The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computational quantum chemistry is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry. This stand-alone work presents the cutting edge of research in computational quantum mechanics. Supplemented with more than 150 illustrations, it provides evaluations of a broad range of methods, including: * Quantum Monte Carlo methods in chemistry * Monte Carlo methods for real-time path integration * The Redfield equation in condensed-phase quantum dynamics * Path-integral centroid methods in quantum statistical mechanics and dynamics * Multiconfigurational perturbation theory-applications in electronic spectroscopy * Electronic structure calculations for molecules containing transition metals * And more Contributors to New Methods in Computational Quantum Mechanics KERSTIN ANDERSSON, Department of Theoretical Chemistry, Chemical Center, Sweden DAVID M. CEPERLEY, National Center for Supercomputing Applications and Department of Physics, University of Illinois at Urbana-Champaign, Illinois MICHAEL A. COLLINS, Research School of Chemistry, Australian National University, Canberra, Australia REINHOLD EGGER, Fakultät für Physik, Universität Freiburg, Freiburg, Germany ANTHONY K. FELTS, Department of Chemistry, Columbia University, New York RICHARD A. FRIESNER, Department of Chemistry, Columbia University, New York MARKUS P. FÜLSCHER, Department of Theoretical Chemistry, Chemical Center, Sweden K. M. HO, Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa C. H. MAK, Department of Chemistry, University of Southern California, Los Angeles, California PER-ÅKE Malmqvist, Department of Theoretical Chemistry, Chemical Center, Sweden MANUELA MERCHán, Departamento de Química Física, Universitat de Valéncia, Spain LUBOS MITAS, National Center for Supercomputing Applications and Materials Research Laboratory, University of Illinois at Urbana-Champaign, Illinois STEFANO OSS, Dipartimento di Fisica, Università di Trento and Istituto Nazionale di Fisica della Materia, Unità di Trento, Italy KRISTINE PIERLOOT, Department of Chemistry, University of Leuven, Belgium W. THOMAS POLLARD, Department of Chemistry, Columbia University, New York BJÖRN O. ROOS, Department of Theoretical Chemistry, Chemical Center, Sweden LUIS SERRANO-ANDRÉS, Department of Theoretical Chemistry, Chemical Center, Sweden PER E. M. SIEGBAHN, Department of Physics, University of Stockholm, Stockholm, Sweden WALTER THIEL, Institut für Organische Chemie, Universität Zürich, Zürich, Switzerland GREGORY A. VOTH, Department of Chemistry, University of Pennsylvania, Pennsylvania C. Z. Wang, Ames Laboratory and Department of Physi

учебная и научная литература

научно-популярная литература

зарубежная образовательная литература

знания и навыки

New Methods in Computational Quantum Mechanics

Modern Thermodynamics. From Heat Engines to Dissipative Structures

Advances in Chemical Physics. Volume 117

Advances in Chemical Physics, Volume 9

Advances in Chemical Physics. Volume 127

Advances in Chemical Physics. Volume 123

Advances in Chemical Physics. Volume 61

Advances in Chemical Physics. Volume 65

Advances in Chemical Physics. Volume 110

любовные романы

фэнтези

современная русская литература

современные любовные романы

современная зарубежная литература

детективы

об истории серьезно

приключения

книги о приключениях

ужасы / мистика

учебники и пособия для вузов

cтихи, поэзия

книги по психологии

стихи и поэзия

гуманитарные и общественные науки

русская классика

мистика

боевики, остросюжетная литература

публицистическая литература

FROM RAGS TO ROMANCEWhen a case of mistaken identity lands ranch cook Emmylou Brown in the arms of her childhood crush Deston Rhodes–heir to a fortune and her boss at Oakvale–their mutual desire unravels into a torrid night of lust. The evening takes a sharp turn though: A sudden mishap could mean motherhood for Emmylou!Struggling with unwelcome emotion, Deston whisks beautiful Emmylou into a whirlwind of Cinderella romance while the truth remains hidden. But reality awaits…. If Deston discovers the real name behind the face he's fallen for, the fairy tale ends–or will it? After all, Emmylou opened his guarded heart. Would he let arrogance and lies tear them apart?

The Millionaire's Secret Baby

District Attorney Kelly Whalen was investigating a case that led into the highest circles of Texas society, a murder that someone very important wanted to remain a mystery.And she was going to need help from the last person she wanted in her life – the ex-husband she'd never quite gotten out of her system . Tony Ashcroft still knew more about crime than any detective in Houston.Trouble was, he also knew how to get under Kelly's skin – and make her want him with the same breathless hunger she'd always felt for him. And working with him, day after day and night after night, was really turning out to be murder .

зарубежные детективы

The Detective And The D.A.

His tempting captive!Captain Pierre Dammartin is a man of honour, but his captive, Josephine Mallington, is the daughter of his sworn enemy…and his temptation. She is the one woman he should hate, yet her innocence brings hope to his battle-weary heart. Josephine senses that the hard-faced Captain both despises and desires her. Although she should fear him, her growing passion will not be ignored.But as the Peninsular War rages on, can the strength of their love conquer all that divides them?

исторические любовные романы

историческая литература

серьезное чтение

The Captain's Forbidden Miss

SAUNDERS SOUND-OFFWHERE ARE THEY NOW?SAUNDERS UNIVERSITY KEEPS TRACK OF ITS NOTABLE ALUMNICassidy MaxwellAt Saunders, Cassidy had it all: brains, beauty and the attention of every man on campus–including the secret crush who was also a professor! Now she's living the glamorous life in jolly old England as the U.S. Ambassador's right-hand woman. We just wonder where she disappeared to at the end of senior year…Eric BarnesWhen brilliant Eric Barnes left Saunders, he didn't let a lost love get in the way of a successful career. But he's never been able to fully shed the memory of the only woman who'd captured his heart. Maybe it's time to travel across the world to rediscover her….

Secrets Of A Good Girl

Regina Bellini doesn't believe in love at first sight. After all, she knows firsthand that thinking with your heart can only lead to trouble.But then Regina is forced to work for the one man who makes her heart stand still–Dane Conlan. And the storm of emotion brewing within her is undeniable. Perhaps even enough to tempt her into saying yes to her boss, in spite of what–and who–stands between them.

Saying Yes to the Boss

Raphael’s heart was lost…Until he found Maggie again!Brooding surgeon Dr Raphael Boucher finds his way to Sydney and the one woman he has never been able to forget. As they work together, it’s clear that Maggie Louis is the only person who can make him feel alive again. But Raphael must return to Paris and resolve his past before they can finally be together…

зарубежные любовные романы

Reunited With Her Parisian Surgeon

A princess in hiding… 

Dispatched by the King to retrieve his headstrong errant daughter, Lucas Garcia thinks it will be just another day at the office. That’s before he meets Princess Claudine Verbault, who’s adamant that returning to the kingdom that banished her as a child is never going to happen.
A barely concealed attraction!

Hidden from the spotlight, the now independent Claudia has learned the art of being the anti-perfect princess. But Lucas does not look like the kind of man to accept insubordination! If only she could bargain with this frustratingly immovable mangive him something to distract him from his duty!

A location to die for and a romance that’s bursting with emotion! Works for me!’ Heather, 56, North London

Princess in the Iron Mask

Полная версия

New Methods in Computational Quantum Mechanics

Другие книги автора