| 1 |
pi-Relaxation of the ring strain: design of polycyclic unsaturated silicon molecules
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期刊论文 |
Ma, J|Nohara, T|Takeuchi, K|Naruse, Y|Inagakia, S| |
| 2 |
Theoretical study of the reaction of V+ with SCO in gas phase
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期刊论文 |
Fan, Kang-Nian|Dai, Guo-Liang| |
| 3 |
First principle MD study on the structural and electronic properties of liquid and amorphous Ni81B19 and Ni80P20 alloy
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期刊论文 |
Qiao, Ming-Hua|Zhu, Jiang-Bo|Fan, Kang-Nian|Dai, Guo-Liang| |
| 4 |
Theoretical study of the interaction of nitric oxide with small neutral and charged silver clusters
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期刊论文 |
Fan, Kang-Nian|Zhou, Jia|Xiao, Fei|Wang, Wen-Ning| |
| 5 |
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems
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期刊论文 |
Fang, Tao|Shen, Jun|Li, Shuhua| |
| 6 |
Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states
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期刊论文 |
Shen, Jun|Li, Shuhua|Fang, Tao| |
| 7 |
Two-dimensional pentacene : 3,4,9,10-perylenetetracarboxylic dianhydride supramolecular chiral networks on Ag(111)
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期刊论文 |
Li, Hui|Fu, Yuanxi|Ma, Jing|Wee, Andrew Thye Shen|Huang, Han|Chen, Wei|Zhang, Hong Liang| |
| 8 |
An alternative strategy for count and storage of Kekule and longer range resonance valence bond structures
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期刊论文 |
Cai, F|Shao, HQ|Liu, CG|Jiang, YS| |
| 9 |
Periodic Density Functional Theory Study of Propane Dehydrogenation over Perfect Ga2O3(100) Surface
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期刊论文 |
Fan, Kang-Nian|Li, Zhen Hua|Lu, Jing|Liu, Yan| |
| 10 |
Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for the Prediction of Activation Barriers, Spectroscopic Constants in Diatomic Molecules, and Singlet-Triplet Gaps in Diradicals
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期刊论文 |
Shen, Jun|Li, Shuhua|Fang, Tao|Jiang, Yuansheng| |
| 11 |
Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and nickel-aluminum layered double hydroxides containing various interlayer guest anions
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期刊论文 |
Li, Hui|Duan, Xue|Zhou, Tong|Evans, David G.|Ma, Jing|Li, Feng| |
| 12 |
Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain
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期刊论文 |
Chen, GuanHua|Wang, Fan|Fan, Kangnian|Yam, Chi Yung| |
| 13 |
Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study
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期刊论文 |
Liu, Zhi-Pan|Zhou, Jia|Xiao, Fei|Fan, Kang-Nian| |
| 14 |
Electrostatic field-adapted molecular fractionation with conjugated caps for energy calculations of charged biomolecules
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期刊论文 |
Jiang, N|Jiang, YS|Ma, J| |
| 15 |
Fragmentation-based QM/MM simulations: Length dependence of chain dynamics and hydrogen bonding of polyethylene oxide and polyethylene in aqueous solutions
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期刊论文 |
Li, Shuhua|Li, Wei|Li, Hui|Ma, Jing| |
| 16 |
Solvatochromic shift of donor-acceptor substituted bithiophene in solvents of different polarity: Quantum chemical and molecular dynamics simulations
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期刊论文 |
Ma, Jing|Meng, Suci| |
| 17 |
A theoretical study on Au-n (n=2 similar to 20) with combined density functional and genetic algorithm methods
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期刊论文 |
Lu Jing|Fan Kang-Nian|Wang Shun|Wang Wen-Ning| |
| 18 |
Origin of oxide sensitivity in gold-based catalysts: A first principle study of CO oxidation over au supported on monoclinic and tetragonal ZrO2
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期刊论文 |
Wang, Chuan-Ming|Liu, Zhi-Pan|Fan, Kang-Nian| |
