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List of works by Sun Jiazhong

3D Modeling of SARS Virus Proteinase and Study of Imaginable Peptide Inhibitor

article published in 2003

A Series of CI Calculations of Binuclear Iron Clusters

article published in 1994

A Study of Hologaphic Storage Procedure with Two-photons or One-photon and the Nonlinear Optical Property of Ethyl-orange

article published in 1997

A Study of Proton Transfer Reaction Mechanism of Bis-2, 5- (2-benzoxazolyl) hydroquinone in Excited-State

article published in 1993

A Study of UV Spectra of Me■Me with σ→σ* Transitions

article published in 1988

A Study of UV Spectra of Ph-(SiMe_2)_n-Ph with π→π* Transitions

article published in 1988

A Theoretical Studies on the Structures and Electronic Spectra of Phenothiazine, N - Methylphenothiazine and Their Radical Cations

article published in 1996

A Theoretical Study for Spectra of CoF_6￣(n-)(n=2,3,4) Complexes

article published in 1994

A Theoretical Study of C-(60)~- ——Jahn-Teller Distortion,Electronic Structure and Spectroscopy

article published in 1995

A Theoretical Study of Excited State Proton Transfer Reaction of 3-Hydroxypicolinamide

article published in 1992

A Theoretical Study of Excited States of HO_2 Radical

article published in 2006

A Theoretical Study of Nonlinear Second-order Optical Properties of 5, 12-Dithia-7, 14-diaza-5, 7, 12, 14-tetrahydropentacene and Related Compounds

article published in 1997

A Theoretical Study of Proton Transfer Reaction and Spectroscopic Properties of 2-(2'-Hydroxyphenyl)benzoimidazoIe

article published in 1993

A Theoretical Study of Structure and Electronic Spectra of C_(28)H_(4-n)Cl_n(n = 1～3)and CH_(4-n)Cln(n= 1～3)

article published in 1996

A Theoretical Study of Structures and Electronic Spectra of C_(28)X_4(X=H,Cl)and CX_4(X=H,Cl)

article published in 1995

A Theoretical Study of the Nonlinear Optical Second-Order Susceptibilities of Push-Pull Polyenes──Carotenoids

article published in 1994

A Theoretical Study of the Reaction of Fe~+ with CH_3X(X=Cl,Br,I)

article published in 2013

A Theoretical Study of the Structure and Electronic spectra of C_(60)CH_2

article published in 1995

A Theoretical Study of the Structures and Electronic Spectra for N-Ethylphenotiazine and Its Radical Cations

article published in 1996

A Theoretical Study of the Structures and Electronic Spectrum of C_(60)O

article published in 1995

A Theoretical Study on Activation of C—H and C—Cl Bonds in CH_3X(X=H,Cl) by Fe~(2+)

article published in 2012

A Theoretical Study on Potential Energy Surface of Reaction Between Ketenyl Radical(HCCO~·) and Nitrogen Dioxide(NO_2)

article published in 2005

A Theoretical Study on the Nonlinear Optical Second-order Properties of Azobenzene Series Molecules

article published in 1996

A Theoretical Study on the Potential Energy Surface of the Reaction ~·C_3H_5+NO

article published in 2006

A Theoretical Study on the Second Harmonic Generation Properties of Molecules and Crystals of 4,5-Bis(2' ,4'-dinitrophenylthio)-1,3-dithiole-2-one(BNPT-DTO) and 4,5-Bis(2' ,4'-dinitrophenylthio)-1,3-dithiole-2-thione(BNPT-DTT)

article published in 1997

A ZINDO - SOS Study on the Nonlinear Second - Order Optical Properties of Substituted Silanes Series Molecules

article published in 1997

A ZINDO-SOS Study on Nonlinear Second-order Optical Properties of Phenothiazine Derivatives Substituted on Lateral Rings

article published in 1996

Ab Initio Calculation Study on Vibrational Spectra of Bis (C-p-carboranyl) (C_2B_(10)H_(11))_2

article published in 1997

Ab Initio Studies of Lead - Sulfur Binary Pb_nS_(n-1)~+ (n = 2 ~ 4) Clusters

article published in 1999

Ab Initio Studies on Directing Effects of Electrophilic Substitution for Closo Icosahedral Carboranes

