News

VALBO 2018 held successfully in Marseille, France

VALBO 2018 successfully held recently in Marseille, France.

The topic of VALBO 2018 is "Understanding Chemistry and Biochemistry with Conceptual Models". It's composed of two parts. The first part is the satellite meeting of 16 ICQC from 24-26, June, and the second is VB workshop from 27-29, June. The aim of this VB workshop is to learn valence bond theory and softwares, including ab initio VB software XMVB and EVB softwares TINK-MPI and Q. The three-day workshop consists of lectures in the first day, and hands-on labs with exercises in the rest 2 days. See this link for details.

Group Meeting On Oct. 13, 2017

[Date & Time] 14:30, Oct. 13, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Zheng Pei
[Title] Describing the optical properties of molecules near metal nano-particles by combining CPIM and EFP Method
[Abstract] Capacitance- polarizability interaction model (CPIM), which considers nano-particle as a collection of N interacting atoms, could well describe interaction of molecule and metal nano-particles, such as in surface-enhanced Raman scattering. Meanwhile, the effect of solvent molecules could be included easily in effective fragment potential(EFP) method that have been a module in Q-Chem. In this report, the CPIM and EFP method will be introduced first. Then, I will present a method that using charges, dipoles and polarizabilities of metal nano-particles, generated from classical CPIM, as a type of EFP and excitation energy of a example molecule.
Reference
[1] Jensen L L, Jensen L. Electrostatic interaction model for the calculation of the polarizability of large noble metal nanoclusters[J]. The Journal of Physical Chemistry C, 2008, 112(40): 15697-15703.
[2] Gordon M S, Freitag M A, Bandyopadhyay P, et al. The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry[J]. The Journal of Physical Chemistry A, 2001, 105(2): 293-307.
[3] Morton S M, Jensen L. A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles[J]. The Journal of chemical physics, 2010, 133(7): 074103.
[4] Zhao L, Jensen L, Schatz G C. Pyridine− Ag20 Cluster: A Model System for Studying Surface-Enhanced Raman Scattering[J]. Journal of the American chemical society, 2006, 128(9): 2911-2919.
[Speaker 2] Mingxing Ren

Group Meeting On Sep. 29, 2017

[Date & Time] 14:30, Sept. 29, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Yang Zhang
[Title] Photodissociation of formaldehyde: A valence bond study of potential energy surface
[Abstract] In this talk, Features of the S0, S1,S2 potential energy surface of formaldehyde relevant to its dissociation to molecularproducts, H2 + CO, will be disscussed. This work is mainly based on valence bond electronic state wave-function where localized orbitals are used. Compared to CASSCF calculations, our work reappear the potential energy surfaces and show new features.
[Speaker 2] Bo Ma

Group Meeting On Sept. 22, 2017

[Date & Time] 14:30, Sept. 22, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker] Fuming Ying
Introduction to Our Group and introduce new students from all over the CHINA.

Valence Bond Tutorial Course in CB2017

[Date & Time] September 4-7, 2017 in Aachen, Germany
The tutorial course takes place following the conference The Chemical Bonds at the 21st Century-2017, a satellite meeting to the WATOC 2017 in Munich.
A new enhanced version of the XMVB program (XMVB 3.0) will be released for this tutorials, that will be again significantly improved in terms of computational efficiency compared to the current version. Computational chemistry has experienced a rapid growth in recent years. However, despite the “chemical bond” concept being a paramount cornerstone in chemistry, many of the research works have been devoted to the pure computations with little insight related to the chemist’s conceptual models.