| 19 |
Estimation on the individual hydrogen-bond strength in molecules with multiple hydrogen bonds
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期刊论文 |
Li, Shuhua|Hua, Weijie|Dong, Hao| |
| 20 |
Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy
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期刊论文 |
Cao, Hui|Luo, Yi|Jiang, Jun|Ma, Jing| |
| 21 |
Molecular Dynamics Simulation Using Graphics Processing Units
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期刊论文 |
Fan Kang-Nian|Wang Wen-Ning|Li Zhen-Hua|Song Guo-Liang|Weng Jing-Wei| |
| 22 |
Theoretical study of the reaction of Ti+ with SCO in gas phase
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期刊论文 |
Fan, Kang-Nian|Dai, Guo-Liang| |
| 23 |
Density functional study of small neutral and charged silver cluster hydrides
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期刊论文 |
Wang, Wen-Ning|Fan, Kang-Nian|Li, Zhen-Hua|Liu, Zhi-Pan|Zhao, Shuang| |
| 24 |
Linear regression correction to first principle theoretical calculations - Improved descriptors and enlarged training set
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期刊论文 |
Wang, WN|Li, ZH|Duan, XM|Fan, KN|Chen, GH|Hu, HR|Song, GL| |
| 25 |
Solvent effects on electronic structures and chain conformations of alpha-oligothiophenes in polar and apolar solutions
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期刊论文 |
Ma, Jing|Meng, Suci|Jiang, Yuansheng| |
| 26 |
Three-dimensional lanthanide(III)-copper(II) compounds based on an unsymmetrical 2-pyridylphosphonate ligand: An experimental and theoretical study
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期刊论文 |
Zheng, Li-Min|Li, Hui|Li, Yi-Zhi|Ma, Jing|Ma, Yun-Shen|Bao, Song-Song|Wang, Jun-Jie|Cao, Rong| |
| 27 |
Local Hybrid Divide-and-Conquer Method for the Computation of Medium and Large Molecules
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期刊论文 |
Song, Guo-Liang|Xie, Yaoming|Schaefer, Henry F., III|Li, Zhen Hua|Wang, Wenning|Fan, Kang-Nian|Cao, Xiao-Ming|Liu, Zhi-Pan| |
| 28 |
Theoretical investigation of static characterization on nonlinear elementary excitations in trans-polyacetylene
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期刊论文 |
Liu, Chungen|Ma, Haibo|Jiang, Yuansheng| |
| 29 |
Stacking and solvent effects on the electronic and optical properties of gold and mercury acetylide aggregations: A theoretical study
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期刊论文 |
Ma, Jing|Liao, Yi| |
| 30 |
Effect of temperature on field emission from a micrometer-long single-walled carbon nanotube
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期刊论文 |
Chen, GH|Zheng, X|Fan, KN|Wan, CS|Li, ZH| |
| 31 |
Static polarizability and second hyperpolarizability of closed- and open-shell pi-conjugated polymers
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期刊论文 |
Jiang, Yuansheng|Hu, Weifeng|Ma, Haibo|Liu, Chungen| |
| 32 |
Conformational simulations of aqueous solvated alpha-conotoxin GI and its single disulfide analogues using a polarizable force field model
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期刊论文 |
Jiang, Nan|Ma, Jing| |
| 33 |
Single gold atoms in heterogeneous catalysis: Selective 1,3-butadiene hydrogenation over Au/ZrO2
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期刊论文 |
Wang, Chuan-Ming|Fan, Kang-Nian|Liu, Zhi-Pan| |
| 34 |
Study on the size effects of Cu-n (n <=,20) clusters with combined, density functional and genetic algorithm methods
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期刊论文 |
Liu Zhi-Pan|Lu Jing|Wang Shun|Fan Kang-Nian| |
| 35 |
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems
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期刊论文 |
Wang, Fan|Wang, XiuJun|Fan, Kangnian|Niehaus, Thomas A.|Yam, Chi Yung|Frauenheim, Thomas|Chen, GuanHua| |
| 36 |
Insight into the synergetic effect in ternary gold-based catalysts: Uultrastability and high activity of Au on alumina modified titania
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期刊论文 |