article published in 1997

Ab Initio Studies on the Hydride of “Met-Cars” Ti_8C_(12)H_4 and Ti_8C_(12)H_8

article published in 2000

Ab Initio Study of B_4C_2, B_2C_4 Clusters

article published in 1997

Ab Initio Study of C_(40), Nb@C_(40)~+ and La@C_(40)~+

article published in 1997

Ab initio Investigation on Unhydrated Ion-associated Species Between Na~+,Li~+,Mg~(2+) Ions and ClO_4~-,NO_3~-

article published in 2012

Ab initio Investigation on Unhydrated Ion-associated Species Between Na~+,Li~+,Mg~(2+) and SO_4~(2-) Ions

article published in 2012

Ab initio Study of P_6(D_(6h))and P_(12)(D_(6h))

article published in 1996

Ab initio Study of Silver - sulfur Binary [Ag·(Ag_2S)_n]~+ (n=3,4) Cluster

article published in 1999

Ab initio Study on the Dipole Moments, Polarizabilities and First Hyper-polarizabilities of Fluoride-water Clusters F~-(H_2O)_n(n=1_4)

article published in 2005

Ab initio Study on the Nonlinear Optical Properties of (H_2O)_2 and (HCl)_2

article published in 2003

Ab initio Study on the Structure of 2,4-Dimethyl-1,3-pentadiene

article published in 1995

Ab initio\% Study of Silver Sulfur Binary \=\ \++(\%n\%=1,2) Clusters

article published in 1999

Ab-initio Investigation on Ion-associated Species and Association Process in NaClO_4 Solution

article published in 2010

Ab-initio Investigation on the Ion-associated Species and Process in Mg(ClO_4)_2 Solution

article published in 2010

An Ab Initio Study on Stability of Three Isomers of C_(20)

article published in 2005

Analysis of Fluorescent Spectrum of Tb(Ⅲ) in KTbP_4O_(13) Crystal by Ligand Field Theory

article published in 1987

Analysis of Magnetic Properties of Rare Earth Compound Ho_2Co_(14)Fe_3

article published in 1996

Application of Geminal N Electron Basis Set to LiH Molecule

article published in 1998

CAS Calculations for the Ground-and Excited-state Properties of HSO Radical

article published in 2007

CAS Calculations on the Ground and Low-lying Excited States of Ethylthio Radical, Cation and Anion

article published in 2007

Catalytic Activity of Dawson-Molybdovanadophosphoric in Phenol Hydroxylation with Hydrogen Peroxide

article published in 1996

Configuration Interaction and the Woodward-Hoffmann Rules——Eleclrocydic Reaction of Butadiene

article published in 1984

Counterpoise Procedure and Equilibrium Geometry of He - H_2O Complex

article published in 1998

Curing Theory for Poly condensation Reaction of A_a_1,A_a_2-B_b_1B_b_2 Type

article published in 1990

DFT Study of Reaction CH_3O_2~·+NO→CH_3O~·+NO_2 in Gas Phase

article published in 2003

Decoupling Interactions between EF-hands of Recoverin and Ca~(2+):Steered Molecular Dynamics Simulation

article published in 2009

Density Functional Theoretical Study on the Potential Energy Surface of the Propene Hydrogenation Catalyzed by Metal Ir_4 Cluster

article published in 2006

Density Functional Theory Study on the Chlorinated Benzenes Cations

article published in 2010

Diffusion of Oligomeric Penetrants in Rubbery Polymer Matrixes A Study of Simulation of Molecular Dynamics

article published in 2002

Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers

article published in 2011

Dissipative Particle Dynamics Simulation of Physical Gelation Behavior of P123(PEO_(20)-PPO_(70)-PEO_(20)) Block Copolymer Aqueous Solution

article published in 2009

Dissipative Particle Dynamics Study of Homopolymer Adsorb on Micelle in Non-equilibrium State

article published in 2011

Dissipative Particle Dynamics Study on Morphology Changes of Cyclic Diblock Copolymer Microphase Under Shear

article published in 2007

EXCITATION CROSS SECTIONS AND RATE COEFFICIENTS OF Mn~(22+)

article published in 1996

Effects of Block Copolymer Chain Length and Surface Adsorption Intensity on Microphase Separation Under Three-dimensional Confinement

article published in 2007

Effects of Electric Field on the Structures and Electronic Properties of N@C_(60),P@C_(60) and As@C_(60)

article published in 2010

Effects of GSH on the Activity of Two Glutathione Peroxidase Mimics

article published in 2008

Effects of Surface Modification with DBS Groups on Gas Phase Photocatalytic Performance of Nanosized TiO_ 2

