张聪杰

2024

A theoretical prediction of 2D covalent organic frameworks constructed by B-heterocyclic carbenes

Computational and Theoretical Chemistry

DOI

2024

Double-boron heterocyclic carbenes: a computational study of Diels-Alder reactions.

Physical Chemistry, Chemical Physics - PCCP

DOI

2022

(Si and B)-heterocyclic carbenes and theoretical design of new molecules

Molecular Systems Design & Engineering

DOI

2021

Elusive Magnetic Compounds Originated from Planar Tetracoordinate Silicon, a Theoretical Prediction

The Journal of Physical Chemistry A

DOI

2020

Rational design of porous organic molecules (POMs) based on B-heterocyclic carbenes

Molecular Systems Design & Engineering

DOI

2020

Theoretical predication of Diels-Alder reactions of highly strained dienophiles

Computational and Theoretical Chemistry

DOI

2019

Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study

Theoretical Chemistry Accounts

DOI

2019

Structures, metallophilic interactions and electronic excitation energy of linear metal chain complexes PdmPtn[PH2(CH2PH)m+n-2CH2PH2]3, a theoretical investigation

Computational and Theoretical Chemistry

DOI

2018

含平面四配位碳镧系配合物结构的理论研究

《陕西师范大学学报(自然科学版)》

2018

B‐Heterocyclic Carbene Arising from Charge Shift: A Computational Verification

Chemistry - A European Journal

DOI

2017

Propane CH activation by palladium complexes bearing ligands with Charge-shift bonding characteristics: A DFT study

Computational and Theoretical Chemistry

DOI

2016

包含ptC的Au(I)配合物催化烯丙基醋酸盐重排反应的理论研究（英文）

《物理化学学报》

2016

Activation of B H bonds in Ir(I) complexes supported by phosphine with carba-closo-dodecaborate and o-carborane ligand substituents: A DFT investigation

Journal of Organometallic Chemistry

DOI

2016

Rational design of model Pd( ii )-catalysts for C–H activation involving ligands with charge-shift bonding characteristics

Physical Chemistry Chemical Physics

DOI

2016

Theoretical Investigation of Promising Molecules for Obtaining Complexes with Planar Tetracoordinate Carbon

ACS Omega

DOI

2015

Structure, bonding and reactivity of coinage metal complexes TML2 and TML2+ (TM = Cu, Ag, Au) with planar tetracoordinate carbon, a theoretical investigation

Computational and Theoretical Chemistry

DOI

2015

Theoretical Investigation of Obtaining Compounds with Planar Tetracoordinate Carbons by Frustrated Lewis Pairs

The Journal of Physical Chemistry A

DOI

2015

Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon

Computational and Theoretical Chemistry

DOI

2014

螺桨烷型分子BX[（CH2）n]3和BX（CH2）[CH（CH2）nCH]（X=N,P）的结构和性质

《物理化学学报》

2014

Poly-membered macrometallacyclic complexes of silver and gold with functionalized N-Heterocyclic carbene and functionalized 2-borabicyclo[1.1.0]but-1(3)-ene ligands: A DFT study

Computational and Theoretical Chemistry

DOI

2014

Structures and electronic properties of lantern-like molecule BGe3H6N and its polymers

Computational and Theoretical Chemistry

DOI

2013

Evidence for Charge-Shift Bonding in [1.1.1]Propellanes C5H6and E5Me6(E = Si, Ge, Sn): A Theoretical Investigation

Organometallics

DOI

2012

包含平面五配位和平面四配位碳化合物的结构和稳定性

《物理化学学报》

2012

Toward Design of Ag(I) and Au(I) Complexes with Planar Tetracoordinate Carbon Using Novel Ligands

The Journal of Physical Chemistry A

DOI

2012

Structure and Stability of Compounds with Planar Pentacoordinate Carbons and Planar Tetracoordinate Carbons

Acta Physico-Chimica Sinica

DOI

2011

C10H3自由基和C10H3+阳离子的结构和热力学稳定性

《化学世界》

2011

DFT Studies on Reactions of CO2 with Niobium and Vanadium Nitride Complexes

Organometallics

DOI

2010

包含两个平面五配位碳原子C2+nB10-n（n=0～10）团簇的结构的理论研究

《化学学报》

2010

Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane

Computational and Theoretical Chemistry

DOI

2010

Stability Rules of Main-Group Element Compounds with Planar Tetracoordinate Carbons

The Journal of Physical Chemistry A

DOI

2009

InnNa和InnNa+（n=2-8）的团簇结构和电子性质

《物理化学学报》

2009

包含平面四配位和五配位碳原子的特殊硼碳化合物(英文)