Fan, Kang-Nian|Wang, Chuan-Ming|Liu, Zhi-Pan| |
| 37 |
Theoretical study of very high spin organic pi-conjugated polyradicals
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期刊论文 |
Ma, Haibo|Zhang, Congjie|Jiang, Yuansheng|Liu, Chungen| |
| 38 |
Theoretical study of the lowest pi ->pi* excitation energies for neutral and doped polyenes
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期刊论文 |
Jiang, YS|Liu, CG|Ma, HB| |
| 39 |
Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
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期刊论文 |
Li, Wei|Fang, Tao|Yu, Jian-Guo|Hua, Weijie|Li, Shuhua| |
| 40 |
Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag-n (n <= 4)
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期刊论文 |
Liu, ZP|Wang, WN|Xie, YM|Zhao, S|Fan, KN|Schaefer, HF|Li, ZH| |
| 41 |
Ab initio molecular dynamics simulation of structures of Ni64B36 alloys in liquid and amorphous phase
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期刊论文 |
Zhu, JB|Qiao, MH|Wang, WN|Li, ZH|Fan, KN| |
| 42 |
An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules
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期刊论文 |
Li, W|Fang, T|Li, SH| |
| 43 |
Theoretical study on reactions of nitroethylene with the Si(100)-2 x 1 surface
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期刊论文 |
Ma, J|Wang, Y| |
| 44 |
Singlet-triplet gaps in substituted carbenes predicted from block-correlated coupled cluster method
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期刊论文 |
Shen Jun|Fang Tao|Li Shuhua| |
| 45 |
An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations
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期刊论文 |
Shen, Jun|Li, Shuhua|Li, Wei|Jiang, Yuansheng| |
| 46 |
Comparative study on reactions and self-directed growth mechanisms of styrene molecules on H-terminated Si(111) and Si(100): Combining quantum chemistry and molecular mechanics simulations
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期刊论文 |
Pei, Y|Ma, J| |
| 47 |
Theoretical studies on the magnetic switching controlled by stacking patterns of bis(maleonitriledithiolato) nickelate(III) dimers
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期刊论文 |
Ni, CL|Ni, ZP|Xie, JL|Meng, QJ|Chen, ZD|Ma, J|Ren, XM| |
| 48 |
Tuning of electronic structures of poly(p-phenylenevinylene) analogues of phenyl, thienyl, furyl, and pyrrolyl by double-bond linkages of group 14 and 15 elements
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期刊论文 |
Ma, J|Jiang, YS|Wang, YJ| |
| 49 |
Spin distribution in neutral polyene radicals: Pariser-Parr-Pople model studied with the density matrix renormalization group method
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期刊论文 |
Jiang, YS|Ma, HB|Liu, CG|Cai, F| |
| 50 |
Periodic density functional theory study of propane oxidative dehydrogenation over V2O5(001) surface
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期刊论文 |
Fu, Hui|Liu, Zhi-Pan|Wang, Wen-Ning|Fan, Kang-Nian|Li, Zhen-Hua| |
| 51 |
Oxidative dehydrogenation of ethane over V2O5 (001): A periodic density functional theory study
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期刊论文 |
Lu, Jing|Liu, Zhi-Pan|Dai, Guo-Liang|Fan, Kang-Nian|Wang, Wen-Ning| |
| 52 |
Interchain impacts on electronic structures of Heterocyclic oligomers and polymers containing group 14, 15, and 16 heteroatoms: Quantum chemical calculations in combination with molecular dynamics Simulations
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期刊论文 |
Wen, Jin|Zhang, Guiling|Ma, Jing| |
| 53 |
A localized molecular-orbital assembler approach for Hartree-Fock calculations of large molecules
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期刊论文 |
Li, W|Li, SH| |
| 54 |
Temperature-dependent statistical behavior of single molecular conductance in aqueous solution
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期刊论文 |
Jiang, Jun|Luo, Yi|Ma, Jing|Cao, Hui| |
| 55 |
First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni-Al alloys