article published in 2006

Electronic Structure and Chemical Bond of (C_5H_5)_2Ti(CO)_20

article published in 1996

Electronic Structure and Electronic Spectra of the Dinuclear Cluster Anions, [Mo_2Sn]~(2-)(n=6～9) with Metal-Metal Bond

article published in 1993

Electronic Structures and Nonlinear Third-Order Optical Properties of Ni-Porphyrin

article published in 1992

Electronic Suructure of P_(10) Cluster

article published in 1996

Finite Field, Time-dependent and Coupled Perturbed Hartree-Fock Calculation of Nonlinear Optical Properties of Pyridine N-Oxide and Its NH_2, NO_2-Substituted Derivatives

article published in 2000

Forecasting for the Stable Isomers of [C,O,S] System

article published in 2008

Forecasting the Stable Isomers of [Si, C, S]~+ and [Si, C, S]~- Systems

article published in 2008

Geometry and Stability of Cobalt-Sulfide Clusters Co_ nS_(n-1)~+(n=2,3)

article published in 1999

Geometry and Stability of Vanadium-sulfide Clusters V_2S_2~+ and V_3S_4~+

article published in 1999

Homology Modeling of Three-dimension Structure of Hepatitis B Surface Antigen Fragment and Its Ligand Design

article published in 2005

IRC Approach to Dehydrogenation and Isomerization of N_2H_2

article published in 1989

IRC Approch to Isomerization of Thioformaldehyde

article published in 1987

Identification and Characteristics of the Photoinduced Bound Exci-tons on the Surface of Sn Doped TiO_2 Nanocrystallite

article published in 2005

Insertion Reactions of the Silylenoid H_2C=SiLiBr to RH(R=F,OH,NH_2)

article published in 2009

Intermolecular Interaction Potential Surface of the He_2F~- Complex

article published in 2007

Intrinsic Reaction Coordinate Method in Chemistry Reaction (Ⅲ)——IRC Approach to Trans-lsomerization of Thioformaldehyde

article published in 1988

Investigation of Interactive Mechanism between the Sirt1,Sirt2 and an Active Molecule of INA

article published in 2013

KINETIC STUDIES ON THE GAS PHAS ELEMENTARY REACTIONS IN CVD DIAMOND FILM ENVIREMENT 

article published in 1996

Mechanism Study of C_4H(~2Σ~+)+H_2 Reaction by Direct Ab Initio Methods

article published in 2013

Molecular Docking Study of HIV-1 IN/Inhibitor in the Presence of Double Metal Conditions

article published in 2006

Molecular Dynamics Simulation of Single-chain Polystyrene Adsorbed on the Graphite Surface

article published in 2006

Molecular Dynamics Study of Transcriptional Activation Mechanism of Heme Activator Protein

article published in 2008

Molecular Simulations Study on the Residue 13 in Exendin-4

article published in 2009

Multibody Dissipative Particle Dynamics Study of the Composition Effect on the Morphology of Block Copolymer Thin Film

article published in 2011

N-representability Problem in the Reduced Density Matrix

article published in 1992

NLO Property for the Multi Li-doped Chain Molecules H(HC==N—Li)_nH(n=1—6) and Dependence of Chain Length

article published in 2013

ON THE CONSERVATION OF MOLECULAR ORBITAL SYMMETRY

article published in 1979

ON THE THEORY OF THE CAUCHY'S RELATION FOR THE ALKALI HALIDE CRYSTALS

article published in 1962

On the Magnetic Properties of Compounds Y_(1-x)Pr_xCo_5 and Y_(1-x)Sm_xCo_5

article published in 1993

On the Polycondensation Reaction of A_a-B_b,C_c,D_d Type

article published in 1989

On the Theoretical Study of the Potential Energy Surface for the C_2H+NO_2 Reaction

article published in 2003

One-electron Properties of Pyridine, Benzene, Pyrazine, Pyrrole, and Imidazole

article published in 1993

Optimal Structure and Vebrational Spectra of (H2O)_n￣+(n+1,2)

article published in 1996

Ordered Adsorption of Polyethylene on Hydroxylated β-Cristobalite(100) Surface

article published in 2008

Preparation of Mesoporous TiO_2/CdS Thin Film Photoelectrode Through Electrodeposition

article published in 2010

Preparation of Mesoporous TiO_2/Single Wall Carbon Nanotubes Thin Film Through Electrophoretic Deposition