Group Meeting On Jul. 13, 2017

[Date & Time] 14:30, July 13, 2017
[Venue] Room 221, Lujiaxi Building
Mid-term examination practice for students

Group Meeting On Jul. 13, 2017

[Date & Time] 14:30, July 13, 2017
[Venue] Room 221, Lujiaxi Building
Opening report practice for newbies

Group Meeting On Jul. 06, 2017

[Date & Time] 14:30, July 06, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker] Chen Zhou
[Title] The determinant tensor transformation in TBVBSCF
[Abstract] In tensor-based VBSCF (TBVBSCF) method, a set of biorthogonal orbitals are built to reduce the computational cost of VBSCF method. I will present some details of the process of the transformation of determinant basis, including how it performs, how to partite a determinant into sub-strings, how to address a determinant during the transformation, and how to deduce the restrictions of the transformtion, ...
[Speaker 2] Sifeng Chen

Group Meeting On Jun. 29, 2017

[Date & Time] 14:30, Jun. 29, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Mingxing Ren
[Title]​ An extension method based on generalized Mulliken-Hush treatment for the calculation of electron transfer matrix elements
[Abstract] The electronic coupling between localized donor (D) and acceptor (A) sites can be an important factor in controlling the rates of electron transfer (et) reactions. A number of methods based on quantum chemical calculations have been proposed and applied to obtain estimates of HDA. The generalized Mulliken–Hush method is the most widely used one. However, the GMH model retains the assumption that the diabatic states localized at different sites have zero off-diagonal dipole moment matrix elements.In this talk, I will talk about an extension method based on generalized Mulliken-Hush treatment for the calculation of electron transfer matrix elements
[Speaker 2] Pengcheng Zhang

Congratulations for junjing Gu

Congrats to junjing on his nice work "Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes"

doi: 10.1021/jacs.7b04410

Group Meeting On Jun. 22, 2017

[Date & Time] 14:30, Jun. 22, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker] Xuhui Lin
Xuhui is practice for Mid-term examination

Group Meeting On Jun. 15, 2017

[Date & Time] 14:30, Jun. 15, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Bo Ma
[Title]​ Theoretical Studies on the Mechanisms of Photoaddition of Acrylonitrile to Benzene.
[Abstract] Cycloadditions are among the most efficient chemical processes, combining atom economy, stereospecificity, and the ability to generate molecular complexity in a single step. It is thus not surprising that they have become increasingly popular among synthetic chemists, and a very large fraction of complex (natural) products syntheses include cycloadditions, often as the key step. In this talk, I will talk about the mechanisms of photoaddition of acrylonitrile to benzene.
[Speaker 2] Xin Liu

Group Meeting On Jun. 01, 2017

[Date & Time] 14:30, Jun. 01, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Sifeng Chen
[Title] VB-based Energy Decomposition Analysis for cation-pi
[Abstract] Until now, the nature of cation-pi interaction is still not clear. One of the great advantages for classical VB theory is its visually intuitive wave function, which is expressed as a linear combination of chemically meaningful structures, and offering thereby insight for weak interaction. Therefore, in this group meeting, I will introduce VB-based Energy Decomposition Analysis for cation-pi.
[Speaker 2] Yang Zhang

Group Meeting On May. 25, 2017

[Date & Time] 14:30, May. 25, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Dan Shen
[Title] The influence of solvent effects to the Halogen bond, a GKS-EDA study
[Abstract] The behaviors of halogen bond in gas and water were studied theoretically by Generalized Kohn-Sham energy decomposition analysis (GKS-EDA) and energy decomposition analysis with polarized continuum model (EDA-PCM). Tens of halogen bond dimers have been studied. In gas phase those dimers can be classified as two parts: dominated by polarization and correlation. When it came to water solvation, the interaction energy of halogen bonds which dominated by polarization increased a lot. But halogen bonds which dominated by correlation do not changed too much.
[Speaker 2] Fuming Ying

Group Meeting On May. 18, 2017

[Date & Time] 14:30, May. 18, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Xiping Gong
[Title] 基于Cholesky分解的价键自洽场方法(cd-VBSCF)
[Abstract] 本文将讲述硕士三年的主要工作。报告将讲述cd-VBSCF的理论、如何程序化、 如何嵌入到XMVB程序、如何使用、以及应用等。
[Speaker 2] Jiamin Luan, Peikun Zheng

