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The zero-flux condition for the quantum theory of atoms in molecules beyond the Schr(o)dinger pictur
[会议论文] 作者：J.S.M.Anderson,P.W.Ayers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
The theory of atoms in molecules(AIM) as formulated by Prof.R.F.W.Bader and coworkers is a successful method for computing quantum mechanical atomic properties....
[会议论文] 作者：D.X.T.Yang,P.W.Ayers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
[会议论文] 作者：JamesS.M.Anderson;H.Nakashima;H.Nakatsuji;P.W.Ayers;,
来源：International Conference on Theoretical and High Performance 年份：2013
The local Schr(o)dinger equation (LSE) method is a very accurate method for solving the electronic Schr6dinger equation.It works by creating an analytic bas...
[会议论文] 作者：T.D.Kim,P.W.Ayers,F.Heidar-Zadeha,P.Bultinck,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
[会议论文] 作者：T.D.Kim,F.Heidar-Zadeha,P.Bultinck,P.W.Ayers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
Mulliken population analysis,while simple and mathematically elegant,often gives chemically unreasonable charges and erratic trends for large basis sets,especially if the basis sets include diffuse fu...
[会议论文] 作者：S.Fias,P.W.Ayers,F.De Proft,P.Geerlings,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
The nearsightedness of electronic matter(NEM) is a concept in quantum chemistry with important implications.but it has received relatively little attention and,...
[会议论文] 作者：F.Heidar-Zadeh,P.Bultinck,Toon Verstraelen,P.W.Ayers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
[会议论文] 作者：P.Geerlings,F.De Proft,S.Fias,P.W.Ayers,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
...
[会议论文] 作者：M.Franco-Pérez,J.L.Gázquez,P.W.Ayers,A.Vela,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
The electronic chemical potential μ and the chemical hardnessη are the two most important global reactivity indexes related with the response of an electronic system to the transference of electronic...
Antisymmetric products of nonorthogonal geminalsa new twist on an old approach to strong electron co
[会议论文] 作者：P.W.Ayers,K.Boguslawski,P.Bultinck,S.De Baerdemacker,P.A.Johnson,P.A.Limacher,P.Tecmer,D.Van Neck,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
The correlation between different electrons motions is mostly local(electrons that are far from each other tend to move independently) and it is dominated by th...
[会议论文] 作者：S.De Baerdemacker,P.W.Ayers,K.Boguslawski,P.Bultinck,P.W.Claeys,P.A.Johnson,P.A.Limacher,P.Tecmer,M.Van,
来源：The 15th ICQC International Congress of Quantum Chemistry(第1 年份：2015
Strong electron correlation is at the heart of chemical bonding.The intuitive picture is provided by General Valence Bond(GVB) theory,describing the chemical bo...
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