article published in 2009

Program Design for Electron Structure Calculation of Octahedral Transition Metal Complexes

article published in 1992

QSAR Studies on Herbicidal Activities of Sulfonylurea Compounds

article published in 2007

QSAR Study of Acute Toxicities of Phenylsulfonyl Carboxylate Compounds

article published in 2007

QSAR Study on 1,2,4-Triazolo[1,5-α]quinoxaline Derivatives as Human A_3 Adenosine Receptor Antagonists

article published in 2007

Quantum Chemical Investigation of Geometry and Stability of Silicon-Phosphorous Clusters Si_n P_m~+ ( n+m=5)

article published in 2002

Quantum Chemical Investigation of Silicon-sulfur Clusters[(SiS_2)_nS]~-(n=1～4)

article published in 2001

Quantum Chemical Studies on the Structures and Electronic Spectra of C_(60)SiH_2

article published in 1996

Quantum Chemical Studies on the Structures and Spectra for the Addition Product C_2H_5C_(60)H

article published in 1995

Quantum Chemical Study of Silicon- ulfur Clusters [(SiS_2)_nS]~+(n =1～ 4)

article published in 2000

Quantum Chemical Study of Silicon-sulfur Clusters(SiS_2)_n~+(n=1—3)

article published in 2000

Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS_2)_n~- (n=1—5)

article published in 2000

Quantum Chemical Study of Transition Metal Chromium-PhosphorousBinary Clusters CrP_4~+ and CrP_8~+

article published in 2002

Quantum Chemicasl Study on the Isomerization of Difluorethyne,FCCF

article published in 1996

Quantum chemical Study on Mo_2C_8 Cluster

article published in 1996

Quantum-chemical Investigation on Structure of B_2H_5 Cation and Radical

article published in 2002

Quantum-chemical Investigation on the Potential Energy Surface of the Reaction of BH_2~+ with C_2H_2

article published in 2001

Selective Oxidation of Ethylbenzene over Molybdovanadophophoric Compounds with Dawson Structure

article published in 1997

SnCNN:A Molecule Containing Sn≡C Bond

article published in 2009

Some Problems in Curing Theory of Polymer——The Cross-Linking Reaction of A_αType

article published in 1987

Structure Exploration and Function Prediction of SARS Coronavirus E Protein

article published in 2005

Structure and Acid Properties of Phosphate-modified MCM-49 Zeolites and Their Catalysis Performance for the Alkylation of Benzene with Propylene in Liquid

article published in 2007

Structure, Stability and Electron-counting Rule of[B_(20)H_ (18)]~(n-)(n=0,2,4,6) Anionic Isomers

article published in 2005

Structures and NLO Properties of Molecular Clusters with Alkali Metal Atom

article published in 2007

Structures and Stability of HPO_3 Isomers

article published in 2004

Studies of Surface Photovoltage Spectroscopy on the TiO_2 Single Crystal(001) Surface

article published in 1999

Studies of α-Fe_2O_3 Inlaid in Small Pore Resin and the Catalytical Activity in the Hydrogenation of Phenol with Hydrogen Peroxide

article published in 1999

Studies on Microdynamics of the Reaction Between HO_2 and Methane with Direct Ab Initio

article published in 2003

Studies on Phenol Hydroxylation with Hydroxylation with Hydrogen Peroxide over Spinel-type Cadmium Ferrite

article published in 1996

Studies on Poly (aryl ether ether ketone )s Structure and Its Chain Reaction by Quantum Calculation of Its Model Compound

article published in 1995

Studies on Sound Absorption Coefficient on Polymer Damping Materials

article published in 2004

Studies on the Device of Molecules with Nonlinear Optical Second-Order Susceptibilities

article published in 1992

Studies on the ESR Spectra of Dawson-Molybdovanadophosphonic Compound in the Process of Phenol Hydroxylation

article published in 1997

Studies on the Polymer Moments of A_2+A_α Type Condensation Involving Initiation Step

article published in 1996

Studies on the Relationships Among Sound Absorption Coefficient Temperature and Frequency on Polymer

article published in 2003

Studies on the Sound Absorption Coefficient-temperature-frequency Relationship on Polymer

article published in 2000

Studies on the Surface of TiO_2(001) Single Crystal by Surface Photovoltage Spectroscopy

