi.org/10.1002/cphc.201500060}

[42]

Branching Ratio between Proton Transfer and Electron Transfer Channels of a Bidirectional Proton-Coupled Electron Transfer ; H. An, and K. K. Baeck, (2014)

J.Phys.Chem.Lett. Vol. 5, pp. 1307-1311. (2014) {http://dx.doi.org/10.1021/jz500396r}

[41]

Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states ; H. Choi, Y. C. Park, Y. S. Lee, H. An, and K. K. Baeck, (2013)

Chem.Phys.Lett. Vol. 580, pp. 32-36. (2013) {http://dx.doi.org/10.1016/j.cplett.2013.06.056}

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[40]

Density functional theory calculations for simple prototypes of perfluorocarbons: neutral and anionic c-C4F8 and 2-C4F8 {http://dx.doi.org/10.1016/j.jfluchem.2013.01.002}

H. Choi, Y. C. Park, Y. S. Lee, and K. K. Baeck, J. Fluorine Chem., (2013) Vol. 146, pp 46-52.

[39]

Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels{http://dx.doi.org/10.1007/s00214-012-1212-0}

Y. C. Park, H. An, H. Choi, Y. S. Lee, and K. K. Baeck, Theor. Chem. Acc., (2012) Vol. 131:1212.

[38]

Quantum wave-packet propagation study of the photochemistry of phenol; Isotope effects (Ph-OD) and the direct excitation to the 1ヰヲ* state

H. An and K. K. Baeck, J. Phys. Chem. A, Vol. 115, pp. 13309-13315 (2011).

[37]

Predissociative T1 and S1 States of carbonyl chlorofluoride (ClFCO) and their photodissociative pathways

K. Lee and K. K. Baeck, Mol. Phys. Vol. 11, pp. 1427-1437 (2011).

[36]

Ab Initio Study of the Transition State of Direct Isomerization from ClOCl to ClClO on the S0 and S1 State

H. An, K. Lee, and K. K. Baeck, Bull. Korean. Chem. Soc. Vol. 32, pp. 701-704 (2011).

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[35]

New Synthetic Routes for Silaheterocycles: Reactions of a Chlorosilylenoid with Aldehydes

Y.M.Lim, C.H.Park, S.J.Yoon, H.M.Cho, M.E.Lee, and K. K. Baeck, Organometallics, Vol. 29, pp. 1355-1361 (2010).

[34]

Structures of Pyridazine in the S1 and D0 States: Experiment and Theory

D. -S. Ahn, K.-W. Choi, S. J. Baek, Y. S. Choi, S. Lee, H. Choi, K. K. Baeck, and S. K. Kim, ChemPhysChem, Vol. 9, pp. 1610-1616 (2008)

[33]

State-selective predissociation dynamics of methylamines: The vibronic and H/D effects on the conical intersection dynamics

D. -S. Ahn, J. Lee, J. -M. Choi, K. -S. Lee, S. J. Baek, K. Lee, K. K. Baeck, and S. K. Kim, J. Chem. Phys., Vol. 128, pp. 224305-1~7 (2008).

[32]

A Theoretical Study of the Low-lying Excited Electronic States of Thiocarbonyl Chlorofluoride, ClFCS, and Their Dissociation Pathways

K.Lee and K. K. Baeck, J. Chem. Phys., Vol. 127 (No 23), pp. 234301 (11 pages) (2007).

[31]

Modeling of thermal effects on photo-dissociation dynamics of diatomic molecular ion HCl+

P. Lou, C. K. Mondal, S. Kang, K. Lee, K. K. Baeck, and J. Y. Lee, Chem. Phys. Vol. 336, pp. 103-108 (2007).

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[30]

A Stable Magnesium Bromosilylenoid: Transmetalation of a Lithium Bromosilylenoid by Magnesium Bromode

Y. M. Lim, H. M. Cho, M. E. Lee, and K. K. Baeck, Organometallics, Vol. 25, No. 21, pp. 4960-4964, October 9, (2006)

[29]

A Quantum Chemical Study on the Mechanism of S-Coordinated Tetrazole-Thiolato Formation by the Reaction of Organic Isothiocyanates with Metal Azido Complexes of Pt(II), Pd(II), and Sn

K. Lee, Y. -J. Kim, K. K. Baeck, J. Organomet. Chem., Vol. 690, pp. 4319-4329 (2005)

[28]

Theoretical Study on Low-lying Excited States of X2CY (X=F, Cl; Y=O, S) by Using the Equation-of-Motion Coupled-Cluster Theory