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期刊论文 |
Zhu, Jiang-Bo|Wang, Wen-Ning|Fan, Kang-Nian|Qiao, Ming-Hua|Wang, Shun| |
| 56 |
Generalized energy-based fragmentation approach for computing the ground-state energies and properties of large molecules
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期刊论文 |
Li, Shuhua|Jiang, Yuansheng|Li, Wei| |
| 57 |
Decomposition of CH2O by lanthanum: A theoretical study
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期刊论文 |
Fan, Kang-Nian|Zhang, Guozhen|Li, Zhen Hua|Wang, Wen-Ning| |
| 58 |
Neural network correction for heats of formation with a larger experimental training set and new descriptors
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期刊论文 |
Fan, KN|Song, GL|Li, ZH|Wang, WN|Chen, GH|Duan, XM| |
| 59 |
Effects of Radical Site Location and Surface Doping on the Radical Chain-reaction on H-Si(100)-(2 x 1): A Density Functional Theory Study
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期刊论文 |
Pei, Yong|Zeng, Xiao Cheng|Ma, Jing| |
| 60 |
A fragment energy assembler method for Hartree-Fock calculations of large molecules
|
期刊论文 |
Fang, T|Li, W|Li, SH| |
| 61 |
Stable silicon-centered localized singlet 1,3-diradicals XSi(GeY2)(2)SiX: theoretical predictions
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期刊论文 |
Ma, Jing|Inagaki, Satoshi|Wang, Yong| |
| 62 |
Interfacial charge transfer and transport in polyacetylene-based heteroionic junctions: Quantum chemistry calculations and molecular dynamics simulations
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期刊论文 |
Cao, Hui|Ma, Jing|Fang, Tao|Li, Shuhua| |
| 63 |
Effects of beta C substituents and terminal unsaturated groups on H-abstraction reactions of unsaturated molecules on the H-terminated Si(100)-(2x1): Density functional theory investigations
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期刊论文 |
Ma, Jing|Pei, Yong| |
| 64 |
Density functional study of the interaction of molecular oxygen with small neutral and charged silver clusters
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期刊论文 |
Li, ZH|Fan, KN|Wang, WN|Zhou, H| |
| 65 |
[2+2] cycloaddition reactions of ethylene derivatives with the Si(100)-2x1 surface: A theoretical study
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期刊论文 |
Inagaki, S|Wang, Y|Pei, Y|Ma, J| |
| 66 |
AIN nanotube: Round or faceted?
|
期刊论文 |
Chen, Y|Ma, J|Chen, X|Hu, Z|Wu, Q| |
| 67 |
Borole/thiophene cooligomers and copolymers with quinoid structures and biradical characters
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期刊论文 |
Cao, H|Ma, J|Zhang, GL|Jiang, YS| |
| 68 |
Theoretical design of singlet localized sigma-diradicals: C(MH2)(3)C(M = Si, Ge, Sn, Ph)
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期刊论文 |
Inagaki, S|Ma, J|Wang, Y| |
| 69 |
Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters
|
期刊论文 |
Zhou, J|Fan, KN|Wang, WN|Li, ZH| |
| 70 |
Novel compounds with cobalt, copper, and nickel dimers sandwiched between benzene molecules: A DFT study
|
期刊论文 |
Fan, KN|Wang, WN|Zhou, J| |
| 71 |
Theoretical study of the reaction of Sc+ with SCO in gas phase
|
期刊论文 |
Dai, Guo-Liang|Fan, Kang-Nian| |
| 72 |
Theoretical study of the reaction of Cu+ and Zn+ with SCO in gas phase
|
期刊论文 |
Gao Li-Guo|Fan Kang-Nian|Wang Yong-Cheng|Dai Guo-Liang| |
| 73 |
Charge-doped and heteroatom-substituted polysilane, poly(vinylenedisilanylene), and poly(butadienylenedisilanylene): Electronic structures and band gaps
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期刊论文 |
Ma, J|Zhang, GL|Jiang, YS| |
| 74 |
A local contracted treatment of single and double excitations
|
期刊论文 |
Reinhardt, P.|Zhang, H.|Ma, J.|Malrieu, J. -P.| |
| 75 |
A multireference configuration interaction method based on the separated electron pair wave functions
|
期刊论文 |
Li, W|Li, SH|Ma, J| |
| 76 |
An efficient implementation of the "cluster-in-molecule" approach for local electron correlation calculations
|
期刊论文 |
Shen, Jun|Li, Shuhua|Li, Wei|Jiang, Yuansheng| |