article published in 1999

Study of Reaction Pathway and Kinetics of Cl Atom with HCOOH

article published in 2003

Synthesis and Characterization of CdSe Nanoparticle Stabilized by Hexadecyl Amine

article published in 2004

Synthesis and Characterization of a Novel Layered Zeolite MCM-56

article published in 2001

THE ANALYSIS OF THE LIGAND FIELD THEORY OF CRYSTAL SPECTRUM OF d~3 (Re~(+4)) AND d~4(Os~(+4))CONFIGURATION

article published in 1982

THE CONTRIBUTION OF THE ELECTRONIC POLARIZATION TO THE ELASTIC AND PIEZOELECTRIC CONSTANTS AND THE DIELECTRIC TENSOR FOR THE CALCIUM FLUORIDE CRYSTAL

article published in 1965

THE PROBLEM OF THE VAN DER WAALS FORCES FOR A SYSTEM OF ASYMMETRIC TOP MOLECULES

article published in 1961

The Analysis of Through-Space and Through-Bond Interactions in[2,2] Paracyclophanes and Derivatives

article published in 1994

The Electronic States and Reverse Saturable Absorption of Copper Phthalocyanine Molecule

article published in 1994

The Electronic Structure and Spectroscopy of Jahn-Teller Distorted D_2h C_(60)￣-

article published in 1994

The Electronic Structure of P_(32)(O_h) Cluster

article published in 1997

The Electronic Structures and Spectra of Phthalocyanine and Copper Phthalocyanine

article published in 1994

The Excited States and Reverse Saturable Absorption of Ni-Porphyrin Molecule

article published in 1992

The Excited-States Spectra(S_1→S_n,T_1→T_n) and Reverse Saturable Absorption of C_(60)

article published in 1995

The Expansion Formula of Geminal N Electron Basis Set in Terms of Slater Determinants

article published in 1998

The Jahn-Teller Distortion and Spectroscopic Property of C_(60)￣(2-)Singlets

article published in 1995

The Length Dependence of the Nonlinear Third-Order Optical Susceptibilities of Some Conjugated Organic Molecules

article published in 1992

The MO Interaction in (Dithiophene 3,2 b:3,2 d cyclopentan 4 ylidene)fullerene 60 and Its Electronic Spectrum and Second order Optical Property

article published in 1998

The Nonlinear Third-Order Optical Properties of Phthalocyanine and Copper Phthalocyanine

article published in 1994

The Problem of Electronic Transitions for Transition Metal Clusters

article published in 1995

The Properties and Applications of Valence Shell Excitation n-Electron Wavefunctions with Symplectic Symmetries

article published in 1991

The Quantum Chemistry Calculation Studies on Rearrangement, Ionization and Potential Energy Surface of B_2H_5 Radical and Cation

article published in 2002

The Research on Intermediate Field of Ligand Field Theory

article published in 1985

The Role of Bond Functions for Calculating the ArCl~- Potential

article published in 2002

The Spectroscopy and Mechanism of Reaction on Proton Transfer in 2- (2'-Hydroxy-5'-Methylphenyl) Benzotriazole

article published in 1994

The Structural Rule of Mo-Fe-S Cluster Compounds

article published in 1986

The Structure of C_(60)NH_2￣+ and a Theoretical Prediction ofIts Electronic and NMR Spectra

article published in 1995

The Structures and Spectra of C_(60)~(2-) Singlet and Triplet

article published in 1995

The Structures and Stability of HAsS_2 Isomers

article published in 2002

The Structures and Stability of HPOS Isomers

article published in 2002

The Structures, Relative Stability, and Potential Energy Surface of HAsO_2 Isomers

article published in 2002

The Study of the Spectra of Complexes Cr(CN)_6~(3-), Co(CN)_6~(3-), CoF_6~(3-) by the Improved MS-Xα Method

article published in 1993

The Study of the Ultraviolet Photoelectron Spectra for Cyclophanes by the Improved MS-Xa Method

article published in 1994

The Theoretical Analysis of Polycondensation Reaction for Hexanedioic Acid-Trimethylol Propane

article published in 1991

Theoretical Calculation of Reaction Mechanisms for ~·C_ 3H_ 5+O_ 2

article published in 2006

Theoretical Calculations of the Second-Order Nonlinear Optical Susceptibilities of Some Substituted Benzenes

article published in 1991

Theoretical Investigation of Recoverin′s Normal Mode Analysis

article published in 2009

Theoretical Investigation on Halocyanocarbene XCCN(X=F,Cl,Br)