H. Choi and K. K. Baeck, Mol. Phys., Vol. 103, pp. 2247-2254 (2005)

[27]

Ab Initio Equation-of-Motion Coupled-Cluster Molecular Dynamics with "On-the-Fly" Diabatization: The Doublet-like Feature in the Photoabsorption Spectrum of Ethylene
H. Choi, K. K. Baeck, and T. J. Martinez, Chem. Phys. Lett., Vol. 398, pp. 407-413 (2004)

[26]

Structural Distortion of Pyridazine in the 1(n,ヰ*) Excited State: Evidence for Local Excitation

K.-W. Choi, D.-S. Ahn, S. Lee, H. Choi, K. K. Baeck, S.-U. Heo, S. J. Baek, Y. S. Choi, and S. K. Kim, ChemPhysChem, Vol. 5, pp. 737-739 (2004)

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[25]

Electron Diffraction of Molecules in Specific Quantum States: A Theoretical Study of Vibronically Excited s-Tetrazine

S. R. Ryu, R. M. Stratt, K. K. Baeck, and P. M. Weber, J. Phys. Chem. A, Vol. 108, pp. 1189-1199 (2004)

[24]

Ab Initio Molecular Dynamics with Equation-of-Motion Coupled-Cluster Theory: Electronic Absorption Spectrum of Ethylene K. K. Baeck and T. J. Martinez, Chem. Phys. Lett., 375, 299 (2003)

[23]

The Construction of Semi-diabatic Potential Energy Surfaces of Excited States for Use in AIMD Studies by the Equation-of-Motion Coupled-Cluster Method

K. K. Baeck and T. J. Martinez, Bull. Kor. Chem. Soc., 24, 712 (2003)

[22]

Ab initio theoretical study on the geometries and vibrational properties of the low-lying electronic states of neutral and anionic M3 (M=P,As,Sb,Bi): The photoelectronic spectroscopy of the anions

H.Choi, C.Park, and K.K.Baeck, J.Phys.Chem.A, Vol. 106(20), pp. 5177-5187 (2002)

[21]

Theoretical study on the structure, stability, and tautomerism of 2-aza-21-carba-23-X(thia or oxa)-porphyrin isomers

Y.Joo, K.K.Baeck, and C.H.Lee, J.Phys.Chem.A, Vol. 106(6), pp. 1035-1045 (2002)

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[20]

Effects of the magnetic part of the Breit term on bonding : Model calculations with small diatomic molecules 

S.Ryu, K.K.Baeck, Y.K.Han, and Y.S.Lee Bull.Korean Chem.Soc., Vol. 22, pp. 969-974 (2001)

[19]

The potential energy surface of excited singlet states of BCl by using the equation-of-motion coupled-cluster theory

K.K.Baeck and Y.Joo, Chem.Phys.Lett. Vol. 337, pp. 190-198 (2001)

[18]

Ab initoi study of the low-lying electronic states of Ag3-, Ag3, and Ag3+ : A coupled-cluster approach

J.Yoon, K.S.Kim, and K.K.Baeck, J.Chem.Phys., Vol. 112, pp. 9335-9342 (2000)

[17]

The analytic gradient with a reduced molecular orbital space for the equation-of-motion coupled-cluster theory : Systematic study of the magnitudes and trends in simple molecules 

K.K.Baeck and S.I.Jeon, Bull. Korean Chem. Soc., Vol.21, pp.720-726 (2000)

[16]

The analytic gradient for the equation-of-motion coupled-cluster energy with a reduced molecular orbital space : An application for the first excited state of formaldehyde 

K.K.Baeck, J. Chem. Phys., Vol. 112, pp.1-4 (2000)

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[15]

Theoretical study on spectroscopic properties of positive, neutral, and negative species of BCl2 and AlCl2 ; The stability of the negative species

K.K.Baeck, H.Choi, and S.Iwata, J. Phys. Chem., Vol.103, pp. 6772-6777 (1999)

[14]

Calculation of the chemical potentials of hard-sphere solute solvated in the hard-sphere solvents using the radial free-space distribution function

B.J.Yoon, K.K.Baeck, and S.I.Jeon, Chem. Phys. Lett., Vol. 301, pp. 481-486 (1999)

[13]

The effect of Urea on Volumetric and Viscometric Properties of Aqueous Solution of Poly(ethylene oxide)