《物理化学学报》

2009

Theoretical study on a family of organic molecules with planar tetracoordinate carbon

Journal of Molecular Structure THEOCHEM

DOI

2009

Fullerene[51] with Quasi‐planar Tetracoordinate Carbons and Its Derivatives

Chinese Journal of Chemistry

DOI

2008

一种新型包含平面四配位碳二硼有机化合物的理论研究

《物理化学学报》

2008

Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se)

Journal of Molecular Modeling

DOI

2008

Zigzag Boron−Carbon Nanotubes with Quasi-planar Tetracoordinate Carbons

Journal of the American Chemical Society

DOI

2008

Stable Small Gas‐Phase Dianion C7H22−

Chinese Journal of Chemistry

DOI

2007

Novel Beltlike and Tubular Structures of Boron and Carbon Clusters Containing the Planar Tetracoordinate Carbon: A Theoretical Study of (C3B2)nH4 (n = 2−6) and (C3B2)n (n = 4−8)

The Journal of Physical Chemistry C

DOI

2007

Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretical study

The Journal of Chemical Physics

DOI

2006

B2Cn+（n=1～9）团簇的结构及其稳定性

《物理化学学报》

2006

2,6-二巯基嘌呤互变异构体热力学稳定性的密度泛函理论研究

《化学研究与应用》

2006

Theoretical study of structure and photoelectron spectroscopy of InxPy− and InxPy (x+y⩽6) clusters

The Journal of Chemical Physics

DOI

2006

The structures, stability, and photoelectron spectroscopy of GaPX− (X=C, Si, Ge; O, S; P and Ga) clusters

Chemical Physics

DOI

2006

A theoretical study of structure and stability of dianions BeC2n2−(n=2−6)

Journal of Molecular Structure THEOCHEM

DOI

2005

CnBδ（δ=0,±1;n=1～6）团簇的结构、稳定性和光谱

《物理化学学报》

2002

(RXNR)4（X=B,Al,Ga）簇合物的结构与化学键性质

《化学学报》

2002

(XNR)4立方簇合物结构与稳定性的DFT研究

《化学学报》

2002

(XN)4R4簇合物的结构与化学键

《物理化学学报》

2002

笼状氮化铝团簇的结构特征

《化学学报》

2002

聚炔烃电子吸收光谱的理论研究

《物理化学学报》

2001

(Cl2AlNH2)n和（H2AlNH2）n（n=1～ 5）簇结构及其热力学性质

《物理化学学报》

2000

锥型硼烷B5H10X的结构和成键性质

《物理化学学报》

2000

(HAINH)n（n=1～6）簇的结构、红外光谱和热力学性质的研究

《化学学报》

1997

硼烷分子中化学键性质的研究 Ⅳ.B4H8X及B4H8的结构与成键特征

《化学学报》

1997

B2Be2簇的结构与成键性质的研究

《物理化学学报》

1997

金属硼化物结构与稳定性的理论研究

《物理化学学报》

2017

Activation of C-H bond in propane by Pd(Ⅱ)-catalysts bearing ligands with charge-shift bonding characteristics

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2017

The theoretical investigation of the interaction of unsaturated Lewis acids adduct of two kinds of Lewis bases

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2017

Theoretical Studies of Lanthanide Complexes with Fischer and Charge-shift Carbene Ligands

《第十三届全国量子化学会议论文集——第一分会：电子结构理论与计算方法》

2014

12-Membered Macrometallacyclic Complexes of Silver and Gold with B-Substituent of Amido-Functionalized 2-Borabicyclo [1.1.0] but-1(3)-ene Ligands: A Theoretical Investigation

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Theoretical Investigation of the Complexes of Group 6 Transition Metals Bonded to Hydrocarbon Radicals

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Theoretical Study on New Kinds of Coordination Compounds of Group 4 and 6 Transition Metals Containing Planar Tetracoordinate Carbon

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Pentalenes in Carbon tubes and Metallotubes

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

Planar Tetracoordinate Nitrogen Hidden in Global Minima of NM 3 X and NM 2 X 2 + （M=Al and Ga; X=Si,Ge,Sn and Pb） Clusters

《中国化学会第十二届全国量子化学会议》

2010

包含平面四配位碳原子的连生环状硼碳化合物的理论研究

《中国化学会第27届学术年会第14分会场摘要集》

2005

GaPX - （X=O,Si,P,S,Ga）的结构和光电子能谱

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

C 20 H 3 自由基的结构及其稳定性的研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

B 2 C n + （n=1-9）团簇的结构、稳定性和光谱

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

CH 3 S及CH 2 SH与HCS反应的理论研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

2005

2,6-二巯基嘌呤互变异构体的密度泛函理论研究

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》