article published in 2009

Theoretical Investigation on P_(12)(D_(3d)) Cluster

article published in 1996

Theoretical Investigation on the Double Cages Carbonyl compound C 120 CO

article published in 1998

Theoretical Investigation on the First Hyperpolarizabilities of M~+@H_6Aza222M′-·2MeNH_2(M,M′=Li,Na,K) Alkalides

article published in 2012

Theoretical Potential Energy Surface Investigation on the [GeCN_2] Molecule

article published in 2009

Theoretical Prediction of C 59 O′s Structure, Electronic Spectra and NMR Spectra

article published in 1998

Theoretical Research on the Electronic Structure, the UVVis, NMR Spectra and Nonlinear Secondorder Optical Property of C59(CHPh2)N

article published in 1999

Theoretical Research on the Structures and Electronic Spectra of Free Radical C 69 N and Its Dimer (C 69 N) 2

article published in 1998

Theoretical Simulation of the Interaction Between Cu and the Surface of Polyimides

article published in 2001

Theoretical Studies for One-and Two-photon Absorption Properties of 3,6-and 2,7-Carbazole Derivatives

article published in 2010

Theoretical Studies of Electronic Structures and Spectroscopic Properties of [M(N)X_2]~-(M=Ru,Os;X=S_2C_6H_4,mnt)

article published in 2009

Theoretical Studies of Electronic Structures, Electronic Spectra and Substituent Effect in Cyclometalated Phenylpyridine Ir(Ⅲ) Complex and Its Derivatives Using Density Functional Theory

article published in 2004

Theoretical Studies of Lead-sulfur Binary Pb_5S_4~+ Clusters

article published in 2000

Theoretical Studies of Various Possible Structures of C n Si( n =49,50)

article published in 1999

Theoretical Studies of the Structure and Vibrational Spectrum of B_8C_(12) Cage

article published in 1996

Theoretical Studies on the Structure and Vobrational Spectra of B_2C_3 Cluster

article published in 1996

Theoretical Studies on Conformational Distribution of Poly(vinylidene choloride)

article published in 2008

Theoretical Studies on Electronic Structures of Cascade Polyolattached p-Dihydroxyborylphenylalanine Derivatives

article published in 2006

Theoretical Studies on Interaction Modes Between Human GSTP1~*B and Inhibitors

article published in 2013

Theoretical Studies on Molecular Structures and Stability of SiNP

article published in 2005

Theoretical Studies on NC_3O Isomerization and Its Structures and Properties

article published in 2008

Theoretical Studies on New Silaborate Sandwich Complexes of Cobalt, Rhodium and Iridium

article published in 2003

Theoretical Studies on Non - resonant Third - order Nonlinear Optical Properties of Symmetrical Stilbene Derivatives

article published in 2000

Theoretical Studies on P_(14) Cluster

article published in 1996

Theoretical Studies on Photodissociation Mechanism of Glycoladehyde

article published in 2011

Theoretical Studies on Reaction Potential Energy Surface of the Formyl Radical with Nitrogen Dioxide

article published in 2003

Theoretical Studies on Some Important Reactions of N_3O_2 Ion and Neutral Molecule

article published in 2007

Theoretical Studies on Spin Hamiltonian of Transition Metal Complexes

article published in 1991

Theoretical Studies on Ti_8C_(12)H_8 Cluster

article published in 1997

Theoretical Studies on the Electronic Structure and Electronic Spectra of C 120 NH

article published in 1998

Theoretical Studies on the Ground- and Excited-State Structures and the Spectroscopic Properties of IrR(CO)(PH_3)_2(mnt) Complexes

article published in 2009

Theoretical Studies on the Intermediate Complex Mechanism ofthe Energy Transfer Reaction of O(~1D)+CO_2(~1∑_g~+)→O(~3P)+CO_2(~1∑_g~+)

article published in 2004

Theoretical Studies on the Jahn-Teller Distortion, Electronic Structure and Spectroscopic Nature of C_(60)~(3-)

article published in 1996

Theoretical Studies on the Low-Lying Excited States of Aluminum Cyanide (AlCN) and Its Ions

article published in 2010

Theoretical Studies on the Nonlinear Optical Properties of Novel Diacetylene Derivatives with Azobenzene Substituents

