The calculation of molecular geometry by vector methodsdoi:10.1016/0022-2860(67)85006-3T. HenshallELSEVIERJournal of Molecular Structure
In this work, we address image segmentation in the scope of dosimetry using deep learning and make three main contributions: (a) to extend and optimize the architecture of an existing convolutional neural network (CNN) in order to obtain a fast, robust and accurate computed tomography (CT)-bas...
Richards, F.M.: Calculation of molecular volumes and areas for structures of known geometry. In: Diffraction Methods for Biological Macromolecules, part B. In: Wyckoff, H.W., Hirs, C.H.W., Timasheff, S.N. (eds.) Methods in Enzymology vol. 115, pp. 440–464. Academic, London (...
doi:10.1007/BF00528563Jacqueline LangletHans MeerSpringer-VerlagTheoretical Chemistry AccountsJ. Langlet and H. van der Meer, Calculation of molecular geometry with the PCILO method , Theor. Chim. Acta 21, 410–412 (1971) .
CALCULATION OF RDX MOLECULAR CRYSTAL GEOMETRY AND VIBRATIONAL FREQUENCIES UNDER HYDROSTATIC PRESSURERDXCRYSTAL06ORGANIC COMPOUNDSHIGH-PRESSURE EFFECTSFirst-principles calculations of the effects of hydrostatic pressure on RDX are performed using the all-electron CRYSTAL06 program. The lattice constants and ...
Calculation of quadratic hyperpolarizabilities for organicπelectron chromphores: molecular geometry sensitivity of second-order nonlinear optical response. Kanis D R,Marks J T,Ratner M A. International Journal of Quantum Chemistry . 1992Calculation of quadratic hyperpolarizabilities for organic π electron...
Mario MottaShiwei ZhangAmerican Institute of PhysicsMotta, M.; Zhang, S. Communication: Calculation of interatomic forces and optimiza- tion of molecular geometry with auxiliary-field quantum Monte Carlo. J. Chem. Phys. 2018, 148, 181101.
THECALIXARENESOFCALCULATIONARENESTUDIES ON CALIXARENES I THE CNDO/2 CALCULATION OF EQUILIBRIUM MOLECULAR GEOMETRY OF CALIX[4]ARENE IN CONE CONFORMATIONSTUDIE...Yong LIYan Zhao ZHENGJin Liang GuO and Xin Qi SONGDepartment of Chemistry, Tsinghua University, Beijing...
ARENESTUDIES ON CALIXARENES I THE CNDO/2 CALCULATION OF EQUILIBRIUM MOLECULAR GEOMETRY OF CALIX[4]ARENE IN CONE CONFORMATIONSTUDIE...doi:CNKI:SUN:FXKB.0.1994-09-019Yong LIYan Zhao ZHENGJin Liang GuO and Xin Qi SONGDepartment of Chemistry, Tsinghua University, Beijing中国化学快报:英文版...
Paul S. Crozier, Slab-geometry molecular dynamics simulations: development and appli- cation to calculation of activity coefficients, interfacial electrochemistry, and ion channel transport, (Dissertation 2001).Paul S. Crozier, Slab-geometry molecular dynamics simulations: development and appli- cation to...