S.I.Jeon and K.K.Baeck, Bull. Korean Chem. Soc., Vol. 19(11), pp. 1194-1198 (1998)

[12]

Ab initio study for the low lying electronic states of Al3 and Al3- : The photoelectron spectroscopy of Al3-

K.K.Baeck and R.J.Bartlett, J. Chem. Phys., Vol. 109(4), pp. 1334-1342 (1998)

[11]

Energies and structures of Cl2O2 calculated by density functional methods

Y.K.Han, K.H.Kim, Y.S.Lee, and K.K.Baeck, J. Mol. Struct. (Theochem), Vol. 431, pp. 185-189 (1998)

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[10]

Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory  methods

K.K.Baeck, J.D.Watts, and R.J.Bartlett, J. Chem. Phys., Vol. 107(10), pp. 3853-3863 (1997)

[09]

Ab initio study for chemical species in BCl3 plasma; Structure, Spectra, and Decomposition Paths

K.K.Baeck and R.J.Bartlett, J. Chem. Phys., Vol. 106(11), pp. 4604-4617 (1997)

[08]

The effect of one- and multi-particle basis on 2A1' ≧ 2A2''  transition of Al3

K. K. Baeck, Bull. Korean Chem. Soc., Vol.18(3), pp. 341-344 (1997)

[07]

Effects of the magnetic part of the Breit term on the  2バ states of diatomic hydrides

K.K.Baeck and Y.S.Lee, J. Chem. Phys., Vol. 100(4), pp. 2888-2895 (1994)

[06]

All-electron relativistic self-consistent-field calculations for CO and CO+

K.K.Baeck, M.S.Lee, and Y.S.Lee, Chem. Phys. Lett., Vol.198(3), pp. 273-278 (1992)

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[05]

All-electron relativistic SCF calculations for light  atoms and diatomic molecules

K.K.Baeck and Y.S.Lee, Bull. Korean Chem.Soc., Vol. 12(6), pp. 699-705 (1991)

[04]

Relativistic self-consistent-field calculatioins of spin-orbit splittings in diatomic hydrides

K.K.Baeck and Y.S.Lee, J.Chem.Phys., Vol.93(8), pp. 5775-5782 (1990)

[03]

Basis set selections for relativistic Self-Consistent Field calculatioins 

Y.S.Lee, K.K.Baeck and A.D.McLean, J.Comp.Chem., Vol. 10(7), pp. 112-117 (1989)

[02]

All-electron relativistic SCF calculations for B and CH

K.K.Baeck and Y.S.Lee, Chem.Phys.Lett., Vol. 147(4), pp.367-372 (1988)

[01]

Basis set requirements for small components besides kinetic balance in relativistic Self-Consistent-Field calculations of many electron  systems

Y.S.Lee and K.K.Baeck, Bull. Korean Chem. Soc., Vol. 7(6), pp. 428-433 (1986)

 

 

{奄展 俳綬走: Non SCI papers}

(6)

Quantum Chemical Study of Geometric, Energetic, and Spectroscopic Properties of XYO (X,Y=Cl, Br)

H. An, and K. K. Baeck, J. Nat. Sci. GWNU, Vol. 18, pp. 56-75 (2012).

(5)

Theoretical Study of the Low-lying Excited States of Carbonyl Chloride (ClFCO) by Using the Equation-of-Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) Method

K. Lee, and K. K. Baeck, J. Basic and Life Res. Sci., Vol. 9, pp. 30-34 (2009).

(4)

The MM/DFT theoretical study on the energies of intermediates in the synthesis of (diamine)Pt(IV) complexes from (diamine)Pt(OH)4

H. Choi, S. Jeon, and K. K. Baeck, J. Nat. Sci. Inst. KANU, Vol. 16(1), pp. 105-121 (2000).

(3)

The effect of f-type basis function, triple excitations, and core-correlations on the structure of Al3

K.K.Baeck, J.Nat.Sci.Res.Inst.KANU, Vol. 12(1), pp. 57-69 (1996)

(2)

Effects of the Breit term on the spin-orbit splittings of SH

K.K.Baeck, J.Nat.Sci.Res.Inst.KANU, Vol. 9(1), pp. 91-102 (1993)

(1)

An improved method of generating relativistic basis sets 

K.K.Baeck, J.Nat.Sci.Res.Inst.KANU, Vol. 8(2), pp. 83-99 (1992)

 

Copyright 2005 by Quantum Chemistry Lab. All rights Reserved.

Advanced Department of Chemistry, College of Natural Sciences, Kangnung National University