article published in 1997

Theoretical Studies on the Potential Energy Surface of the HCCN+NO Reaction

article published in 2004

Theoretical Studies on the Structure and Stability of B_2F_2 Molecule

article published in 2002

Theoretical Studies on the Structure and Vibrational Spectrum of N@C\-\{60\}

article published in 1999

Theoretical Studies on the Structures and Electronic Spectra and NMR Spectra of Various Possible Isomers of C_(60)O_2

article published in 1997

Theoretical Studies on the Structures and Nonlinear Second-Order Optical Properties of N-Substituted Phenothiazine Derivatives

article published in 1997

Theoretical Studies on the Structures and Stability of C_(40) Isomers

article published in 2003

Theoretical Studies on the Structures of the Intermediate C_(60)(CH_3)-and the Product C_(60)(CH_3)_2 as Well as Spectroscopic Nature of the Product

article published in 1995

Theoretical Studies on the Ti_nC_(2n)(n = 1～6) Molecular Clusters

article published in 1997

Theoretical Study of UV Spectra for Nitrophenylpolysilanes

article published in 1989

Theoretical Study of the Structure, Spectra and Nonlinear Second-optical Susceptibility of Ca@C_(74)

article published in 2003

Theoretical Study of the Structures, Spectra and Nonlinear \=Second\|order Optical Properties of Spiroconjugated \=Compounds in Comparison with the Corresponding \=Polyenes\| and Polyphenyls\|linked Compounds

article published in 1999

Theoretical Study on Adsorption of CO on Novel Pt-doped BN Nanotube

article published in 2009

Theoretical Study on C_6F_5X~+ (X=Cl,Br,I,CH_3) Cations

article published in 2011

Theoretical Study on Conformations and Energies of 2,4-Difluoropentane

article published in 2005

Theoretical Study on Design Molecules with First Hyperpolarizabilities on a Serials of Babituric Acid and Its Derivatives

article published in 2000

Theoretical Study on Electronic Properties and Stability of [Mo_6O_(19)]~(2-) and Tungsten Substituted Complexes Bearing Lindqvist Structure

article published in 2009

Theoretical Study on Reaction Mechanism of the CS Radical with Oxygen

article published in 2003

Theoretical Study on Reaction Mechanism of the ~3CH_2 Radical with SO Molecule

article published in 2006

Theoretical Study on Structure, Electronic Spectra and 13 C NMR spectra of C 60 O 3

article published in 1998

Theoretical Study on Structures and Stabilities of Molecule SiCS

article published in 2004

Theoretical Study on Structures and Stability of Ion NC_2S~+

article published in 2007

Theoretical Study on the COCl_(2)…NH_(3) and COCl_(2)…H_(2)S Complexes

article published in 2006

Theoretical Study on the Chemical Reaction of Metcars(Ⅰ)──Ab Initio Study of Ti_8C_(12)~++CH_3I→Ti_8C_(12)~+─I+CH_3·

article published in 1997

Theoretical Study on the Decomposition Mechanism of the HCNO Molecules

article published in 2008

Theoretical Study on the Electronic Structure of [2_3] Cyclopbanes

article published in 1995

Theoretical Study on the Electronic Structures of C 120 O - and C 120 O 2-

article published in 1998

Theoretical Study on the Gas Phase Reaction: B_2H_3~-+CS_2B_2H_3S~-+CS

article published in 2001

Theoretical Study on the Mechanism of Reaction of Pentafulvenone with Hydrocyanic Acid

article published in 2007

Theoretical Study on the Organic NLO Chromophores-1,3-dithiol-2-ylidene Moiety as the Electron-donating Part

article published in 2003

Theoretical Study on the Potential Energy Surface of the Reaction of Vinyl Radical (C_2H_3~ ·) with Hydroxyl Radical(OH~·)

article published in 2002

Theoretical Study on the Potential Energy Surface of the Reaction of Ketenyl Radical(HCCO~·) with Oxygen(O_2)

article published in 2004

Theoretical Study on the Reaction of Ethynyl Radical with HO_2 Radical by Density Functional Theory

article published in 2005

Theoretical Study on the Reaction of Ethynyl Radical with Oxygen by Density Functional Theory

article published in 2004

Theoretical Study on the Reaction of HO_2 Radical with NO_2 by Density Functional Theory Method

article published in 2005

Three Dimensional Homology Modeling of Cytochrome P450 2s1(CYP2s1) and Docking Study on CYP2s1-retinoid Acid

article published in 2005

ab initio Study on the Spectroscopy of H_2CCC

article published in 2010

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