Group Meeting On May. 04, 2017

[Date & Time] 14:30, May. 04, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Zhen Tang
[Title] The study of pancake bonding interaction: Multicenter long bond
[Abstract] Multicenter long bond, which also named pancake bond, was used to describe the structure of dimers like neutral radical phenalenyl dimer and TCNE anion radical dimer. For phenalenyl dimer, the distance(3.2A) between the two monomer was shorter than the classical van der Waals radii(3.4A) but longer than the conventional covalent C-C bonds length(around 1.54A). This phenomenon is mainly attributed to the comprehensive influence of π-π stackle van der Waal interaction and randical-radical overlap bonding.
[Speaker 2] Xiping Gong

Group Meeting On Apr. 27, 2017

[Date & Time] 14:30, Apr. 27, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Zongyuan Liu
[Title] GKS-EDA study on phenol benzene complex in solvation or electric field
[Abstract] Hydrogen bonds and aromatic interactions are of widespread importance in chemistry, abiology, and materials science. Electrostatics play a fundamental role in these interactions.. In this paper1, phenol forms a weak hydrogen bond complex with the π-cloud of benzene and the experimental results suggest that electrostatics dominate them. But we think that the correlation (or dispersion dominate them ) and I will show the evidenve I collected.
1. Saggu, M.; Levinson, N. M.; Boxer, S. G. J. Am. Chem. Soc. 2011, 133, 17414-17419
[Speaker 2] Xuhui Lin

Group Meeting On Apr. 20, 2017

[Date & Time] 14:30, Apr. 13, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Xin Liu
[Title] VB study of the ionic-neutral curve crossing of alkali-halogen in Harpooning Effect
[Abstract] Alkali-halogen have been widely used to study Harpooning Effect mechanism. In this seminar, I will introduce other methods in order to demonstrate VB methods have a advantage on finding the accurate curve crossing point and obtaining coupling matrix element. Then I will show the examples of LiH and LiF moleculars. In this report, the background and sevreal researching approaches of conical intersection is mainly discussed.
[Speaker 2] Chen Zhou

Group Meeting On Apr. 13, 2017

[Date & Time] 14:30, Apr. 13, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Yang Zhang
[Title] Literature research: Molecular dynamics through a conical intersection
[Abstract] Nonadiabatic effects play an important role in many areas of physics and chemistry. The coupling between electrons and nuclei may lead to the formation of a conical intersection between potential energy surfaces. At such intersections the Born-Oppenheimer approximation breaks down. The basic theory is required to understand and describe conical intersection. In this report, the background and sevreal researching approaches of conical intersection is mainly discussed.
[Speaker 2] Dan Shen

Group Meeting On Mar. 23, 2017

[Date & Time] 14:30, Mar. 23, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Pengcheng Zhang
[Title] Applying spacial-different electric field to the quantum system: An improved FDTD/rt-TDDFT scheme
[Abstract] Based on the previous mixed FDTD/rt-TDDFT studies, I have improved the calculation process and now the spacial-different electric field instead of one point field can be added into the QM part. After applying the new code, the enhanced absorption spectra become a little different than before, and some new features are shown.
[Speaker 2] Zheng Tang

Group Meeting On Mar. 16, 2017

[Date & Time] 14:30, Mar. 16, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Xiping Gong
[Title] The computation of Fock matrix in the cd-VBSCF method
[Abstract] The valence bond self-consistent field (VBSCF) method has some obstacles for large systems. However, the storage and computational scaling can be reduced by using Cholesky technique. In this talk, I will first review this method, and some efforts will be made to the computation of modified Fock matrix.
[Speaker 2] Zongyuan Liu

Group Meeting On Mar. 09, 2017

[Date & Time] 14:30, Mar. 09, 2017
[Venue] Room 221, Lujiaxi Building
[Speaker 1] Xuhui Lin
[Title] Extracting electron transfer matrix element from ab initio VB theory
[Abstract] VB theory which use the localization orbitals is a useful tool to construct diabatic state. The diabatic state is an important concept in Electron transfer process especially in Marcus theory. We want use the VB theory to calculate the electron transfer matrix element which determine the rate constant of electron transfer process. In this group meeting, I will use the He2+system and benzene-cl system to show how to calculate the electron transfer matrix element.
[Speaker 2] Junjing Gu